******************************************************************
********** LSDALTON - An electronic structure program **********
******************************************************************
This is output from LSDALTON 2015.0
IF RESULTS OBTAINED WITH THIS CODE ARE PUBLISHED,
THE FOLLOWING PAPER SHOULD BE CITED:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen,
J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald,
A. Halkier, C. Haettig, H. Heiberg,
T. Helgaker, A. C. Hennum, H. Hettema,
E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen,
D. Jonsson, P. Joergensen, J. Kauczor,
S. Kirpekar, T. Kjaergaard, W. Klopper,
S. Knecht, R. Kobayashi, H. Koch, J. Kongsted,
A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman,
J. Olsen, J. M. H. Olsen, A. Osted,
M. J. Packer, F. Pawlowski, T. B. Pedersen,
P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin,
P. Salek, C. C. M. Samson, A. Sanchez de Meras,
T. Saue, S. P. A. Sauer, B. Schimmelpfennig,
K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid,
P. R. Taylor, A. M. Teale, E. I. Tellgren,
D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson,
M. Ziolkowski, and H. AAgren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. (doi: 10.1002/wcms.1172)
LSDALTON authors in alphabetical order (main contribution(s) in parenthesis)
----------------------------------------------------------------------------
Vebjoern Bakken, University of Oslo, Norway (geometry optimizer)
Radovan Bast, KTH Stockholm, Sweden (CMake, Testing)
Sonia Coriani, University of Trieste, Italy (response)
Patrick Ettenhuber, Aarhus University, Denmark (CCSD)
Trygve Helgaker, University of Oslo, Norway (supervision)
Stinne Hoest, Aarhus University, Denmark (SCF optimization)
Ida-Marie Hoeyvik, Aarhus University, Denmark (orbital localization, SCF optimization)
Robert Izsak, University of Oslo, Norway (ADMM)
Branislav Jansik, Aarhus University, Denmark (trilevel, orbital localization)
Poul Joergensen, Aarhus University, Denmark (supervision)
Joanna Kauczor, Aarhus University, Denmark (response solver)
Thomas Kjaergaard, Aarhus University, Denmark (response, integrals)
Andreas Krapp, University of Oslo, Norway (FMM, dispersion-corrected DFT)
Kasper Kristensen, Aarhus University, Denmark (response, DEC)
Patrick Merlot, University of Oslo, Norway (ADMM)
Cecilie Nygaard, Aarhus University, Denmark (SOEO)
Jeppe Olsen, Aarhus University, Denmark (supervision)
Simen Reine, University of Oslo, Norway (integrals, geometry optimizer)
Vladimir Rybkin, University of Oslo, Norway (geometry optimizer, dynamics)
Pawel Salek, KTH Stockholm, Sweden (FMM, DFT functionals)
Andrew M. Teale, University of Nottingham England (E-coefficients)
Erik Tellgren, University of Oslo, Norway (density fitting, E-coefficients)
Andreas J. Thorvaldsen, University of Tromsoe, Norway (response)
Lea Thoegersen, Aarhus University, Denmark (SCF optimization)
Mark Watson, University of Oslo, Norway (FMM)
Marcin Ziolkowski, Aarhus University, Denmark (DEC)
NOTE:
This is an experimental code for the evaluation of molecular
energies and properties using various electronic structure models.
The authors accept no responsibility for the performance of the code or
for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org"
for further information.
This is an MPI run using 4 processes.
Who compiled | luca
Host | fend01.cluster
System | Linux-2.6.18-400.1.1.el5
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | OFF
MPI | ON
Fortran compiler | /software/kemi/openmpi-1.6.5-i4/bin/mpif90
Fortran compiler version | ifort (IFORT) 13.0.1 20121010
C compiler | /software/kemi/openmpi-1.6.5-i4/bin/mpicc
C compiler version | icc (ICC) 13.0.1 20121010
C++ compiler | /software/kemi/openmpi-1.6.5-i4/bin/mpicxx
C++ compiler version | unknown
Static linking | OFF
Last Git revision | d34efb170c481236ad60c789dea90a4c857c6bab
Configuration time | 2015-02-24 13:49:12.548378
Start simulation
Date and time (Linux) : Tue Apr 28 08:54:23 2015
Host name : node035.cluster
-----------------------------------------
PRINTING THE MOLECULE.INP FILE
-----------------------------------------
BASIS
6-311+G* Aux=df-def2
PDB structure
Atomtypes=20 Angstrom
Charge=6.0 Atoms=4
C 18.258003 20.127001 23.592003
C 15.144551 24.645008 15.636258
C 20.077004 18.611003 13.563000
C 18.509004 15.792977 20.974997
Charge=7.0 Atoms=1
N 17.275994 20.444992 20.275008
Charge=6.0 Atoms=4
C 17.684998 20.363000 24.999003
C 13.882860 25.434721 15.763903
C 20.216000 18.596000 12.048000
C 18.204004 16.945005 21.909005
Charge=7.0 Atoms=1
N 16.726960 22.051938 17.852984
Charge=8.0 Atoms=2
O 15.873112 24.603749 14.606623
O 18.733995 14.588014 21.294998
Charge=6.0 Atoms=2
C 18.669025 20.918008 25.996001
C 17.048974 16.604992 22.765999
Charge=7.0 Atoms=1
N 18.104001 18.283001 18.432996
Charge=6.0 Atoms=14
C 16.126999 16.460000 25.019000
C 17.887003 18.104017 21.007992
C 15.857956 22.528946 20.248990
C 17.102017 22.010962 15.332995
C 18.702003 17.430004 16.095011
C 14.842010 21.167001 22.788001
C 14.398923 24.893913 18.886952
C 17.015000 20.459995 12.784002
C 18.966997 14.598002 17.503998
C 19.026002 21.564001 28.381001
C 17.392016 19.461995 21.274994
C 16.015930 22.759944 18.810980
C 17.742981 20.704006 15.175995
C 18.420010 17.273998 17.498982
Charge=8.0 Atoms=2
O 19.884982 21.356992 25.816000
O 15.880016 16.253006 22.319006
Charge=6.0 Atoms=4
C 17.034013 19.900005 22.672006
C 15.311039 23.908987 18.191978
C 18.182999 20.337999 13.780996
C 18.650999 15.920004 18.141017
Charge=8.0 Atoms=2
O 18.263993 20.959997 27.316997
O 17.268003 16.673000 24.149996
Charge=6.0 Atoms=8
C 16.322003 21.217009 22.394003
C 15.668388 23.762535 16.745221
C 18.624008 18.888998 13.958996
C 18.463004 16.275994 19.570985
C 16.486975 21.388018 20.903989
C 16.552029 22.564005 16.580983
C 18.450005 18.657002 15.430007
C 18.123000 17.692003 19.616020
Charge=7.0 Atoms=1
N 18.069991 19.748994 16.145992
Charge=12.0 Atoms=1
Mg 17.706985 20.303977 18.199000
Charge=7.0 Atoms=1
N 12.688992 21.669007 6.048999
Charge=6.0 Atoms=2
C 13.629013 22.377994 6.926009
C 14.778998 21.462988 7.357009
Charge=8.0 Atoms=1
O 15.963987 21.832004 7.334998
Charge=6.0 Atoms=7
C 12.868016 22.903016 8.157979
C 13.717027 23.590975 9.202986
C 14.573105 24.646886 8.861018
C 13.641932 23.214981 10.544012
C 15.341778 25.294086 9.822094
C 14.379064 23.873825 11.509048
C 15.243978 24.900437 11.159734
Charge=8.0 Atoms=1
O 16.003349 25.563084 12.104249
Charge=1.0 Atoms=49
H 18.932683 19.250475 23.586151
H 18.873316 20.984557 23.256323
H 20.751134 19.373667 14.003206
H 20.414097 17.640784 13.979026
H 17.273695 19.408545 25.404661
H 16.819861 21.066268 24.965772
H 13.544304 25.819380 14.790110
H 14.029674 26.304594 16.422574
H 13.072387 24.831351 16.196264
H 19.891998 19.544020 11.598132
H 19.620021 17.799658 11.587018
H 21.258391 18.438360 11.743936
H 19.115710 17.169926 22.535375
H 16.589606 16.087733 25.940020
H 15.438205 15.721366 24.584819
H 15.626102 17.420156 25.162035
H 15.267554 23.221335 20.819860
H 16.964765 22.634829 14.449087
H 19.025758 16.563064 15.530140
H 14.712173 20.955147 23.854054
H 14.301248 20.392808 22.226428
H 14.339074 22.119021 22.578928
H 14.589028 24.911205 19.967518
H 13.349019 24.616150 18.729294
H 14.552826 25.910386 18.505251
H 16.735941 21.510075 12.621981
H 16.120850 19.935362 13.136074
H 17.286635 20.051158 11.803982
H 19.939115 14.622302 16.991429
H 18.196463 14.315367 16.772104
H 19.011374 13.802791 18.269682
H 18.964735 20.827554 29.189244
H 18.512486 22.499289 28.623750
H 20.065796 21.746566 28.073372
H 16.358568 19.137292 23.134754
H 19.020974 20.996011 13.448387
H 16.807790 22.080183 22.914840
H 17.955771 18.194101 13.386163
H 13.045142 21.614029 5.097953
H 11.787063 22.134912 6.008142
H 14.105721 23.265925 6.411579
H 14.497258 20.459539 7.697103
H 12.309012 22.060142 8.621753
H 12.087554 23.621241 7.823986
H 14.655329 24.963562 7.820227
H 12.985542 22.395684 10.843578
H 16.021299 26.100466 9.549071
H 14.300278 23.571424 12.555180
H 15.924362 24.981260 13.621905
-----------------------------------------
PRINTING THE LSDALTON.INP FILE
-----------------------------------------
**INTEGRAL
.DENSFIT
**WAVE FUNCTION
.DFT
PBE0
*DENSOPT
.START
TRILEVEL
.ARH
.CONVDYN
TIGHT
**RESPONS
.NEXCIT
5
*END OF INPUT
MOLPRINT IS SET TO 0
Coordinates are entered in Angstroms and converted to atomic units.
Conversion factor : 1 bohr = 0.52917721 A
Integrals calculated using 4 fragments
BASISSETLIBRARY : REGULAR
BASISSETLIBRARY
Number of Basisset 1
BASISSET: 6-311+G*
CHARGES: 6.0000 7.0000 8.0000 12.0000 1.0000
BASISSETLIBRARY : AUXILIARY
BASISSETLIBRARY
Number of Basisset 1
BASISSET: df-def2
CHARGES: 6.0000 7.0000 8.0000 12.0000 1.0000
CALLING BUILD BASIS WITH DEFAULT REGULAR BASIS
OPENING FILE/users/software/kemi/DALTON2015/dalton_parallel/basis/6-311+G*
CALLING BUILD BASIS WITH DEFAULT AUXILIARY BASIS
OPENING FILE/users/software/kemi/DALTON2015/dalton_parallel/basis/df-def2
THE MOLECULE
--------------------------------------------------------------------
Molecular Charge : 0.0000
Regular basisfunctions : 1453
Auxiliary basisfunctions : 5370
Valence basisfunctions : 0
Primitive Regular basisfunctions : 2324
Primitive Auxiliary basisfunctions : 6740
Primitive Valence basisfunctions : 0
--------------------------------------------------------------------
--------------------------------------------------------------------
atom charge Atomicbasis Auxiliarybasisset Phantom nPrimREG nContREG
--------------------------------------------------------------------
1 6.000 6-311+G* df-def2 F 35 22
2 6.000 6-311+G* df-def2 F 35 22
3 6.000 6-311+G* df-def2 F 35 22
4 6.000 6-311+G* df-def2 F 35 22
5 7.000 6-311+G* df-def2 F 35 22
6 6.000 6-311+G* df-def2 F 35 22
7 6.000 6-311+G* df-def2 F 35 22
8 6.000 6-311+G* df-def2 F 35 22
9 6.000 6-311+G* df-def2 F 35 22
10 7.000 6-311+G* df-def2 F 35 22
11 8.000 6-311+G* df-def2 F 35 22
12 8.000 6-311+G* df-def2 F 35 22
13 6.000 6-311+G* df-def2 F 35 22
14 6.000 6-311+G* df-def2 F 35 22
15 7.000 6-311+G* df-def2 F 35 22
16 6.000 6-311+G* df-def2 F 35 22
17 6.000 6-311+G* df-def2 F 35 22
18 6.000 6-311+G* df-def2 F 35 22
19 6.000 6-311+G* df-def2 F 35 22
20 6.000 6-311+G* df-def2 F 35 22
21 6.000 6-311+G* df-def2 F 35 22
22 6.000 6-311+G* df-def2 F 35 22
23 6.000 6-311+G* df-def2 F 35 22
24 6.000 6-311+G* df-def2 F 35 22
25 6.000 6-311+G* df-def2 F 35 22
26 6.000 6-311+G* df-def2 F 35 22
27 6.000 6-311+G* df-def2 F 35 22
28 6.000 6-311+G* df-def2 F 35 22
29 6.000 6-311+G* df-def2 F 35 22
30 8.000 6-311+G* df-def2 F 35 22
31 8.000 6-311+G* df-def2 F 35 22
32 6.000 6-311+G* df-def2 F 35 22
33 6.000 6-311+G* df-def2 F 35 22
34 6.000 6-311+G* df-def2 F 35 22
35 6.000 6-311+G* df-def2 F 35 22
36 8.000 6-311+G* df-def2 F 35 22
37 8.000 6-311+G* df-def2 F 35 22
38 6.000 6-311+G* df-def2 F 35 22
39 6.000 6-311+G* df-def2 F 35 22
40 6.000 6-311+G* df-def2 F 35 22
41 6.000 6-311+G* df-def2 F 35 22
42 6.000 6-311+G* df-def2 F 35 22
43 6.000 6-311+G* df-def2 F 35 22
44 6.000 6-311+G* df-def2 F 35 22
45 6.000 6-311+G* df-def2 F 35 22
46 7.000 6-311+G* df-def2 F 35 22
47 12.000 6-311+G* df-def2 F 49 30
48 7.000 6-311+G* df-def2 F 35 22
49 6.000 6-311+G* df-def2 F 35 22
50 6.000 6-311+G* df-def2 F 35 22
51 8.000 6-311+G* df-def2 F 35 22
52 6.000 6-311+G* df-def2 F 35 22
53 6.000 6-311+G* df-def2 F 35 22
54 6.000 6-311+G* df-def2 F 35 22
55 6.000 6-311+G* df-def2 F 35 22
56 6.000 6-311+G* df-def2 F 35 22
57 6.000 6-311+G* df-def2 F 35 22
58 6.000 6-311+G* df-def2 F 35 22
59 8.000 6-311+G* df-def2 F 35 22
60 1.000 6-311+G* df-def2 F 5 3
61 1.000 6-311+G* df-def2 F 5 3
62 1.000 6-311+G* df-def2 F 5 3
63 1.000 6-311+G* df-def2 F 5 3
64 1.000 6-311+G* df-def2 F 5 3
65 1.000 6-311+G* df-def2 F 5 3
66 1.000 6-311+G* df-def2 F 5 3
67 1.000 6-311+G* df-def2 F 5 3
68 1.000 6-311+G* df-def2 F 5 3
69 1.000 6-311+G* df-def2 F 5 3
70 1.000 6-311+G* df-def2 F 5 3
71 1.000 6-311+G* df-def2 F 5 3
72 1.000 6-311+G* df-def2 F 5 3
73 1.000 6-311+G* df-def2 F 5 3
74 1.000 6-311+G* df-def2 F 5 3
75 1.000 6-311+G* df-def2 F 5 3
76 1.000 6-311+G* df-def2 F 5 3
77 1.000 6-311+G* df-def2 F 5 3
78 1.000 6-311+G* df-def2 F 5 3
79 1.000 6-311+G* df-def2 F 5 3
80 1.000 6-311+G* df-def2 F 5 3
81 1.000 6-311+G* df-def2 F 5 3
82 1.000 6-311+G* df-def2 F 5 3
83 1.000 6-311+G* df-def2 F 5 3
84 1.000 6-311+G* df-def2 F 5 3
85 1.000 6-311+G* df-def2 F 5 3
86 1.000 6-311+G* df-def2 F 5 3
87 1.000 6-311+G* df-def2 F 5 3
88 1.000 6-311+G* df-def2 F 5 3
89 1.000 6-311+G* df-def2 F 5 3
90 1.000 6-311+G* df-def2 F 5 3
91 1.000 6-311+G* df-def2 F 5 3
92 1.000 6-311+G* df-def2 F 5 3
93 1.000 6-311+G* df-def2 F 5 3
94 1.000 6-311+G* df-def2 F 5 3
95 1.000 6-311+G* df-def2 F 5 3
96 1.000 6-311+G* df-def2 F 5 3
97 1.000 6-311+G* df-def2 F 5 3
98 1.000 6-311+G* df-def2 F 5 3
99 1.000 6-311+G* df-def2 F 5 3
100 1.000 6-311+G* df-def2 F 5 3
101 1.000 6-311+G* df-def2 F 5 3
102 1.000 6-311+G* df-def2 F 5 3
103 1.000 6-311+G* df-def2 F 5 3
104 1.000 6-311+G* df-def2 F 5 3
105 1.000 6-311+G* df-def2 F 5 3
106 1.000 6-311+G* df-def2 F 5 3
107 1.000 6-311+G* df-def2 F 5 3
108 1.000 6-311+G* df-def2 F 5 3
The cartesian centers in Atomic units.
ATOM NAME ISOTOPE X Y Z
1 C 1 34.50262542 38.03451979 44.58242462
2 C 1 28.61905381 46.57231569 29.54824538
3 C 1 37.94003915 35.16969875 25.63035555
4 C 1 34.97694857 29.84440137 39.63699999
5 N 1 32.64689735 38.63543569 38.31421248
6 C 1 33.41980290 38.48049327 47.24126929
7 C 1 26.23480336 48.06465698 29.78945947
8 C 1 38.20270352 35.14134719 22.76742046
9 C 1 34.40058210 32.02141879 41.40201932
10 N 1 31.60937345 41.67212354 33.73725043
11 O 1 29.99583457 46.49434748 27.60251721
12 O 1 35.40211994 27.56735130 40.24171424
13 C 1 35.27934444 39.52930639 49.12532247
14 C 1 32.21789172 31.37888734 43.02150328
15 N 1 34.21160382 34.54986480 34.83331427
16 C 1 30.47561147 31.10489216 47.27905814
17 C 1 33.80153703 34.21163405 39.69935150
18 C 1 29.96719388 42.57353803 38.26504559
19 C 1 32.31812847 41.59469012 28.97516136
20 C 1 35.34166383 32.93793407 30.41516291
21 C 1 28.04733418 39.99983497 43.06308103
22 C 1 27.21002109 47.04267797 35.69116678
23 C 1 32.15369017 38.66378725 24.15826268
24 C 1 35.84242991 27.58622588 33.07776247
25 C 1 35.95393320 40.75005624 53.63231930
26 C 1 32.86614716 36.77784057 40.20391216
27 C 1 30.26572148 43.01006098 35.54760051
28 C 1 33.52937489 39.12490122 28.67847436
29 C 1 34.80877428 32.64312546 33.06828360
30 O 1 37.57717016 40.35886592 48.78516987
Since you have more than 30 atoms only the first 30
are printed in order to limit output
to force full printout use
.MOLPRINT
1
under **INTEGRALS in LSDALTON.INP
Atoms and basis sets
Total number of atoms : 108
THE REGULAR is on R = 1
---------------------------------------------------------------------
atom label charge basisset prim cont basis
---------------------------------------------------------------------
1 C 6.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
2 C 6.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
3 C 6.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
4 C 6.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
5 N 7.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
6 C 6.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
7 C 6.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
8 C 6.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
9 C 6.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
10 N 7.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
11 O 8.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
12 O 8.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
13 C 6.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
14 C 6.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
15 N 7.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
16 C 6.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
17 C 6.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
18 C 6.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
19 C 6.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
20 C 6.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
21 C 6.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
22 C 6.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
23 C 6.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
24 C 6.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
25 C 6.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
26 C 6.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
: : : : : : :
30 O 8.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
31 O 8.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
32 C 6.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
33 C 6.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
34 C 6.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
35 C 6.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
36 O 8.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
37 O 8.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
38 C 6.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
39 C 6.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
40 C 6.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
41 C 6.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
42 C 6.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
43 C 6.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
44 C 6.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
45 C 6.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
46 N 7.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
47 Mg 12.000 6-311+G* 49 30 [14s10p1d|7s6p1d]
48 N 7.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
49 C 6.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
50 C 6.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
51 O 8.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
52 C 6.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
53 C 6.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
54 C 6.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
55 C 6.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
56 C 6.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
57 C 6.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
58 C 6.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
59 O 8.000 6-311+G* 35 22 [12s6p1d|5s4p1d]
60 H 1.000 6-311+G* 5 3 [5s|3s]
61 H 1.000 6-311+G* 5 3 [5s|3s]
62 H 1.000 6-311+G* 5 3 [5s|3s]
63 H 1.000 6-311+G* 5 3 [5s|3s]
64 H 1.000 6-311+G* 5 3 [5s|3s]
65 H 1.000 6-311+G* 5 3 [5s|3s]
66 H 1.000 6-311+G* 5 3 [5s|3s]
67 H 1.000 6-311+G* 5 3 [5s|3s]
68 H 1.000 6-311+G* 5 3 [5s|3s]
69 H 1.000 6-311+G* 5 3 [5s|3s]
70 H 1.000 6-311+G* 5 3 [5s|3s]
: : : : : : :
---------------------------------------------------------------------
total 430 2324 1453
---------------------------------------------------------------------
Atoms and basis sets
Total number of atoms : 108
THE AUXILIARY is on R = 2
---------------------------------------------------------------------
atom label charge basisset prim cont basis
---------------------------------------------------------------------
1 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
2 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
3 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
4 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
5 N 7.000 df-def2 97 77 [14s10p6d2f1g|10s8p4d2f1g]
6 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
7 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
8 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
9 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
10 N 7.000 df-def2 97 77 [14s10p6d2f1g|10s8p4d2f1g]
11 O 8.000 df-def2 97 77 [14s10p6d2f1g|10s8p4d2f1g]
12 O 8.000 df-def2 97 77 [14s10p6d2f1g|10s8p4d2f1g]
13 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
14 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
15 N 7.000 df-def2 97 77 [14s10p6d2f1g|10s8p4d2f1g]
16 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
17 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
18 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
19 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
20 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
21 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
22 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
23 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
24 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
25 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
26 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
: : : : : : :
30 O 8.000 df-def2 97 77 [14s10p6d2f1g|10s8p4d2f1g]
31 O 8.000 df-def2 97 77 [14s10p6d2f1g|10s8p4d2f1g]
32 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
33 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
34 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
35 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
36 O 8.000 df-def2 97 77 [14s10p6d2f1g|10s8p4d2f1g]
37 O 8.000 df-def2 97 77 [14s10p6d2f1g|10s8p4d2f1g]
38 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
39 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
40 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
41 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
42 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
43 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
44 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
45 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
46 N 7.000 df-def2 97 77 [14s10p6d2f1g|10s8p4d2f1g]
47 Mg 12.000 df-def2 134 112 [16s12p9d4f1g|13s9p7d4f1g]
48 N 7.000 df-def2 97 77 [14s10p6d2f1g|10s8p4d2f1g]
49 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
50 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
51 O 8.000 df-def2 97 77 [14s10p6d2f1g|10s8p4d2f1g]
52 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
53 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
54 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
55 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
56 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
57 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
58 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
59 O 8.000 df-def2 97 77 [14s10p6d2f1g|10s8p4d2f1g]
60 H 1.000 df-def2 20 18 [4s2p2d|2s2p2d]
61 H 1.000 df-def2 20 18 [4s2p2d|2s2p2d]
62 H 1.000 df-def2 20 18 [4s2p2d|2s2p2d]
63 H 1.000 df-def2 20 18 [4s2p2d|2s2p2d]
64 H 1.000 df-def2 20 18 [4s2p2d|2s2p2d]
65 H 1.000 df-def2 20 18 [4s2p2d|2s2p2d]
66 H 1.000 df-def2 20 18 [4s2p2d|2s2p2d]
67 H 1.000 df-def2 20 18 [4s2p2d|2s2p2d]
68 H 1.000 df-def2 20 18 [4s2p2d|2s2p2d]
69 H 1.000 df-def2 20 18 [4s2p2d|2s2p2d]
70 H 1.000 df-def2 20 18 [4s2p2d|2s2p2d]
: : : : : : :
---------------------------------------------------------------------
total 430 6740 5370
---------------------------------------------------------------------
Configuration:
==============
This is a Single core calculation. (no OpenMP)
WARNING: This is a MPI calculation using 4 processors, but you are only using 1 OpenMP thread
WARNING: This is NOT recommended! LSDALTON is designed as a MPI/OpenMP hybrid code
WARNING: It is therefore HIGHLY recommended to use the command
WARNING: export OMP_NUM_THREADS=X
WARNING: Where X is the number of floating point cores on your system.
WARNING: Note due to hyper-threading, and vendors reporting number of integer cores instead of
WARNING: floating point units/cores, the determination of the optimal X may require some testing
WARNING: and may easily be half what you expect
This is an MPI calculation using 4 processors
This is a DFT calculation of type: PBE0
Weighted mixed functional:
Pbex: 0.75000
PBEC: 1.00000
The Exchange-Correlation Grid specifications:
Radial Quadrature : Treutler-Ahlrichs M4-T2 scheme
(J. Chem. Phys. (1995) 102, 346).
Implies also that the angular integration quality becomes Z-dependant
Space partitioning: Stratmann-Scuseria-Frisch partitioning scheme
Chem. Phys. Lett. (1996) vol. 213 page 257,
Combined with a blockwise handling of grid points
J. Chem. Phys. (2004) vol 121, page 2915.
Useful for large molecules.
We use grid pruning according to Mol. Phys. (1993) vol 78 page 997
DFT LSint Radial integration threshold: 0.5012D-13
DFT LSint integration order range : [ 5: 35]
Hardness of the partioning function : 3
DFT LSint screening thresholds : 0.10D-08 0.20D-09 0.20D-11
Threshold for number of electrons : 0.10D-02
The Exact Exchange Factor : 0.2500D+00
You have requested Augmented Roothaan-Hall optimization
=> explicit averaging is turned off!
Expand trust radius if ratio is larger than: 0.75
Contract trust radius if ratio is smaller than: 0.25
On expansion, trust radius is expanded by a factor 1.20
On contraction, trust radius is contracted by a factor 0.70
Maximum size of subspace in ARH linear equations: 2
Density subspace min. method : None
Density optimization : Augmented RH optimization
Maximum size of Fock/density queue in averaging: 7
Due to the tightend SCF convergence threshold we also tighten the integral Threshold
with a factor: 0.100000000000000
Dynamic convergence threshold for gradient: 0.21E-04
We perform the calculation in the Grand Canonical basis
(see PCCP 2009, 11, 5805-5813)
To use the standard input basis use .NOGCBASIS
Since the input basis set is a segmented contracted basis we
perform the integral evaluation in the more efficient
standard input basis and then transform to the Grand
Canonical basis, which is general contracted.
You can force the integral evaluation in Grand
Canonical basis by using the keyword
.NOGCINTEGRALTRANSFORM
The Overall Screening threshold is set to : 1.0000E-09
The Screening threshold used for Coulomb : 1.0000E-11
The Screening threshold used for Exchange : 1.0000E-09
The Screening threshold used for One-electron operators: 1.0000E-16
The SCF Convergence Criteria is applied to the gradnorm in OAO basis
End of configuration!
Matrix type: mtype_dense
A set of atomic calculations are performed in order to construct
the Grand Canonical Basis set (see PCCP 11, 5805-5813 (2009))
as well as JCTC 5, 1027 (2009)
This is done in order to use the TRILEVEL starting guess and
perform orbital localization
This is Level 1 of the TRILEVEL starting guess and is performed per default.
The use of the Grand Canonical Basis can be deactivated using .NOGCBASIS
under the **GENERAL section. This is NOT recommended if you do TRILEVEL
or orbital localization.
Level 1 atomic calculation on 6-311+G* Charge 6
================================================
The Coulomb energy contribution 24.5201726802415
The Exchange energy contribution 1.39319373183746
The Fock energy contribution -23.1269789484040
Total Number of grid points: 14524
Max allocated memory, Grid 1.049 MB
KS electrons/energy: 6.00000000961129 -4.79037606796144 rel.err: 0.16E-08
**************************************************************************************###
it E(HF) dE(HF) exit alpha RHshift AO gradient ###
****************************************************************** ********************###
1 -35.2500680097 0.00000000000 0.00 0.00000 0.00 5.72E+00 ###
***********************************************************************************************%%%
Trust Radius Max element Norm RHshift Ratio Dpar/Dtot Ndens(FIFO) SCF it %%%
***********************************************************************************************%%%
The Coulomb energy contribution 12.3685066754712
The Exchange energy contribution 1.00924384772795
The Fock energy contribution -11.3592628277432
KS electrons/energy: 6.00000003654508 -3.20165507882523 rel.err: 0.61E-08
2 -36.5278598687 -1.27779185901 0.00 0.00000 0.00 3.28E+00 ###
The Coulomb energy contribution 18.7023103842651
The Exchange energy contribution 1.19431225468743
The Fock energy contribution -17.5079981295776
KS electrons/energy: 6.00000000738610 -3.97455632039709 rel.err: 0.12E-08
3 -37.6208321700 -1.09297230127 -1.00 0.00000 0.00 8.55E-01 ###
The Coulomb energy contribution 17.6551836032395
The Exchange energy contribution 1.16460382000704
The Fock energy contribution -16.4905797832325
KS electrons/energy: 6.00000000760075 -3.84555203139064 rel.err: 0.13E-08
4 -37.6774766494 -0.05664447942 -1.00 0.00000 0.00 4.98E-02 ###
The Coulomb energy contribution 17.5886256361609
The Exchange energy contribution 1.16258956111609
The Fock energy contribution -16.4260360750448
KS electrons/energy: 6.00000000766433 -3.83692543293245 rel.err: 0.13E-08
5 -37.6777195417 -0.00024289227 -1.00 0.00000 0.00 2.87E-03 ###
The Coulomb energy contribution 17.5843063100099
The Exchange energy contribution 1.16247202794748
The Fock energy contribution -16.4218342820624
KS electrons/energy: 6.00000000767005 -3.83638346392363 rel.err: 0.13E-08
6 -37.6777203795 -0.00000083779 -1.00 0.00000 0.00 2.76E-04 ###
Level 1 atomic calculation on 6-311+G* Charge 7
================================================
The Coulomb energy contribution 37.3078341636756
The Exchange energy contribution 1.86029031530529
The Fock energy contribution -35.4475438483704
Total Number of grid points: 14224
Max allocated memory, Grid 1.028 MB
KS electrons/energy: 6.99999999912181 -6.39367862797881 rel.err:-0.13E-09
**************************************************************************************###
it E(HF) dE(HF) exit alpha RHshift AO gradient ###
****************************************************************** ********************###
1 -50.0724190544 0.00000000000 0.00 0.00000 0.00 9.56E+00 ###
***********************************************************************************************%%%
Trust Radius Max element Norm RHshift Ratio Dpar/Dtot Ndens(FIFO) SCF it %%%
***********************************************************************************************%%%
The Coulomb energy contribution 15.8215015546339
The Exchange energy contribution 1.20972322217090
The Fock energy contribution -14.6117783324630
KS electrons/energy: 7.00000008883124 -3.86546438665090 rel.err: 0.13E-07
2 -51.4174667796 -1.34504772513 0.00 0.00000 0.00 6.04E+00 ###
The Coulomb energy contribution 28.2118791565899
The Exchange energy contribution 1.56639859642979
The Fock energy contribution -26.6454805601601
KS electrons/energy: 6.99999999916081 -5.24628773671785 rel.err:-0.12E-09
3 -54.1441509399 -2.72668416036 -1.00 0.00000 0.00 2.10E+00 ###
The Coulomb energy contribution 26.3221650937663
The Exchange energy contribution 1.51067793706415
The Fock energy contribution -24.8114871567021
KS electrons/energy: 6.99999999935533 -5.02858485340642 rel.err:-0.92E-10
4 -54.3099160244 -0.16576508447 -1.00 0.00000 0.00 4.99E-01 ###
The Coulomb energy contribution 25.8293089280368
The Exchange energy contribution 1.49573538376835
The Fock energy contribution -24.3335735442684
KS electrons/energy: 6.99999999968655 -4.97071357489712 rel.err:-0.45E-10
5 -54.3187380910 -0.00882206657 -1.00 0.00000 0.00 7.46E-02 ###
The Coulomb energy contribution 25.7419460129177
The Exchange energy contribution 1.49318549978220
The Fock energy contribution -24.2487605131355
KS electrons/energy: 6.99999999976853 -4.96066315909038 rel.err:-0.33E-10
6 -54.3189279321 -0.00018984112 -1.00 0.00000 0.00 2.95E-03 ###
The Coulomb energy contribution 25.7451434740960
The Exchange energy contribution 1.49328408716109
The Fock energy contribution -24.2518593869349
KS electrons/energy: 6.99999999976558 -4.96103676295440 rel.err:-0.33E-10
7 -54.3189282596 -0.00000032751 -1.00 0.00000 0.00 2.35E-04 ###
Level 1 atomic calculation on 6-311+G* Charge 8
================================================
The Coulomb energy contribution 53.9619605000470
The Exchange energy contribution 2.46349478182106
The Fock energy contribution -51.4984657182259
Total Number of grid points: 14368
Max allocated memory, Grid 1.038 MB
KS electrons/energy: 8.00000001107996 -8.27001180811610 rel.err: 0.14E-08
**************************************************************************************###
it E(HF) dE(HF) exit alpha RHshift AO gradient ###
****************************************************************** ********************###
1 -68.1506773749 0.00000000000 0.00 0.00000 0.00 1.54E+01 ###
***********************************************************************************************%%%
Trust Radius Max element Norm RHshift Ratio Dpar/Dtot Ndens(FIFO) SCF it %%%
***********************************************************************************************%%%
The Coulomb energy contribution 19.8437680512304
The Exchange energy contribution 1.43164416835044
The Fock energy contribution -18.4121238828800
KS electrons/energy: 8.00000000852965 -4.57410705477461 rel.err: 0.11E-08
2 -69.0233751232 -0.87269774825 0.00 0.00000 0.00 9.68E+00 ###
The Coulomb energy contribution 41.1369876393369
The Exchange energy contribution 2.05146101908109
The Fock energy contribution -39.0855266202558
KS electrons/energy: 8.00000000945666 -6.78054357719205 rel.err: 0.12E-08
3 -74.3787565466 -5.35538142341 -1.00 0.00000 0.00 4.49E+00 ###
The Coulomb energy contribution 38.1200365530238
The Exchange energy contribution 1.95796383851351
The Fock energy contribution -36.1620727145103
KS electrons/energy: 8.00000000944652 -6.45253918452347 rel.err: 0.12E-08
4 -74.7714833370 -0.39272679036 -1.00 0.00000 0.00 1.77E+00 ###
The Coulomb energy contribution 36.6788171204375
The Exchange energy contribution 1.91304801621736
The Fock energy contribution -34.7657691042201
KS electrons/energy: 8.00000000938440 -6.29485895918341 rel.err: 0.12E-08
5 -74.8300815142 -0.05859817727 -1.00 0.00000 0.00 3.72E-01 ###
The Coulomb energy contribution 36.2931217737408
The Exchange energy contribution 1.90134881662507
The Fock energy contribution -34.3917729571157
KS electrons/energy: 8.00000000937431 -6.25345893808893 rel.err: 0.12E-08
6 -74.8326473715 -0.00256585725 -1.00 0.00000 0.00 1.20E-02 ###
The Coulomb energy contribution 36.3045018378810
The Exchange energy contribution 1.90170936034719
The Fock energy contribution -34.4027924775338
KS electrons/energy: 8.00000000937480 -6.25470597206538 rel.err: 0.12E-08
7 -74.8326502211 -0.00000284964 -1.00 0.00000 0.00 1.04E-03 ###
The Coulomb energy contribution 36.3055815471183
The Exchange energy contribution 1.90174279324893
The Fock energy contribution -34.4038387538693
KS electrons/energy: 8.00000000937483 -6.25482231913272 rel.err: 0.12E-08
8 -74.8326502427 -0.00000002158 -1.00 0.00000 0.00 2.90E-06 ###
Level 1 atomic calculation on 6-311+G* Charge 12
================================================
The Coulomb energy contribution 144.047663105116
The Exchange energy contribution 5.40012739569166
The Fock energy contribution -138.647535709424
Total Number of grid points: 14402
Max allocated memory, Grid 1.040 MB
KS electrons/energy: 12.00000020503877 -16.61799676164776 rel.err: 0.17E-07
**************************************************************************************###
it E(HF) dE(HF) exit alpha RHshift AO gradient ###
****************************************************************** ********************###
1 -180.9687617415 0.00000000000 0.00 0.00000 0.00 3.32E+01 ###
***********************************************************************************************%%%
Trust Radius Max element Norm RHshift Ratio Dpar/Dtot Ndens(FIFO) SCF it %%%
***********************************************************************************************%%%
The Coulomb energy contribution 28.2526305221355
The Exchange energy contribution 2.18042784499208
The Fock energy contribution -26.0722026771435
KS electrons/energy: 12.00033898092332 -6.71521013970030 rel.err: 0.28E-04
2 -162.3210933455 18.64766839599 0.00 0.00000 0.00 2.43E+01 ###
The Coulomb energy contribution 113.135212769174
The Exchange energy contribution 4.46118804900010
The Fock energy contribution -108.674024720174
KS electrons/energy: 12.00000054368767 -13.78030724846358 rel.err: 0.45E-07
3 -197.4178584350 -35.09676508941 -1.00 0.00000 0.00 1.31E+01 ###
The Coulomb energy contribution 97.4562661835572
The Exchange energy contribution 4.03501772894090
The Fock energy contribution -93.4212484546163
KS electrons/energy: 12.00000017158023 -12.46758219871558 rel.err: 0.14E-07
4 -199.9424111236 -2.52455268864 -1.00 0.00000 0.00 1.19E+00 ###
The Coulomb energy contribution 96.5791029547944
The Exchange energy contribution 4.01340468917320
The Fock energy contribution -92.5656982656213
KS electrons/energy: 12.00000016551532 -12.39917366936645 rel.err: 0.14E-07
5 -199.9578663492 -0.01545522559 -1.00 0.00000 0.00 5.76E-01 ###
The Coulomb energy contribution 96.0724055176627
The Exchange energy contribution 3.99979339029633
The Fock energy contribution -92.0726121273664
KS electrons/energy: 12.00000016576919 -12.35788344147303 rel.err: 0.14E-07
6 -199.9611286288 -0.00326227959 -1.00 0.00000 0.00 1.59E-01 ###
The Coulomb energy contribution 95.8633145207355
The Exchange energy contribution 3.99422311481518
The Fock energy contribution -91.8690914059204
KS electrons/energy: 12.00000016599808 -12.34115642837769 rel.err: 0.14E-07
7 -199.9614079905 -0.00027936170 -1.00 0.00000 0.00 8.81E-03 ###
The Coulomb energy contribution 95.8739373310954
The Exchange energy contribution 3.99450832844475
The Fock energy contribution -91.8794290026506
KS electrons/energy: 12.00000016598984 -12.34201928947596 rel.err: 0.14E-07
8 -199.9614088724 -0.00000088195 -1.00 0.00000 0.00 2.31E-04 ###
Level 1 atomic calculation on 6-311+G* Charge 1
================================================
The Coulomb energy contribution 0.312536210145402
The Exchange energy contribution 3.906702626817522E-002
The Fock energy contribution -0.273469183877227
Total Number of grid points: 10026
Max allocated memory, Grid 753.473 kB
KS electrons/energy: 0.99999999996685 -0.20541169491040 rel.err:-0.33E-10
**************************************************************************************###
it E(HF) dE(HF) exit alpha RHshift AO gradient ###
****************************************************************** ********************###
1 -0.4317523263 0.00000000000 0.00 0.00000 0.00 1.53E-01 ###
***********************************************************************************************%%%
Trust Radius Max element Norm RHshift Ratio Dpar/Dtot Ndens(FIFO) SCF it %%%
***********************************************************************************************%%%
The Coulomb energy contribution 0.283380220815175
The Exchange energy contribution 3.542252760189686E-002
The Fock energy contribution -0.247957693213278
KS electrons/energy: 0.99999999994059 -0.18770851904044 rel.err:-0.59E-10
2 -0.4354355124 -0.00368318606 0.00 0.00000 0.00 1.77E-02 ###
The Coulomb energy contribution 0.285599950868642
The Exchange energy contribution 3.569999385858022E-002
The Fock energy contribution -0.249899957010062
KS electrons/energy: 0.99999999994252 -0.18909228484733 rel.err:-0.57E-10
3 -0.4354647863 -0.00002927389 -1.00 0.00000 0.00 7.13E-04 ###
Matrix type: mtype_dense
First density: Trilevel procedure
Level 2 molecular calculation
=============================
We now perform the 2. Level of the TRILEVEL starting guess
see PCCP 11, 5805-5813 (2009) as well as JCTC 5, 1027 (2009)
The 2. level is a full molecular calculation done in a minimal basis
The 2. Level Basis
Total number of atoms : 108
---------------------------------------------------------------------
atom label charge basisset cont basis
---------------------------------------------------------------------
1 C 6.000 GC Minimal Basis 5 [2s1p]
2 C 6.000 GC Minimal Basis 5 [2s1p]
3 C 6.000 GC Minimal Basis 5 [2s1p]
4 C 6.000 GC Minimal Basis 5 [2s1p]
5 N 7.000 GC Minimal Basis 5 [2s1p]
6 C 6.000 GC Minimal Basis 5 [2s1p]
7 C 6.000 GC Minimal Basis 5 [2s1p]
8 C 6.000 GC Minimal Basis 5 [2s1p]
9 C 6.000 GC Minimal Basis 5 [2s1p]
10 N 7.000 GC Minimal Basis 5 [2s1p]
11 O 8.000 GC Minimal Basis 5 [2s1p]
12 O 8.000 GC Minimal Basis 5 [2s1p]
13 C 6.000 GC Minimal Basis 5 [2s1p]
14 C 6.000 GC Minimal Basis 5 [2s1p]
15 N 7.000 GC Minimal Basis 5 [2s1p]
16 C 6.000 GC Minimal Basis 5 [2s1p]
17 C 6.000 GC Minimal Basis 5 [2s1p]
18 C 6.000 GC Minimal Basis 5 [2s1p]
19 C 6.000 GC Minimal Basis 5 [2s1p]
20 C 6.000 GC Minimal Basis 5 [2s1p]
21 C 6.000 GC Minimal Basis 5 [2s1p]
22 C 6.000 GC Minimal Basis 5 [2s1p]
23 C 6.000 GC Minimal Basis 5 [2s1p]
24 C 6.000 GC Minimal Basis 5 [2s1p]
25 C 6.000 GC Minimal Basis 5 [2s1p]
26 C 6.000 GC Minimal Basis 5 [2s1p]
: : : : : :
30 O 8.000 GC Minimal Basis 5 [2s1p]
31 O 8.000 GC Minimal Basis 5 [2s1p]
32 C 6.000 GC Minimal Basis 5 [2s1p]
33 C 6.000 GC Minimal Basis 5 [2s1p]
34 C 6.000 GC Minimal Basis 5 [2s1p]
35 C 6.000 GC Minimal Basis 5 [2s1p]
36 O 8.000 GC Minimal Basis 5 [2s1p]
37 O 8.000 GC Minimal Basis 5 [2s1p]
38 C 6.000 GC Minimal Basis 5 [2s1p]
39 C 6.000 GC Minimal Basis 5 [2s1p]
40 C 6.000 GC Minimal Basis 5 [2s1p]
41 C 6.000 GC Minimal Basis 5 [2s1p]
42 C 6.000 GC Minimal Basis 5 [2s1p]
43 C 6.000 GC Minimal Basis 5 [2s1p]
44 C 6.000 GC Minimal Basis 5 [2s1p]
45 C 6.000 GC Minimal Basis 5 [2s1p]
46 N 7.000 GC Minimal Basis 5 [2s1p]
47 Mg 12.000 GC Minimal Basis 6 [3s1p]
48 N 7.000 GC Minimal Basis 5 [2s1p]
49 C 6.000 GC Minimal Basis 5 [2s1p]
50 C 6.000 GC Minimal Basis 5 [2s1p]
51 O 8.000 GC Minimal Basis 5 [2s1p]
52 C 6.000 GC Minimal Basis 5 [2s1p]
53 C 6.000 GC Minimal Basis 5 [2s1p]
54 C 6.000 GC Minimal Basis 5 [2s1p]
55 C 6.000 GC Minimal Basis 5 [2s1p]
56 C 6.000 GC Minimal Basis 5 [2s1p]
57 C 6.000 GC Minimal Basis 5 [2s1p]
58 C 6.000 GC Minimal Basis 5 [2s1p]
59 O 8.000 GC Minimal Basis 5 [2s1p]
60 H 1.000 GC Minimal Basis 1 [1s]
61 H 1.000 GC Minimal Basis 1 [1s]
62 H 1.000 GC Minimal Basis 1 [1s]
63 H 1.000 GC Minimal Basis 1 [1s]
64 H 1.000 GC Minimal Basis 1 [1s]
65 H 1.000 GC Minimal Basis 1 [1s]
66 H 1.000 GC Minimal Basis 1 [1s]
67 H 1.000 GC Minimal Basis 1 [1s]
68 H 1.000 GC Minimal Basis 1 [1s]
69 H 1.000 GC Minimal Basis 1 [1s]
70 H 1.000 GC Minimal Basis 1 [1s]
: : : : : :
---------------------------------------------------------------------
total 430 345
---------------------------------------------------------------------
The Coulomb energy contribution 9448.39927188124
The Exchange energy contribution 93.4060043177432
The Fock energy contribution -9354.99326756349
Total Number of grid points: 1345320
Max allocated memory, Grid 64.703 MB
KS electrons/energy: 429.99992509360141 -282.35267253679547 rel.err:-0.17E-06
Iteration 0 energy: -2833.40002238373
Preparing to do S^1/2 decomposition...
Matrix S has nnz= 92713 sparsity: 77.894 %
Matrix AO D has nnz= 118949 sparsity: 99.936 %
Relative convergence threshold for solver: 1.000000000000000E-002
SCF Convergence criteria for gradient norm: 2.073644135332772E-004
** Get Fock matrix number 1
The Coulomb energy contribution 9471.77021264970
The Exchange energy contribution 89.8678914970671
The Fock energy contribution -9381.90232115265
KS electrons/energy: 429.99993720756919 -283.81838305644635 rel.err:-0.15E-06
**************************************************************************************###
it E(HF) dE(HF) exit alpha RHshift OAO gradient ###
****************************************************************** ********************###
1 -2810.3056767371 0.00000000000 0.00 0.00000 0.00 1.07E+00 ###
***********************************************************************************************%%%
Trust Radius Max element Norm RHshift Ratio Dpar/Dtot Ndens(FIFO) SCF it %%%
***********************************************************************************************%%%
** Make average of the last F and D matrices
Matrix AO D has nnz= 118949 sparsity: 99.936 %
Matrix AO F has nnz= 109572 sparsity: 92.059 %
Matrix OAO D has nnz= 118749 sparsity: 99.768 %
Matrix OAO F has nnz= 117427 sparsity: 98.657 %
** Get new density
OAO gradnorm 1.07361226964031
Number of densities in queue: 0
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.307281 au
-E(HOMO): -0.057740 au
-------------------------------------
HOMO-LUMO Gap (by diag.): -0.249541 au
First mu: -0.274495483222875
Error of red space iteration 1: 0.1723194044 (mu = -0.27, xmax = 0.278998E+00, xnorm = 0.129663E+01, THR = 0.107361E-01)
Error of red space iteration 2: 0.0713605961 (mu = -0.27, xmax = 0.323696E+00, xnorm = 0.143441E+01, THR = 0.107361E-01)
Error of red space iteration 3: 0.0332314476 (mu = -0.27, xmax = 0.347696E+00, xnorm = 0.150747E+01, THR = 0.107361E-01)
Error of red space iteration 4: 0.0113305848 (mu = -0.27, xmax = 0.356288E+00, xnorm = 0.153942E+01, THR = 0.107361E-01)
Error went down by 84.12%
Error of red space iteration 5: 0.0060744532 (mu = -0.27, xmax = 0.357263E+00, xnorm = 0.154428E+01, THR = 0.107361E-01)
Newton equations converged in 5 iterations!
No. of matmuls in get_density: 60
>>> CPU Time used in SCF iteration is 15 minutes 13 seconds
>>> wall Time used in SCF iteration is 30 minutes 27 seconds
** Get Fock matrix number 2
The Coulomb energy contribution 9462.94825537608
The Exchange energy contribution 89.1658416259212
The Fock energy contribution -9373.78241375019
KS electrons/energy: 429.99993596316085 -282.07904121111250 rel.err:-0.15E-06
0.60000 (xnorm) 0.35726 1.54428 0.27 0.0041 0.0000 0 1 %%%
Trust radius based on max norm!
% Reduce trust-radius, h(old), h(new): 0.600000000000000
0.420000000000000
2 -2810.3143040791 -0.00862734205 0.00 0.00000 0.27 1.25E+00 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 118953 sparsity: 99.940 %
Matrix AO F has nnz= 110455 sparsity: 92.800 %
Matrix OAO D has nnz= 118867 sparsity: 99.867 %
Matrix OAO F has nnz= 117581 sparsity: 98.787 %
** Get new density
OAO gradnorm 1.24951281028752
Number of densities in queue: 1
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.276382 au
-E(HOMO): -0.260936 au
-------------------------------------
HOMO-LUMO Gap (by diag.): -0.015446 au
First mu: -1.699014008724256E-002
Error of red space iteration 1: 0.5634646718 (mu = -0.02, xmax = 0.166598E+00, xnorm = 0.621856E+00, THR = 0.124951E-01)
Error of red space iteration 2: 0.1876171760 (mu = -0.02, xmax = 0.297064E+00, xnorm = 0.102971E+01, THR = 0.124951E-01)
Error of red space iteration 3: 0.0326156359 (mu = -0.02, xmax = 0.290380E+00, xnorm = 0.965188E+00, THR = 0.124951E-01)
Error of red space iteration 4: 0.0212003019 (mu = -0.02, xmax = 0.299008E+00, xnorm = 0.989668E+00, THR = 0.124951E-01)
Error went down by 88.70%
Error of red space iteration 5: 0.0148263798 (mu = -0.02, xmax = 0.302971E+00, xnorm = 0.101341E+01, THR = 0.124951E-01)
Error of red space iteration 6: 0.0118161600 (mu = -0.02, xmax = 0.302158E+00, xnorm = 0.103267E+01, THR = 0.124951E-01)
Newton equations converged in 6 iterations!
No. of matmuls in get_density: 88
>>> CPU Time used in SCF iteration is 15 minutes 19 seconds
>>> wall Time used in SCF iteration is 30 minutes 39 seconds
** Get Fock matrix number 3
The Coulomb energy contribution 9456.32955191942
The Exchange energy contribution 89.3654810980649
The Fock energy contribution -9366.96407082138
KS electrons/energy: 429.99993986544985 -282.51877768936890 rel.err:-0.14E-06
0.42000 (xnorm) 0.30216 1.03267 0.02 0.6183 0.7902 1 2 %%%
Trust radius based on max norm!
% trust-radius ok, h = 0.420000000000000
3 -2810.9751733635 -0.66086928444 0.00 0.00000 0.02 5.04E-01 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 118939 sparsity: 99.928 %
Matrix AO F has nnz= 110701 sparsity: 93.007 %
Matrix OAO D has nnz= 118803 sparsity: 99.813 %
Matrix OAO F has nnz= 117565 sparsity: 98.773 %
** Get new density
OAO gradnorm 0.504429589952053
Number of densities in queue: 2
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.273337 au
-E(HOMO): -0.259507 au
-------------------------------------
HOMO-LUMO Gap (by diag.): -0.013830 au
First mu: -1.521335201420248E-002
Error of red space iteration 1: 0.1231520044 (mu = -0.02, xmax = 0.149434E+00, xnorm = 0.472023E+00, THR = 0.504430E-02)
Error of red space iteration 2: 0.0778727633 (mu = -0.02, xmax = 0.184882E+00, xnorm = 0.528524E+00, THR = 0.504430E-02)
Error of red space iteration 3: 0.0285496906 (mu = -0.02, xmax = 0.195044E+00, xnorm = 0.536618E+00, THR = 0.504430E-02)
Error of red space iteration 4: 0.0157931368 (mu = -0.02, xmax = 0.212598E+00, xnorm = 0.563276E+00, THR = 0.504430E-02)
Error went down by 79.72%
Error of red space iteration 5: 0.0086457333 (mu = -0.02, xmax = 0.218796E+00, xnorm = 0.574236E+00, THR = 0.504430E-02)
Error of red space iteration 6: 0.0057612679 (mu = -0.02, xmax = 0.221832E+00, xnorm = 0.579209E+00, THR = 0.504430E-02)
Error of red space iteration 7: 0.0030744925 (mu = -0.02, xmax = 0.222789E+00, xnorm = 0.580746E+00, THR = 0.504430E-02)
Newton equations converged in 7 iterations!
No. of matmuls in get_density: 98
>>> CPU Time used in SCF iteration is 15 minutes 12 seconds
>>> wall Time used in SCF iteration is 30 minutes 26 seconds
** Get Fock matrix number 4
The Coulomb energy contribution 9460.24439572079
The Exchange energy contribution 89.4184141134852
The Fock energy contribution -9370.82598160734
KS electrons/energy: 429.99993694535954 -282.64392790375814 rel.err:-0.15E-06
0.42000 (xnorm) 0.22279 0.58075 0.02 0.7179 0.8031 2 3 %%%
Trust radius based on max norm!
% trust-radius ok, h = 0.420000000000000
4 -2811.1175732303 -0.14239986672 0.00 0.00000 0.02 2.25E-01 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 118907 sparsity: 99.901 %
Matrix AO F has nnz= 110523 sparsity: 92.857 %
Matrix OAO D has nnz= 118765 sparsity: 99.782 %
Matrix OAO F has nnz= 117561 sparsity: 98.770 %
** Get new density
OAO gradnorm 0.225212495726062
Number of densities in queue: 3
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.260056 au
-E(HOMO): -0.208633 au
-------------------------------------
HOMO-LUMO Gap (by diag.): -0.051423 au
First mu: -5.656582598475705E-002
Error of red space iteration 1: 0.0713146737 (mu = -0.06, xmax = 0.116426E+00, xnorm = 0.264783E+00, THR = 0.225212E-02)
Error of red space iteration 2: 0.0355344481 (mu = -0.06, xmax = 0.105544E+00, xnorm = 0.263659E+00, THR = 0.225212E-02)
Error of red space iteration 3: 0.0087390117 (mu = -0.06, xmax = 0.111263E+00, xnorm = 0.264519E+00, THR = 0.225212E-02)
Error of red space iteration 4: 0.0046990721 (mu = -0.06, xmax = 0.110999E+00, xnorm = 0.267436E+00, THR = 0.225212E-02)
Error went down by 86.78%
Error of red space iteration 5: 0.0028065430 (mu = -0.06, xmax = 0.111492E+00, xnorm = 0.268158E+00, THR = 0.225212E-02)
Error of red space iteration 6: 0.0018623227 (mu = -0.06, xmax = 0.111068E+00, xnorm = 0.268847E+00, THR = 0.225212E-02)
Newton equations converged in 6 iterations!
No. of matmuls in get_density: 87
>>> CPU Time used in SCF iteration is 15 minutes 14 seconds
>>> wall Time used in SCF iteration is 30 minutes 29 seconds
** Get Fock matrix number 5
The Coulomb energy contribution 9461.37168705639
The Exchange energy contribution 89.4134537518967
The Fock energy contribution -9371.95823330452
KS electrons/energy: 429.99993616338315 -282.65233985856491 rel.err:-0.15E-06
0.42000 (xnorm) 0.11107 0.26885 0.06 0.5873 0.7785 3 4 %%%
Trust radius based on max norm!
% Too large difference between trust-radius and actual step. Reduce trust-radiu
s
% h(old), h(new): 0.420000000000000 0.294000000000000
5 -2811.1490815872 -0.03150835692 0.00 0.00000 0.06 1.13E-01 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 118943 sparsity: 99.931 %
Matrix AO F has nnz= 110505 sparsity: 92.842 %
Matrix OAO D has nnz= 118799 sparsity: 99.810 %
Matrix OAO F has nnz= 117551 sparsity: 98.762 %
** Get new density
OAO gradnorm 0.113429418080689
Number of densities in queue: 4
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.258897 au
-E(HOMO): -0.246701 au
-------------------------------------
HOMO-LUMO Gap (by diag.): -0.012195 au
First mu: -1.341504147773082E-002
Error of red space iteration 1: 0.0297981102 (mu = -0.01, xmax = 0.281037E-01, xnorm = 0.958909E-01, THR = 0.113429E-02)
Error of red space iteration 2: 0.0154608216 (mu = -0.01, xmax = 0.345194E-01, xnorm = 0.104546E+00, THR = 0.113429E-02)
Error of red space iteration 3: 0.0047429847 (mu = -0.01, xmax = 0.329476E-01, xnorm = 0.104934E+00, THR = 0.113429E-02)
Error of red space iteration 4: 0.0025624922 (mu = -0.01, xmax = 0.334291E-01, xnorm = 0.106038E+00, THR = 0.113429E-02)
Error went down by 83.43%
Error of red space iteration 5: 0.0017062742 (mu = -0.01, xmax = 0.342447E-01, xnorm = 0.108931E+00, THR = 0.113429E-02)
Error of red space iteration 6: 0.0014250881 (mu = -0.01, xmax = 0.342425E-01, xnorm = 0.109979E+00, THR = 0.113429E-02)
Error of red space iteration 7: 0.0010580839 (mu = -0.01, xmax = 0.345229E-01, xnorm = 0.111269E+00, THR = 0.113429E-02)
Newton equations converged in 7 iterations!
No. of matmuls in get_density: 95
>>> CPU Time used in SCF iteration is 15 minutes 18 seconds
>>> wall Time used in SCF iteration is 30 minutes 36 seconds
** Get Fock matrix number 6
The Coulomb energy contribution 9461.31068261534
The Exchange energy contribution 89.4083395135686
The Fock energy contribution -9371.90234310178
KS electrons/energy: 429.99993699679766 -282.64349576763641 rel.err:-0.15E-06
0.29400 (xnorm) 0.03452 0.11127 0.01 0.5305 0.7088 4 5 %%%
Trust radius based on max norm!
% Too large difference between trust-radius and actual step. Reduce trust-radiu
s
% h(old), h(new): 0.294000000000000 0.205800000000000
6 -2811.1547482334 -0.00566664617 0.00 0.00000 0.01 5.94E-02 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 118967 sparsity: 99.951 %
Matrix AO F has nnz= 110777 sparsity: 93.070 %
Matrix OAO D has nnz= 118838 sparsity: 99.844 %
Matrix OAO F has nnz= 117583 sparsity: 98.788 %
** Get new density
OAO gradnorm 5.940689694830761E-002
Number of densities in queue: 5
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.259537 au
-E(HOMO): -0.245494 au
-------------------------------------
HOMO-LUMO Gap (by diag.): -0.014043 au
First mu: -1.544685908382632E-002
Error of red space iteration 1: 0.0240159943 (mu = -0.02, xmax = 0.913486E-02, xnorm = 0.408153E-01, THR = 0.594069E-03)
Error of red space iteration 2: 0.0072479512 (mu = -0.02, xmax = 0.992110E-02, xnorm = 0.514968E-01, THR = 0.594069E-03)
Error of red space iteration 3: 0.0023196118 (mu = -0.02, xmax = 0.108553E-01, xnorm = 0.519510E-01, THR = 0.594069E-03)
Error of red space iteration 4: 0.0017464941 (mu = -0.02, xmax = 0.110252E-01, xnorm = 0.528819E-01, THR = 0.594069E-03)
Error went down by 75.90%
Error of red space iteration 5: 0.0010029995 (mu = -0.02, xmax = 0.114344E-01, xnorm = 0.544015E-01, THR = 0.594069E-03)
Error of red space iteration 6: 0.0008183441 (mu = -0.02, xmax = 0.115462E-01, xnorm = 0.553179E-01, THR = 0.594069E-03)
Error of red space iteration 7: 0.0006946661 (mu = -0.02, xmax = 0.116704E-01, xnorm = 0.565120E-01, THR = 0.594069E-03)
Error went down by 30.74%
Residual is not going down, increase level shift
Current level shift is -1.544685908382632E-002
New level shift set to: -3.089371816765265E-002
Error of red space iteration 8: 0.0008502414 (mu = -0.03, xmax = 0.114592E-01, xnorm = 0.559247E-01, THR = 0.594069E-03)
Error of red space iteration 9: 0.0004592440 (mu = -0.03, xmax = 0.114758E-01, xnorm = 0.561917E-01, THR = 0.594069E-03)
Newton equations converged in 9 iterations!
No. of matmuls in get_density: 113
>>> CPU Time used in SCF iteration is 15 minutes 16 seconds
>>> wall Time used in SCF iteration is 30 minutes 34 seconds
** Get Fock matrix number 7
The Coulomb energy contribution 9461.28956716630
The Exchange energy contribution 89.4048630859445
The Fock energy contribution -9371.88470408036
KS electrons/energy: 429.99993671825030 -282.63007718859291 rel.err:-0.15E-06
0.20580 (xnorm) 0.01148 0.05619 0.03 0.6790 0.6928 5 6 %%%
Trust radius based on max norm!
% Too large difference between trust-radius and actual step. Reduce trust-radiu
s
% h(old), h(new): 0.205800000000000 0.144060000000000
7 -2811.1566634591 -0.00191522572 0.00 0.00000 0.03 2.41E-02 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 118957 sparsity: 99.943 %
Matrix AO F has nnz= 111011 sparsity: 93.267 %
Matrix OAO D has nnz= 118816 sparsity: 99.825 %
Matrix OAO F has nnz= 117625 sparsity: 98.824 %
** Get new density
OAO gradnorm 2.407524774173202E-002
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.257694 au
-E(HOMO): -0.240682 au
-------------------------------------
HOMO-LUMO Gap (by diag.): -0.017012 au
First mu: -1.871340388420731E-002
Error of red space iteration 1: 0.0074584433 (mu = -0.02, xmax = 0.490235E-02, xnorm = 0.202886E-01, THR = 0.240752E-03)
Error of red space iteration 2: 0.0034891695 (mu = -0.02, xmax = 0.645668E-02, xnorm = 0.238146E-01, THR = 0.240752E-03)
Error of red space iteration 3: 0.0019195221 (mu = -0.02, xmax = 0.636962E-02, xnorm = 0.249572E-01, THR = 0.240752E-03)
Error of red space iteration 4: 0.0016171496 (mu = -0.02, xmax = 0.663474E-02, xnorm = 0.265320E-01, THR = 0.240752E-03)
Error went down by 53.65%
Error of red space iteration 5: 0.0013966855 (mu = -0.02, xmax = 0.694285E-02, xnorm = 0.297359E-01, THR = 0.240752E-03)
Error of red space iteration 6: 0.0013063325 (mu = -0.02, xmax = 0.703260E-02, xnorm = 0.319400E-01, THR = 0.240752E-03)
Error of red space iteration 7: 0.0012071295 (mu = -0.02, xmax = 0.727312E-02, xnorm = 0.358479E-01, THR = 0.240752E-03)
Error went down by 13.57%
Residual is not going down, increase level shift
Current level shift is -1.871340388420731E-002
New level shift set to: -3.742680776841462E-002
Error of red space iteration 8: 0.0007546980 (mu = -0.04, xmax = 0.725215E-02, xnorm = 0.384067E-01, THR = 0.240752E-03)
Error of red space iteration 9: 0.0005974097 (mu = -0.04, xmax = 0.731685E-02, xnorm = 0.392105E-01, THR = 0.240752E-03)
Error of red space iteration 10: 0.0005560567 (mu = -0.04, xmax = 0.740605E-02, xnorm = 0.401951E-01, THR = 0.240752E-03)
Error went down by 26.32%
Residual is not going down, increase level shift
Current level shift is -3.742680776841462E-002
New level shift set to: -7.485361553682923E-002
Error of red space iteration 11: 0.0008172713 (mu = -0.07, xmax = 0.702394E-02, xnorm = 0.388521E-01, THR = 0.240752E-03)
Error of red space iteration 12: 0.0005746122 (mu = -0.07, xmax = 0.702161E-02, xnorm = 0.384801E-01, THR = 0.240752E-03)
Error of red space iteration 13: 0.0004039184 (mu = -0.07, xmax = 0.689318E-02, xnorm = 0.372217E-01, THR = 0.240752E-03)
Error went down by 50.58%
Error of red space iteration 14: 0.0003140329 (mu = -0.07, xmax = 0.685125E-02, xnorm = 0.364702E-01, THR = 0.240752E-03)
Error of red space iteration 15: 0.0002352739 (mu = -0.07, xmax = 0.681571E-02, xnorm = 0.356743E-01, THR = 0.240752E-03)
Newton equations converged in 15 iterations!
No. of matmuls in get_density: 173
>>> CPU Time used in SCF iteration is 15 minutes 15 seconds
>>> wall Time used in SCF iteration is 30 minutes 32 seconds
** Get Fock matrix number 8
The Coulomb energy contribution 9461.05693245222
The Exchange energy contribution 89.4030634165629
The Fock energy contribution -9371.65386903569
KS electrons/energy: 429.99993667966061 -282.62461650310303 rel.err:-0.15E-06
0.14406 (xnorm) 0.00682 0.03567 0.07 0.4458 0.5375 6 7 %%%
Trust radius based on max norm!
% trust-radius ok, h = 0.144060000000000
8 -2811.1569580769 -0.00029461781 0.00 0.00000 0.07 1.58E-02 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 118965 sparsity: 99.950 %
Matrix AO F has nnz= 111543 sparsity: 93.714 %
Matrix OAO D has nnz= 118857 sparsity: 99.859 %
Matrix OAO F has nnz= 117755 sparsity: 98.933 %
** Get new density
OAO gradnorm 1.576976488435373E-002
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.257830 au
-E(HOMO): -0.247409 au
-------------------------------------
HOMO-LUMO Gap (by diag.): -0.010421 au
First mu: -1.146258059401629E-002
Error of red space iteration 1: 0.0036217819 (mu = -0.01, xmax = 0.296393E-02, xnorm = 0.151527E-01, THR = 0.157698E-03)
Error of red space iteration 2: 0.0020416045 (mu = -0.01, xmax = 0.361695E-02, xnorm = 0.172520E-01, THR = 0.157698E-03)
Error of red space iteration 3: 0.0014960413 (mu = -0.01, xmax = 0.367196E-02, xnorm = 0.184095E-01, THR = 0.157698E-03)
Error of red space iteration 4: 0.0013634806 (mu = -0.01, xmax = 0.398547E-02, xnorm = 0.214043E-01, THR = 0.157698E-03)
Error went down by 33.22%
Residual is not going down, increase level shift
Current level shift is -1.146258059401629E-002
New level shift set to: -2.292516118803258E-002
Error of red space iteration 5: 0.0011369978 (mu = -0.02, xmax = 0.406589E-02, xnorm = 0.233918E-01, THR = 0.157698E-03)
Error of red space iteration 6: 0.0010727638 (mu = -0.02, xmax = 0.416094E-02, xnorm = 0.249120E-01, THR = 0.157698E-03)
Error of red space iteration 7: 0.0010092139 (mu = -0.02, xmax = 0.436087E-02, xnorm = 0.277093E-01, THR = 0.157698E-03)
Error went down by 11.24%
Residual is not going down, increase level shift
Current level shift is -2.292516118803258E-002
New level shift set to: -4.585032237606516E-002
Error of red space iteration 8: 0.0005270650 (mu = -0.05, xmax = 0.438912E-02, xnorm = 0.297985E-01, THR = 0.157698E-03)
Error of red space iteration 9: 0.0004144475 (mu = -0.05, xmax = 0.442426E-02, xnorm = 0.302892E-01, THR = 0.157698E-03)
Error of red space iteration 10: 0.0003896842 (mu = -0.05, xmax = 0.446547E-02, xnorm = 0.307457E-01, THR = 0.157698E-03)
Error went down by 26.07%
Residual is not going down, increase level shift
Current level shift is -4.585032237606516E-002
New level shift set to: -9.170064475213031E-002
Error of red space iteration 11: 0.0008077873 (mu = -0.09, xmax = 0.418443E-02, xnorm = 0.293346E-01, THR = 0.157698E-03)
Error of red space iteration 12: 0.0006543663 (mu = -0.09, xmax = 0.413868E-02, xnorm = 0.286511E-01, THR = 0.157698E-03)
Error of red space iteration 13: 0.0004640733 (mu = -0.09, xmax = 0.403498E-02, xnorm = 0.270867E-01, THR = 0.157698E-03)
Error went down by 42.55%
Residual is not going down, increase level shift
Current level shift is -9.170064475213031E-002
New level shift set to: -0.183401289504261
Error of red space iteration 14: 0.0018949461 (mu = -0.18, xmax = 0.350047E-02, xnorm = 0.236886E-01, THR = 0.157698E-03)
Error of red space iteration 15: 0.0014614127 (mu = -0.18, xmax = 0.338715E-02, xnorm = 0.217203E-01, THR = 0.157698E-03)
Error of red space iteration 16: 0.0005950335 (mu = -0.18, xmax = 0.313496E-02, xnorm = 0.180054E-01, THR = 0.157698E-03)
Error went down by 68.60%
Error of red space iteration 17: 0.0002696707 (mu = -0.18, xmax = 0.301868E-02, xnorm = 0.169353E-01, THR = 0.157698E-03)
Error of red space iteration 18: 0.0001573951 (mu = -0.18, xmax = 0.302383E-02, xnorm = 0.167041E-01, THR = 0.157698E-03)
Newton equations converged in 18 iterations!
No. of matmuls in get_density: 202
>>> CPU Time used in SCF iteration is 15 minutes 18 seconds
>>> wall Time used in SCF iteration is 30 minutes 37 seconds
** Get Fock matrix number 9
The Coulomb energy contribution 9461.14366939843
The Exchange energy contribution 89.4047683162702
The Fock energy contribution -9371.73890108219
KS electrons/energy: 429.99993670887631 -282.63042222057095 rel.err:-0.15E-06
0.14406 (xnorm) 0.00302 0.01670 0.18 0.5755 0.5911 6 8 %%%
Trust radius based on max norm!
% trust-radius ok, h = 0.144060000000000
9 -2811.1571127069 -0.00015463000 0.00 0.00000 0.18 7.52E-03 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 118961 sparsity: 99.946 %
Matrix AO F has nnz= 111739 sparsity: 93.879 %
Matrix OAO D has nnz= 118868 sparsity: 99.869 %
Matrix OAO F has nnz= 117831 sparsity: 98.997 %
** Get new density
OAO gradnorm 7.524291518573744E-003
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.258200 au
-E(HOMO): -0.245565 au
-------------------------------------
HOMO-LUMO Gap (by diag.): -0.012635 au
First mu: -1.389848273337545E-002
Error of red space iteration 1: 0.0029281647 (mu = -0.01, xmax = 0.115614E-02, xnorm = 0.693051E-02, THR = 0.752429E-04)
Error of red space iteration 2: 0.0016974926 (mu = -0.01, xmax = 0.152325E-02, xnorm = 0.915348E-02, THR = 0.752429E-04)
Error of red space iteration 3: 0.0015808101 (mu = -0.01, xmax = 0.173048E-02, xnorm = 0.111443E-01, THR = 0.752429E-04)
Error of red space iteration 4: 0.0015139583 (mu = -0.01, xmax = 0.201091E-02, xnorm = 0.141828E-01, THR = 0.752429E-04)
Error went down by 10.81%
Residual is not going down, increase level shift
Current level shift is -1.389848273337545E-002
New level shift set to: -2.779696546675089E-002
Error of red space iteration 5: 0.0012828270 (mu = -0.03, xmax = 0.224640E-02, xnorm = 0.174366E-01, THR = 0.752429E-04)
Error of red space iteration 6: 0.0012389257 (mu = -0.03, xmax = 0.241790E-02, xnorm = 0.198466E-01, THR = 0.752429E-04)
Error of red space iteration 7: 0.0011550521 (mu = -0.03, xmax = 0.309246E-02, xnorm = 0.253761E-01, THR = 0.752429E-04)
Error went down by 9.96%
Residual is not going down, increase level shift
Current level shift is -2.779696546675089E-002
New level shift set to: -5.559393093350178E-002
Error of red space iteration 8: 0.0004246045 (mu = -0.06, xmax = 0.432170E-02, xnorm = 0.345704E-01, THR = 0.752429E-04)
Error of red space iteration 9: 0.0002939667 (mu = -0.06, xmax = 0.428252E-02, xnorm = 0.343613E-01, THR = 0.752429E-04)
Error of red space iteration 10: 0.0002281603 (mu = -0.06, xmax = 0.428447E-02, xnorm = 0.344289E-01, THR = 0.752429E-04)
Error went down by 46.27%
Residual is not going down, increase level shift
Current level shift is -5.559393093350178E-002
New level shift set to: -0.111187861867004
Error of red space iteration 11: 0.0015555169 (mu = -0.11, xmax = 0.398074E-02, xnorm = 0.319814E-01, THR = 0.752429E-04)
Error of red space iteration 12: 0.0012712348 (mu = -0.11, xmax = 0.345516E-02, xnorm = 0.278966E-01, THR = 0.752429E-04)
Error of red space iteration 13: 0.0004796212 (mu = -0.11, xmax = 0.260521E-02, xnorm = 0.211047E-01, THR = 0.752429E-04)
Error went down by 69.17%
Error of red space iteration 14: 0.0002639441 (mu = -0.11, xmax = 0.235024E-02, xnorm = 0.191044E-01, THR = 0.752429E-04)
Error of red space iteration 15: 0.0001964652 (mu = -0.11, xmax = 0.228055E-02, xnorm = 0.186165E-01, THR = 0.752429E-04)
Error of red space iteration 16: 0.0001257068 (mu = -0.11, xmax = 0.221393E-02, xnorm = 0.181502E-01, THR = 0.752429E-04)
Error went down by 52.37%
Error of red space iteration 17: 0.0000798186 (mu = -0.11, xmax = 0.216146E-02, xnorm = 0.178121E-01, THR = 0.752429E-04)
Error of red space iteration 18: 0.0000458330 (mu = -0.11, xmax = 0.212340E-02, xnorm = 0.175767E-01, THR = 0.752429E-04)
Newton equations converged in 18 iterations!
No. of matmuls in get_density: 203
>>> CPU Time used in SCF iteration is 15 minutes 18 seconds
>>> wall Time used in SCF iteration is 30 minutes 36 seconds
** Get Fock matrix number 10
The Coulomb energy contribution 9461.28864779746
The Exchange energy contribution 89.4046380076633
The Fock energy contribution -9371.88400978979
KS electrons/energy: 429.99993676001390 -282.63077914806377 rel.err:-0.15E-06
0.14406 (xnorm) 0.00212 0.01758 0.11 0.4629 0.7624 6 9 %%%
Trust radius based on max norm!
% trust-radius ok, h = 0.144060000000000
10 -2811.1571642226 -0.00005151566 0.00 0.00000 0.11 7.46E-03 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 118963 sparsity: 99.948 %
Matrix AO F has nnz= 112001 sparsity: 94.099 %
Matrix OAO D has nnz= 118884 sparsity: 99.882 %
Matrix OAO F has nnz= 117903 sparsity: 99.057 %
** Get new density
OAO gradnorm 7.455994228670534E-003
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.257584 au
-E(HOMO): -0.245718 au
-------------------------------------
HOMO-LUMO Gap (by diag.): -0.011866 au
First mu: -1.305211453184024E-002
Error of red space iteration 1: 0.0032164352 (mu = -0.01, xmax = 0.156431E-02, xnorm = 0.702417E-02, THR = 0.745599E-04)
Error of red space iteration 2: 0.0020122020 (mu = -0.01, xmax = 0.214928E-02, xnorm = 0.921861E-02, THR = 0.745599E-04)
Error of red space iteration 3: 0.0018889172 (mu = -0.01, xmax = 0.210641E-02, xnorm = 0.112642E-01, THR = 0.745599E-04)
Error of red space iteration 4: 0.0018912130 (mu = -0.01, xmax = 0.215193E-02, xnorm = 0.131697E-01, THR = 0.745599E-04)
Error went down by 6.01%
Residual is not going down, increase level shift
Current level shift is -1.305211453184024E-002
New level shift set to: -2.610422906368047E-002
Error of red space iteration 5: 0.0017189822 (mu = -0.03, xmax = 0.215452E-02, xnorm = 0.162455E-01, THR = 0.745599E-04)
Error of red space iteration 6: 0.0016928216 (mu = -0.03, xmax = 0.247372E-02, xnorm = 0.192542E-01, THR = 0.745599E-04)
Error of red space iteration 7: 0.0015872202 (mu = -0.03, xmax = 0.510020E-02, xnorm = 0.383118E-01, THR = 0.745599E-04)
Error went down by 7.67%
Residual is not going down, increase level shift
Current level shift is -2.610422906368047E-002
New level shift set to: -5.220845812736095E-002
Error of red space iteration 8: 0.0084017584 (mu = -0.05, xmax = 0.246943E-01, xnorm = 0.184038E+00, THR = 0.745599E-04)
Error of red space iteration 9: 0.0005447694 (mu = -0.05, xmax = 0.571769E-02, xnorm = 0.429676E-01, THR = 0.745599E-04)
Error of red space iteration 10: 0.0003899701 (mu = -0.05, xmax = 0.667177E-02, xnorm = 0.501035E-01, THR = 0.745599E-04)
Error went down by 95.36%
Error of red space iteration 11: 0.0003159422 (mu = -0.05, xmax = 0.716769E-02, xnorm = 0.539871E-01, THR = 0.745599E-04)
Error of red space iteration 12: 0.0002333694 (mu = -0.05, xmax = 0.757135E-02, xnorm = 0.570278E-01, THR = 0.745599E-04)
Error of red space iteration 13: 0.0001603943 (mu = -0.05, xmax = 0.787883E-02, xnorm = 0.593545E-01, THR = 0.745599E-04)
Error went down by 49.23%
Residual is not going down, increase level shift
Current level shift is -5.220845812736095E-002
New level shift set to: -0.104416916254722
Error of red space iteration 14: 0.0028154515 (mu = -0.10, xmax = 0.738091E-02, xnorm = 0.555897E-01, THR = 0.745599E-04)
Error of red space iteration 15: 0.0021580934 (mu = -0.10, xmax = 0.570764E-02, xnorm = 0.427843E-01, THR = 0.745599E-04)
Error of red space iteration 16: 0.0007125725 (mu = -0.10, xmax = 0.382801E-02, xnorm = 0.281819E-01, THR = 0.745599E-04)
Error went down by 74.69%
Error of red space iteration 17: 0.0003433141 (mu = -0.10, xmax = 0.337647E-02, xnorm = 0.247032E-01, THR = 0.745599E-04)
Error of red space iteration 18: 0.0002493953 (mu = -0.10, xmax = 0.327977E-02, xnorm = 0.240425E-01, THR = 0.745599E-04)
Error of red space iteration 19: 0.0001701614 (mu = -0.10, xmax = 0.320225E-02, xnorm = 0.235922E-01, THR = 0.745599E-04)
Error went down by 50.44%
Error of red space iteration 20: 0.0001039167 (mu = -0.10, xmax = 0.311738E-02, xnorm = 0.231759E-01, THR = 0.745599E-04)
Error of red space iteration 21: 0.0000594283 (mu = -0.10, xmax = 0.305794E-02, xnorm = 0.228925E-01, THR = 0.745599E-04)
Newton equations converged in 21 iterations!
No. of matmuls in get_density: 233
>>> CPU Time used in SCF iteration is 15 minutes 22 seconds
>>> wall Time used in SCF iteration is 30 minutes 44 seconds
** Get Fock matrix number 11
The Coulomb energy contribution 9461.15570047723
The Exchange energy contribution 89.4030406566435
The Fock energy contribution -9371.75265982059
KS electrons/energy: 429.99993672763861 -282.62678394408573 rel.err:-0.15E-06
0.14406 (xnorm) 0.00306 0.02289 0.10 0.5564 0.8521 6 10 %%%
Trust radius based on max norm!
% trust-radius ok, h = 0.144060000000000
11 -2811.1572435806 -0.00007935808 0.00 0.00000 0.10 7.63E-03 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 118961 sparsity: 99.946 %
Matrix AO F has nnz= 112329 sparsity: 94.374 %
Matrix OAO D has nnz= 118901 sparsity: 99.896 %
Matrix OAO F has nnz= 117977 sparsity: 99.120 %
** Get new density
OAO gradnorm 7.625090086815484E-003
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.257493 au
-E(HOMO): -0.247502 au
-------------------------------------
HOMO-LUMO Gap (by diag.): -0.009991 au
First mu: -1.099005519241363E-002
Error of red space iteration 1: 0.0034138048 (mu = -0.01, xmax = 0.152784E-02, xnorm = 0.839515E-02, THR = 0.762509E-04)
Error of red space iteration 2: 0.0024277627 (mu = -0.01, xmax = 0.183570E-02, xnorm = 0.108555E-01, THR = 0.762509E-04)
Error of red space iteration 3: 0.0022404022 (mu = -0.01, xmax = 0.195004E-02, xnorm = 0.136151E-01, THR = 0.762509E-04)
Error of red space iteration 4: 0.0022514108 (mu = -0.01, xmax = 0.211389E-02, xnorm = 0.167941E-01, THR = 0.762509E-04)
Error went down by 7.26%
Residual is not going down, increase level shift
Current level shift is -1.099005519241363E-002
New level shift set to: -2.198011038482726E-002
Error of red space iteration 5: 0.0020855023 (mu = -0.02, xmax = 0.220481E-02, xnorm = 0.196077E-01, THR = 0.762509E-04)
Error of red space iteration 6: 0.0020795025 (mu = -0.02, xmax = 0.225353E-02, xnorm = 0.209485E-01, THR = 0.762509E-04)
Error of red space iteration 7: 0.0020783673 (mu = -0.02, xmax = 0.222073E-02, xnorm = 0.201561E-01, THR = 0.762509E-04)
Error went down by 0.34%
Residual is not going down, increase level shift
Current level shift is -2.198011038482726E-002
New level shift set to: -4.396022076965453E-002
Error of red space iteration 8: 0.0048779105 (mu = -0.04, xmax = 0.232772E-01, xnorm = 0.199421E+00, THR = 0.762509E-04)
Error of red space iteration 9: 0.0008209528 (mu = -0.04, xmax = 0.887497E-02, xnorm = 0.769893E-01, THR = 0.762509E-04)
Error of red space iteration 10: 0.0007381202 (mu = -0.04, xmax = 0.855437E-02, xnorm = 0.747791E-01, THR = 0.762509E-04)
Error went down by 84.87%
Error of red space iteration 11: 0.0006654850 (mu = -0.04, xmax = 0.846015E-02, xnorm = 0.746428E-01, THR = 0.762509E-04)
Error of red space iteration 12: 0.0005607536 (mu = -0.04, xmax = 0.845457E-02, xnorm = 0.759457E-01, THR = 0.762509E-04)
Error of red space iteration 13: 0.0004748492 (mu = -0.04, xmax = 0.855014E-02, xnorm = 0.782663E-01, THR = 0.762509E-04)
Error went down by 28.65%
Residual is not going down, increase level shift
Current level shift is -4.396022076965453E-002
New level shift set to: -8.792044153930906E-002
Error of red space iteration 14: 0.0027667971 (mu = -0.09, xmax = 0.809590E-02, xnorm = 0.748886E-01, THR = 0.762509E-04)
Error of red space iteration 15: 0.0022501239 (mu = -0.09, xmax = 0.682230E-02, xnorm = 0.628720E-01, THR = 0.762509E-04)
Error of red space iteration 16: 0.0009274414 (mu = -0.09, xmax = 0.475245E-02, xnorm = 0.430081E-01, THR = 0.762509E-04)
Error went down by 66.48%
Error of red space iteration 17: 0.0004988574 (mu = -0.09, xmax = 0.406692E-02, xnorm = 0.363702E-01, THR = 0.762509E-04)
Error of red space iteration 18: 0.0002862913 (mu = -0.09, xmax = 0.389111E-02, xnorm = 0.347103E-01, THR = 0.762509E-04)
Error of red space iteration 19: 0.0002005627 (mu = -0.09, xmax = 0.381276E-02, xnorm = 0.340624E-01, THR = 0.762509E-04)
Error went down by 59.80%
Error of red space iteration 20: 0.0001423566 (mu = -0.09, xmax = 0.375987E-02, xnorm = 0.336943E-01, THR = 0.762509E-04)
Error of red space iteration 21: 0.0000790360 (mu = -0.09, xmax = 0.370387E-02, xnorm = 0.333436E-01, THR = 0.762509E-04)
Error of red space iteration 22: 0.0000415177 (mu = -0.09, xmax = 0.367059E-02, xnorm = 0.331346E-01, THR = 0.762509E-04)
Newton equations converged in 22 iterations!
No. of matmuls in get_density: 243
>>> CPU Time used in SCF iteration is 15 minutes 19 seconds
>>> wall Time used in SCF iteration is 30 minutes 40 seconds
** Get Fock matrix number 12
The Coulomb energy contribution 9461.15663952395
The Exchange energy contribution 89.4048832961521
The Fock energy contribution -9371.75175622781
KS electrons/energy: 429.99993679014977 -282.63093923472860 rel.err:-0.15E-06
0.14406 (xnorm) 0.00367 0.03313 0.09 0.5514 0.9049 6 11 %%%
Trust radius based on max norm!
% trust-radius ok, h = 0.144060000000000
12 -2811.1573659709 -0.00012239025 0.00 0.00000 0.09 1.05E-02 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 118979 sparsity: 99.961 %
Matrix AO F has nnz= 112739 sparsity: 94.719 %
Matrix OAO D has nnz= 118921 sparsity: 99.913 %
Matrix OAO F has nnz= 118093 sparsity: 99.217 %
** Get new density
OAO gradnorm 1.050034793148396E-002
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.257360 au
-E(HOMO): -0.246752 au
-------------------------------------
HOMO-LUMO Gap (by diag.): -0.010608 au
First mu: -1.166903496812443E-002
Error of red space iteration 1: 0.0044100700 (mu = -0.01, xmax = 0.214034E-02, xnorm = 0.124708E-01, THR = 0.105003E-03)
Error of red space iteration 2: 0.0032169786 (mu = -0.01, xmax = 0.251673E-02, xnorm = 0.157442E-01, THR = 0.105003E-03)
Error of red space iteration 3: 0.0031080199 (mu = -0.01, xmax = 0.254042E-02, xnorm = 0.197383E-01, THR = 0.105003E-03)
Error of red space iteration 4: 0.0031221960 (mu = -0.01, xmax = 0.261092E-02, xnorm = 0.221377E-01, THR = 0.105003E-03)
Error went down by 2.95%
Residual is not going down, increase level shift
Current level shift is -1.166903496812443E-002
New level shift set to: -2.333806993624885E-002
Error of red space iteration 5: 0.0029044738 (mu = -0.02, xmax = 0.280040E-02, xnorm = 0.249300E-01, THR = 0.105003E-03)
Error of red space iteration 6: 0.0029037470 (mu = -0.02, xmax = 0.284806E-02, xnorm = 0.252868E-01, THR = 0.105003E-03)
Error of red space iteration 7: 0.0029052731 (mu = -0.02, xmax = 0.306640E-02, xnorm = 0.269199E-01, THR = 0.105003E-03)
Error went down by -0.03%
Residual is not going down, increase level shift
Current level shift is -2.333806993624885E-002
New level shift set to: -4.667613987249770E-002
Error of red space iteration 8: 0.0021726919 (mu = -0.05, xmax = 0.421290E-02, xnorm = 0.356593E-01, THR = 0.105003E-03)
Error of red space iteration 9: 0.0020597840 (mu = -0.05, xmax = 0.473954E-02, xnorm = 0.398713E-01, THR = 0.105003E-03)
Error of red space iteration 10: 0.0018565335 (mu = -0.05, xmax = 0.583660E-02, xnorm = 0.487967E-01, THR = 0.105003E-03)
Error went down by 14.55%
Residual is not going down, increase level shift
Current level shift is -4.667613987249770E-002
New level shift set to: -9.335227974499541E-002
Error of red space iteration 11: 0.0012196217 (mu = -0.09, xmax = 0.699060E-02, xnorm = 0.584236E-01, THR = 0.105003E-03)
Error of red space iteration 12: 0.0008387315 (mu = -0.09, xmax = 0.650669E-02, xnorm = 0.545006E-01, THR = 0.105003E-03)
Error of red space iteration 13: 0.0005797525 (mu = -0.09, xmax = 0.612151E-02, xnorm = 0.514318E-01, THR = 0.105003E-03)
Error went down by 52.46%
Error of red space iteration 14: 0.0003652433 (mu = -0.09, xmax = 0.565965E-02, xnorm = 0.477422E-01, THR = 0.105003E-03)
Error of red space iteration 15: 0.0001958121 (mu = -0.09, xmax = 0.539364E-02, xnorm = 0.456073E-01, THR = 0.105003E-03)
Error of red space iteration 16: 0.0001176055 (mu = -0.09, xmax = 0.528940E-02, xnorm = 0.447229E-01, THR = 0.105003E-03)
Error went down by 67.80%
Error of red space iteration 17: 0.0000766672 (mu = -0.09, xmax = 0.525857E-02, xnorm = 0.444335E-01, THR = 0.105003E-03)
Newton equations converged in 17 iterations!
No. of matmuls in get_density: 194
>>> CPU Time used in SCF iteration is 15 minutes 18 seconds
>>> wall Time used in SCF iteration is 30 minutes 38 seconds
** Get Fock matrix number 13
The Coulomb energy contribution 9461.40565540601
The Exchange energy contribution 89.4021621648408
The Fock energy contribution -9372.00349324114
KS electrons/energy: 429.99993672891219 -282.62775480280675 rel.err:-0.15E-06
0.14406 (xnorm) 0.00526 0.04443 0.09 0.3884 0.8772 6 12 %%%
Trust radius based on max norm!
% trust-radius ok, h = 0.144060000000000
13 -2811.1575339917 -0.00016802085 0.00 0.00000 0.09 1.63E-02 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 118965 sparsity: 99.950 %
Matrix AO F has nnz= 113053 sparsity: 94.983 %
Matrix OAO D has nnz= 118921 sparsity: 99.913 %
Matrix OAO F has nnz= 118158 sparsity: 99.272 %
** Get new density
OAO gradnorm 1.629091338138861E-002
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.256494 au
-E(HOMO): -0.251834 au
-------------------------------------
HOMO-LUMO Gap (by diag.): -0.004660 au
First mu: -5.126173917624821E-003
Error of red space iteration 1: 0.0067704373 (mu = -0.01, xmax = 0.287741E-02, xnorm = 0.146278E-01, THR = 0.162909E-03)
Error of red space iteration 2: 0.0041791546 (mu = -0.01, xmax = 0.404265E-02, xnorm = 0.195179E-01, THR = 0.162909E-03)
Error of red space iteration 3: 0.0038444541 (mu = -0.01, xmax = 0.406311E-02, xnorm = 0.237785E-01, THR = 0.162909E-03)
Error of red space iteration 4: 0.0038715197 (mu = -0.01, xmax = 0.422758E-02, xnorm = 0.273296E-01, THR = 0.162909E-03)
Error went down by 7.36%
Residual is not going down, increase level shift
Current level shift is -5.126173917624821E-003
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0307855728 (mu = -0.10, xmax = 0.326474E-01, xnorm = 0.313699E+00, THR = 0.162909E-03)
Error of red space iteration 6: 0.0013453496 (mu = -0.10, xmax = 0.406216E-02, xnorm = 0.422115E-01, THR = 0.162909E-03)
Error of red space iteration 7: 0.0005616032 (mu = -0.10, xmax = 0.417083E-02, xnorm = 0.408245E-01, THR = 0.162909E-03)
Error went down by 98.18%
Error of red space iteration 8: 0.0004289318 (mu = -0.10, xmax = 0.412744E-02, xnorm = 0.411563E-01, THR = 0.162909E-03)
Error of red space iteration 9: 0.0003408938 (mu = -0.10, xmax = 0.418593E-02, xnorm = 0.418689E-01, THR = 0.162909E-03)
Error of red space iteration 10: 0.0002346834 (mu = -0.10, xmax = 0.420929E-02, xnorm = 0.430062E-01, THR = 0.162909E-03)
Error went down by 45.29%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 11: 0.0032183610 (mu = -0.20, xmax = 0.361045E-02, xnorm = 0.384767E-01, THR = 0.162909E-03)
Error of red space iteration 12: 0.0024725322 (mu = -0.20, xmax = 0.373430E-02, xnorm = 0.339967E-01, THR = 0.162909E-03)
Error of red space iteration 13: 0.0006663755 (mu = -0.20, xmax = 0.324670E-02, xnorm = 0.252261E-01, THR = 0.162909E-03)
Error went down by 79.29%
Error of red space iteration 14: 0.0002953291 (mu = -0.20, xmax = 0.323700E-02, xnorm = 0.237628E-01, THR = 0.162909E-03)
Error of red space iteration 15: 0.0001642384 (mu = -0.20, xmax = 0.323604E-02, xnorm = 0.234857E-01, THR = 0.162909E-03)
Error of red space iteration 16: 0.0001017103 (mu = -0.20, xmax = 0.323228E-02, xnorm = 0.233051E-01, THR = 0.162909E-03)
Newton equations converged in 16 iterations!
No. of matmuls in get_density: 183
>>> CPU Time used in SCF iteration is 15 minutes 21 seconds
>>> wall Time used in SCF iteration is 30 minutes 44 seconds
** Get Fock matrix number 14
The Coulomb energy contribution 9461.33221700325
The Exchange energy contribution 89.4030165673017
The Fock energy contribution -9371.92920043594
KS electrons/energy: 429.99993685716163 -282.62949804708626 rel.err:-0.15E-06
0.14406 (xnorm) 0.00323 0.02331 0.20 0.7544 0.8975 6 13 %%%
Trust radius based on max norm!
% Expand trust-radius by a factor 1.20000000000000 h(old), h(new):
0.144060000000000 0.172872000000000
14 -2811.1577989965 -0.00026500473 0.00 0.00000 0.20 8.97E-03 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 118973 sparsity: 99.956 %
Matrix AO F has nnz= 113167 sparsity: 95.078 %
Matrix OAO D has nnz= 118939 sparsity: 99.928 %
Matrix OAO F has nnz= 118191 sparsity: 99.299 %
** Get new density
OAO gradnorm 8.971682956418861E-003
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.256346 au
-E(HOMO): -0.250676 au
-------------------------------------
HOMO-LUMO Gap (by diag.): -0.005671 au
First mu: -6.237804608372050E-003
Error of red space iteration 1: 0.0052079134 (mu = -0.01, xmax = 0.121697E-02, xnorm = 0.121323E-01, THR = 0.897168E-04)
Error of red space iteration 2: 0.0042243494 (mu = -0.01, xmax = 0.203215E-02, xnorm = 0.164155E-01, THR = 0.897168E-04)
Error of red space iteration 3: 0.0042067852 (mu = -0.01, xmax = 0.203081E-02, xnorm = 0.221115E-01, THR = 0.897168E-04)
Error of red space iteration 4: 0.0042036931 (mu = -0.01, xmax = 0.201700E-02, xnorm = 0.211548E-01, THR = 0.897168E-04)
Error went down by 0.49%
Residual is not going down, increase level shift
Current level shift is -6.237804608372050E-003
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0087354397 (mu = -0.10, xmax = 0.388107E-02, xnorm = 0.386868E-01, THR = 0.897168E-04)
Error of red space iteration 6: 0.0023089591 (mu = -0.10, xmax = 0.204192E-02, xnorm = 0.220643E-01, THR = 0.897168E-04)
Error of red space iteration 7: 0.0012419869 (mu = -0.10, xmax = 0.373473E-02, xnorm = 0.386578E-01, THR = 0.897168E-04)
Error went down by 85.78%
Error of red space iteration 8: 0.0005848222 (mu = -0.10, xmax = 0.440745E-02, xnorm = 0.450691E-01, THR = 0.897168E-04)
Error of red space iteration 9: 0.0003560655 (mu = -0.10, xmax = 0.464569E-02, xnorm = 0.471634E-01, THR = 0.897168E-04)
Error of red space iteration 10: 0.0002257532 (mu = -0.10, xmax = 0.474043E-02, xnorm = 0.478405E-01, THR = 0.897168E-04)
Error went down by 61.40%
Error of red space iteration 11: 0.0001634916 (mu = -0.10, xmax = 0.479695E-02, xnorm = 0.480828E-01, THR = 0.897168E-04)
Error of red space iteration 12: 0.0001080547 (mu = -0.10, xmax = 0.484171E-02, xnorm = 0.482098E-01, THR = 0.897168E-04)
Error of red space iteration 13: 0.0000641067 (mu = -0.10, xmax = 0.487726E-02, xnorm = 0.482662E-01, THR = 0.897168E-04)
Newton equations converged in 13 iterations!
No. of matmuls in get_density: 154
>>> CPU Time used in SCF iteration is 15 minutes 18 seconds
>>> wall Time used in SCF iteration is 30 minutes 37 seconds
** Get Fock matrix number 15
The Coulomb energy contribution 9461.41085229696
The Exchange energy contribution 89.4024473605240
The Fock energy contribution -9372.00840493644
KS electrons/energy: 429.99993683390676 -282.62816881510798 rel.err:-0.15E-06
0.17287 (xnorm) 0.00488 0.04827 0.10 0.6935 0.9388 6 14 %%%
Trust radius based on max norm!
% trust-radius ok, h = 0.172872000000000
15 -2811.1581411563 -0.00034215982 0.00 0.00000 0.10 1.30E-02 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 118951 sparsity: 99.938 %
Matrix AO F has nnz= 113433 sparsity: 95.302 %
Matrix OAO D has nnz= 118947 sparsity: 99.934 %
Matrix OAO F has nnz= 118267 sparsity: 99.363 %
** Get new density
OAO gradnorm 1.301844505367300E-002
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.255060 au
-E(HOMO): -0.251289 au
-------------------------------------
HOMO-LUMO Gap (by diag.): -0.003771 au
First mu: -4.147940172102182E-003
Error of red space iteration 1: 0.0069695490 (mu = -0.00, xmax = 0.210927E-02, xnorm = 0.149766E-01, THR = 0.130184E-03)
Error of red space iteration 2: 0.0051549064 (mu = -0.00, xmax = 0.287169E-02, xnorm = 0.199623E-01, THR = 0.130184E-03)
Error of red space iteration 3: 0.0049567326 (mu = -0.00, xmax = 0.313428E-02, xnorm = 0.257247E-01, THR = 0.130184E-03)
Error of red space iteration 4: 0.0049689497 (mu = -0.00, xmax = 0.319990E-02, xnorm = 0.278503E-01, THR = 0.130184E-03)
Error went down by 3.61%
Residual is not going down, increase level shift
Current level shift is -4.147940172102182E-003
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0567597526 (mu = -0.10, xmax = 0.545824E-01, xnorm = 0.521000E+00, THR = 0.130184E-03)
Error of red space iteration 6: 0.0011272258 (mu = -0.10, xmax = 0.548766E-02, xnorm = 0.524252E-01, THR = 0.130184E-03)
Error of red space iteration 7: 0.0006589206 (mu = -0.10, xmax = 0.537111E-02, xnorm = 0.515293E-01, THR = 0.130184E-03)
Error went down by 98.84%
Error of red space iteration 8: 0.0004455317 (mu = -0.10, xmax = 0.536278E-02, xnorm = 0.516777E-01, THR = 0.130184E-03)
Error of red space iteration 9: 0.0003512168 (mu = -0.10, xmax = 0.541225E-02, xnorm = 0.523487E-01, THR = 0.130184E-03)
Error of red space iteration 10: 0.0002372078 (mu = -0.10, xmax = 0.549580E-02, xnorm = 0.533000E-01, THR = 0.130184E-03)
Error went down by 46.76%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 11: 0.0040035324 (mu = -0.20, xmax = 0.485555E-02, xnorm = 0.473866E-01, THR = 0.130184E-03)
Error of red space iteration 12: 0.0026018416 (mu = -0.20, xmax = 0.377006E-02, xnorm = 0.371896E-01, THR = 0.130184E-03)
Error of red space iteration 13: 0.0006938745 (mu = -0.20, xmax = 0.288879E-02, xnorm = 0.285972E-01, THR = 0.130184E-03)
Error went down by 82.67%
Error of red space iteration 14: 0.0003071779 (mu = -0.20, xmax = 0.277279E-02, xnorm = 0.274345E-01, THR = 0.130184E-03)
Error of red space iteration 15: 0.0001524366 (mu = -0.20, xmax = 0.275226E-02, xnorm = 0.271430E-01, THR = 0.130184E-03)
Error of red space iteration 16: 0.0000809292 (mu = -0.20, xmax = 0.274404E-02, xnorm = 0.269957E-01, THR = 0.130184E-03)
Newton equations converged in 16 iterations!
No. of matmuls in get_density: 183
>>> CPU Time used in SCF iteration is 15 minutes 19 seconds
>>> wall Time used in SCF iteration is 30 minutes 39 seconds
** Get Fock matrix number 16
The Coulomb energy contribution 9461.41999523998
The Exchange energy contribution 89.4020681686358
The Fock energy contribution -9372.01792707135
KS electrons/energy: 429.99993689641963 -282.62840732385484 rel.err:-0.15E-06
0.17287 (xnorm) 0.00274 0.02700 0.20 0.8249 0.9471 6 15 %%%
Trust radius based on max norm!
% Expand trust-radius by a factor 1.20000000000000 h(old), h(new):
0.172872000000000 0.207446400000000
16 -2811.1584417840 -0.00030062769 0.00 0.00000 0.20 7.86E-03 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 118963 sparsity: 99.948 %
Matrix AO F has nnz= 113555 sparsity: 95.404 %
Matrix OAO D has nnz= 118947 sparsity: 99.934 %
Matrix OAO F has nnz= 118271 sparsity: 99.367 %
** Get new density
OAO gradnorm 7.856103026687045E-003
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.254887 au
-E(HOMO): -0.254662 au
-------------------------------------
HOMO-LUMO Gap (by diag.): -0.000225 au
First mu: -2.478270747816425E-004
Error of red space iteration 1: 0.0052719746 (mu = -0.00, xmax = 0.143762E-02, xnorm = 0.136596E-01, THR = 0.785610E-04)
Error of red space iteration 2: 0.0048969300 (mu = -0.00, xmax = 0.195664E-02, xnorm = 0.188281E-01, THR = 0.785610E-04)
Error of red space iteration 3: 0.0048860871 (mu = -0.00, xmax = 0.280685E-02, xnorm = 0.261226E-01, THR = 0.785610E-04)
Error of red space iteration 4: 0.0048596861 (mu = -0.00, xmax = 0.186004E-02, xnorm = 0.180173E-01, THR = 0.785610E-04)
Error went down by 0.76%
Residual is not going down, increase level shift
Current level shift is -2.478270747816425E-004
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0051334958 (mu = -0.10, xmax = 0.112548E-02, xnorm = 0.589204E-02, THR = 0.785610E-04)
Error of red space iteration 6: 0.0035602406 (mu = -0.10, xmax = 0.177982E-02, xnorm = 0.173617E-01, THR = 0.785610E-04)
Error of red space iteration 7: 0.0012739811 (mu = -0.10, xmax = 0.468034E-02, xnorm = 0.428105E-01, THR = 0.785610E-04)
Error went down by 75.18%
Error of red space iteration 8: 0.0006540055 (mu = -0.10, xmax = 0.531694E-02, xnorm = 0.483740E-01, THR = 0.785610E-04)
Error of red space iteration 9: 0.0003889973 (mu = -0.10, xmax = 0.549448E-02, xnorm = 0.497712E-01, THR = 0.785610E-04)
Error of red space iteration 10: 0.0002279404 (mu = -0.10, xmax = 0.558125E-02, xnorm = 0.502840E-01, THR = 0.785610E-04)
Error went down by 65.15%
Error of red space iteration 11: 0.0001553602 (mu = -0.10, xmax = 0.564345E-02, xnorm = 0.503969E-01, THR = 0.785610E-04)
Error of red space iteration 12: 0.0000982613 (mu = -0.10, xmax = 0.571318E-02, xnorm = 0.504148E-01, THR = 0.785610E-04)
Error of red space iteration 13: 0.0000602969 (mu = -0.10, xmax = 0.575939E-02, xnorm = 0.503854E-01, THR = 0.785610E-04)
Newton equations converged in 13 iterations!
No. of matmuls in get_density: 154
>>> CPU Time used in SCF iteration is 15 minutes 20 seconds
>>> wall Time used in SCF iteration is 30 minutes 42 seconds
** Get Fock matrix number 17
The Coulomb energy contribution 9461.54142189870
The Exchange energy contribution 89.4021711722396
The Fock energy contribution -9372.13925072650
KS electrons/energy: 429.99993692809488 -282.63074234854599 rel.err:-0.15E-06
0.20745 (xnorm) 0.00576 0.05039 0.10 0.8169 0.9633 6 16 %%%
Trust radius based on max norm!
% Too large difference between trust-radius and actual step. Reduce trust-radiu
s
% h(old), h(new): 0.207446400000000 0.145212480000000
17 -2811.1588795138 -0.00043772980 0.00 0.00000 0.10 1.10E-02 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 118991 sparsity: 99.971 %
Matrix AO F has nnz= 113698 sparsity: 95.525 %
Matrix OAO D has nnz= 118949 sparsity: 99.936 %
Matrix OAO F has nnz= 118341 sparsity: 99.425 %
** Get new density
OAO gradnorm 1.097151542274679E-002
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.254227 au
-E(HOMO): -0.256551 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.002324 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0055585799 (mu = 0.00, xmax = 0.218601E-02, xnorm = 0.153790E-01, THR = 0.109715E-03)
Error of red space iteration 2: 0.0049566187 (mu = 0.00, xmax = 0.259185E-02, xnorm = 0.209705E-01, THR = 0.109715E-03)
Error of red space iteration 3: 0.0048100832 (mu = 0.00, xmax = 0.309770E-02, xnorm = 0.285520E-01, THR = 0.109715E-03)
Error of red space iteration 4: 0.0047635226 (mu = 0.00, xmax = 0.502131E-02, xnorm = 0.442746E-01, THR = 0.109715E-03)
Error went down by 3.90%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0093632292 (mu = -0.10, xmax = 0.460438E-02, xnorm = 0.393879E-01, THR = 0.109715E-03)
Error of red space iteration 6: 0.0024022826 (mu = -0.10, xmax = 0.296848E-02, xnorm = 0.271935E-01, THR = 0.109715E-03)
Error of red space iteration 7: 0.0008536008 (mu = -0.10, xmax = 0.500252E-02, xnorm = 0.440178E-01, THR = 0.109715E-03)
Error went down by 90.88%
Error of red space iteration 8: 0.0005131848 (mu = -0.10, xmax = 0.538674E-02, xnorm = 0.470469E-01, THR = 0.109715E-03)
Error of red space iteration 9: 0.0002686381 (mu = -0.10, xmax = 0.555392E-02, xnorm = 0.480613E-01, THR = 0.109715E-03)
Error of red space iteration 10: 0.0001742519 (mu = -0.10, xmax = 0.566819E-02, xnorm = 0.482865E-01, THR = 0.109715E-03)
Error went down by 66.05%
Error of red space iteration 11: 0.0001126072 (mu = -0.10, xmax = 0.575036E-02, xnorm = 0.483332E-01, THR = 0.109715E-03)
Error of red space iteration 12: 0.0000713266 (mu = -0.10, xmax = 0.579833E-02, xnorm = 0.483129E-01, THR = 0.109715E-03)
Newton equations converged in 12 iterations!
No. of matmuls in get_density: 144
>>> CPU Time used in SCF iteration is 15 minutes 19 seconds
>>> wall Time used in SCF iteration is 30 minutes 39 seconds
** Get Fock matrix number 18
The Coulomb energy contribution 9461.77265961676
The Exchange energy contribution 89.4009032313116
The Fock energy contribution -9372.37175638544
KS electrons/energy: 429.99993705604925 -282.62926920223850 rel.err:-0.15E-06
0.14521 (xnorm) 0.00580 0.04831 0.10 0.6917 0.9450 6 17 %%%
Trust radius based on max norm!
% trust-radius ok, h = 0.145212480000000
18 -2811.1592674715 -0.00038795769 0.00 0.00000 0.10 1.39E-02 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 118989 sparsity: 99.970 %
Matrix AO F has nnz= 113829 sparsity: 95.635 %
Matrix OAO D has nnz= 118937 sparsity: 99.926 %
Matrix OAO F has nnz= 118331 sparsity: 99.417 %
** Get new density
OAO gradnorm 1.390201278770478E-002
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.252657 au
-E(HOMO): -0.259202 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.006545 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0068253986 (mu = 0.00, xmax = 0.256501E-02, xnorm = 0.149882E-01, THR = 0.139020E-03)
Error of red space iteration 2: 0.0046827244 (mu = 0.00, xmax = 0.372455E-02, xnorm = 0.202084E-01, THR = 0.139020E-03)
Error of red space iteration 3: 0.0043744346 (mu = 0.00, xmax = 0.370279E-02, xnorm = 0.264708E-01, THR = 0.139020E-03)
Error of red space iteration 4: 0.0042826173 (mu = 0.00, xmax = 0.449946E-02, xnorm = 0.381940E-01, THR = 0.139020E-03)
Error went down by 8.54%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0613848496 (mu = -0.10, xmax = 0.547845E-01, xnorm = 0.444514E+00, THR = 0.139020E-03)
Error of red space iteration 6: 0.0013314207 (mu = -0.10, xmax = 0.450041E-02, xnorm = 0.378547E-01, THR = 0.139020E-03)
Error of red space iteration 7: 0.0006116223 (mu = -0.10, xmax = 0.474714E-02, xnorm = 0.398928E-01, THR = 0.139020E-03)
Error went down by 99.00%
Error of red space iteration 8: 0.0003960116 (mu = -0.10, xmax = 0.489911E-02, xnorm = 0.406738E-01, THR = 0.139020E-03)
Error of red space iteration 9: 0.0002948244 (mu = -0.10, xmax = 0.500549E-02, xnorm = 0.411263E-01, THR = 0.139020E-03)
Error of red space iteration 10: 0.0001755537 (mu = -0.10, xmax = 0.515908E-02, xnorm = 0.417906E-01, THR = 0.139020E-03)
Error went down by 55.67%
Error of red space iteration 11: 0.0000990023 (mu = -0.10, xmax = 0.529422E-02, xnorm = 0.423742E-01, THR = 0.139020E-03)
Newton equations converged in 11 iterations!
No. of matmuls in get_density: 134
>>> CPU Time used in SCF iteration is 15 minutes 22 seconds
>>> wall Time used in SCF iteration is 30 minutes 45 seconds
** Get Fock matrix number 19
The Coulomb energy contribution 9461.69576120649
The Exchange energy contribution 89.3995852863543
The Fock energy contribution -9372.29617592012
KS electrons/energy: 429.99993707055074 -282.62727005590193 rel.err:-0.15E-06
0.14521 (xnorm) 0.00529 0.04237 0.10 0.7100 0.9380 6 18 %%%
Trust radius based on max norm!
% trust-radius ok, h = 0.145212480000000
19 -2811.1596243587 -0.00035688726 0.00 0.00000 0.10 1.13E-02 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 118985 sparsity: 99.966 %
Matrix AO F has nnz= 113921 sparsity: 95.712 %
Matrix OAO D has nnz= 118937 sparsity: 99.926 %
Matrix OAO F has nnz= 118373 sparsity: 99.452 %
** Get new density
OAO gradnorm 1.128772094261138E-002
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.252012 au
-E(HOMO): -0.263094 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.011082 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0048197839 (mu = 0.00, xmax = 0.190739E-02, xnorm = 0.140176E-01, THR = 0.112877E-03)
Error of red space iteration 2: 0.0038146875 (mu = 0.00, xmax = 0.225852E-02, xnorm = 0.181435E-01, THR = 0.112877E-03)
Error of red space iteration 3: 0.0033454683 (mu = 0.00, xmax = 0.249245E-02, xnorm = 0.235006E-01, THR = 0.112877E-03)
Error of red space iteration 4: 0.0030781391 (mu = 0.00, xmax = 0.419930E-02, xnorm = 0.359539E-01, THR = 0.112877E-03)
Error went down by 19.31%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0070736516 (mu = -0.10, xmax = 0.100026E-01, xnorm = 0.795211E-01, THR = 0.112877E-03)
Error of red space iteration 6: 0.0011116793 (mu = -0.10, xmax = 0.439934E-02, xnorm = 0.363859E-01, THR = 0.112877E-03)
Error of red space iteration 7: 0.0003944210 (mu = -0.10, xmax = 0.387358E-02, xnorm = 0.322090E-01, THR = 0.112877E-03)
Error went down by 94.42%
Error of red space iteration 8: 0.0001628797 (mu = -0.10, xmax = 0.385228E-02, xnorm = 0.318426E-01, THR = 0.112877E-03)
Error of red space iteration 9: 0.0001241480 (mu = -0.10, xmax = 0.389383E-02, xnorm = 0.319351E-01, THR = 0.112877E-03)
Error of red space iteration 10: 0.0000789836 (mu = -0.10, xmax = 0.395549E-02, xnorm = 0.320922E-01, THR = 0.112877E-03)
Newton equations converged in 10 iterations!
No. of matmuls in get_density: 123
>>> CPU Time used in SCF iteration is 15 minutes 26 seconds
>>> wall Time used in SCF iteration is 30 minutes 54 seconds
** Get Fock matrix number 20
The Coulomb energy contribution 9461.80246139731
The Exchange energy contribution 89.4015847365867
The Fock energy contribution -9372.40087666075
KS electrons/energy: 429.99993716252970 -282.63252111968654 rel.err:-0.15E-06
0.14521 (xnorm) 0.00396 0.03209 0.10 0.5189 0.8624 6 19 %%%
Trust radius based on max norm!
% trust-radius ok, h = 0.145212480000000
20 -2811.1597964065 -0.00017204773 0.00 0.00000 0.10 1.29E-02 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 118993 sparsity: 99.973 %
Matrix AO F has nnz= 113989 sparsity: 95.769 %
Matrix OAO D has nnz= 118929 sparsity: 99.919 %
Matrix OAO F has nnz= 118377 sparsity: 99.456 %
** Get new density
OAO gradnorm 1.286368790592263E-002
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.251583 au
-E(HOMO): -0.262367 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.010784 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0061221111 (mu = 0.00, xmax = 0.136958E-02, xnorm = 0.105467E-01, THR = 0.128637E-03)
Error of red space iteration 2: 0.0032264879 (mu = 0.00, xmax = 0.235072E-02, xnorm = 0.147488E-01, THR = 0.128637E-03)
Error of red space iteration 3: 0.0028031784 (mu = 0.00, xmax = 0.220228E-02, xnorm = 0.184051E-01, THR = 0.128637E-03)
Error of red space iteration 4: 0.0026467953 (mu = 0.00, xmax = 0.350184E-02, xnorm = 0.270966E-01, THR = 0.128637E-03)
Error went down by 17.97%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0075421952 (mu = -0.10, xmax = 0.103476E-01, xnorm = 0.761342E-01, THR = 0.128637E-03)
Error of red space iteration 6: 0.0009165266 (mu = -0.10, xmax = 0.395986E-02, xnorm = 0.297705E-01, THR = 0.128637E-03)
Error of red space iteration 7: 0.0002736617 (mu = -0.10, xmax = 0.354162E-02, xnorm = 0.267636E-01, THR = 0.128637E-03)
Error went down by 96.37%
Error of red space iteration 8: 0.0001333587 (mu = -0.10, xmax = 0.352175E-02, xnorm = 0.264526E-01, THR = 0.128637E-03)
Error of red space iteration 9: 0.0000982506 (mu = -0.10, xmax = 0.354461E-02, xnorm = 0.264685E-01, THR = 0.128637E-03)
Newton equations converged in 9 iterations!
No. of matmuls in get_density: 113
>>> CPU Time used in SCF iteration is 15 minutes 15 seconds
>>> wall Time used in SCF iteration is 30 minutes 32 seconds
** Get Fock matrix number 21
The Coulomb energy contribution 9461.93603686746
The Exchange energy contribution 89.3995931787605
The Fock energy contribution -9372.53644368873
KS electrons/energy: 429.99993711810595 -282.62939920780138 rel.err:-0.15E-06
0.14521 (xnorm) 0.00354 0.02647 0.10 0.8247 0.9598 6 20 %%%
Trust radius based on max norm!
% Expand trust-radius by a factor 1.20000000000000 h(old), h(new):
0.145212480000000 0.174254976000000
21 -2811.1600025315 -0.00020612508 0.00 0.00000 0.10 6.36E-03 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 118981 sparsity: 99.963 %
Matrix AO F has nnz= 114029 sparsity: 95.803 %
Matrix OAO D has nnz= 118913 sparsity: 99.906 %
Matrix OAO F has nnz= 118385 sparsity: 99.462 %
** Get new density
OAO gradnorm 6.362860126883968E-003
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.251078 au
-E(HOMO): -0.265777 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.014699 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0026730578 (mu = 0.00, xmax = 0.266008E-02, xnorm = 0.963418E-02, THR = 0.636286E-04)
Error of red space iteration 2: 0.0023015349 (mu = 0.00, xmax = 0.285906E-02, xnorm = 0.123641E-01, THR = 0.636286E-04)
Error of red space iteration 3: 0.0019651065 (mu = 0.00, xmax = 0.323265E-02, xnorm = 0.160340E-01, THR = 0.636286E-04)
Error of red space iteration 4: 0.0016132345 (mu = 0.00, xmax = 0.380996E-02, xnorm = 0.267517E-01, THR = 0.636286E-04)
Error went down by 29.91%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0034994410 (mu = -0.10, xmax = 0.556078E-02, xnorm = 0.423512E-01, THR = 0.636286E-04)
Error of red space iteration 6: 0.0005366241 (mu = -0.10, xmax = 0.301917E-02, xnorm = 0.200424E-01, THR = 0.636286E-04)
Error of red space iteration 7: 0.0002274349 (mu = -0.10, xmax = 0.289836E-02, xnorm = 0.190827E-01, THR = 0.636286E-04)
Error went down by 93.50%
Error of red space iteration 8: 0.0001099606 (mu = -0.10, xmax = 0.290408E-02, xnorm = 0.190374E-01, THR = 0.636286E-04)
Error of red space iteration 9: 0.0000847055 (mu = -0.10, xmax = 0.291016E-02, xnorm = 0.191590E-01, THR = 0.636286E-04)
Error of red space iteration 10: 0.0000557334 (mu = -0.10, xmax = 0.293534E-02, xnorm = 0.193217E-01, THR = 0.636286E-04)
Newton equations converged in 10 iterations!
No. of matmuls in get_density: 123
>>> CPU Time used in SCF iteration is 15 minutes 21 seconds
>>> wall Time used in SCF iteration is 30 minutes 43 seconds
** Get Fock matrix number 22
The Coulomb energy contribution 9461.89960048389
The Exchange energy contribution 89.3998995270100
The Fock energy contribution -9372.49970095688
KS electrons/energy: 429.99993723746650 -282.63052766617170 rel.err:-0.15E-06
0.17425 (xnorm) 0.00294 0.01932 0.10 0.3116 0.8219 6 21 %%%
Trust radius based on max norm!
% trust-radius ok, h = 0.174254976000000
22 -2811.1600414451 -0.00003891358 0.00 0.00000 0.10 9.49E-03 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 118985 sparsity: 99.966 %
Matrix AO F has nnz= 114073 sparsity: 95.840 %
Matrix OAO D has nnz= 118911 sparsity: 99.904 %
Matrix OAO F has nnz= 118401 sparsity: 99.476 %
** Get new density
OAO gradnorm 9.492958103707245E-003
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.250832 au
-E(HOMO): -0.265582 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.014751 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0042331164 (mu = 0.00, xmax = 0.141126E-02, xnorm = 0.715501E-02, THR = 0.949296E-04)
Error of red space iteration 2: 0.0020614387 (mu = 0.00, xmax = 0.218698E-02, xnorm = 0.100592E-01, THR = 0.949296E-04)
Error of red space iteration 3: 0.0015857165 (mu = 0.00, xmax = 0.213067E-02, xnorm = 0.115209E-01, THR = 0.949296E-04)
Error of red space iteration 4: 0.0014687349 (mu = 0.00, xmax = 0.218682E-02, xnorm = 0.142248E-01, THR = 0.949296E-04)
Error went down by 28.75%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0010910156 (mu = -0.10, xmax = 0.236318E-02, xnorm = 0.174853E-01, THR = 0.949296E-04)
Error of red space iteration 6: 0.0003125337 (mu = -0.10, xmax = 0.213418E-02, xnorm = 0.160364E-01, THR = 0.949296E-04)
Error of red space iteration 7: 0.0001374417 (mu = -0.10, xmax = 0.208408E-02, xnorm = 0.155475E-01, THR = 0.949296E-04)
Error went down by 87.40%
Error of red space iteration 8: 0.0001002220 (mu = -0.10, xmax = 0.208273E-02, xnorm = 0.154485E-01, THR = 0.949296E-04)
Error of red space iteration 9: 0.0000613152 (mu = -0.10, xmax = 0.208314E-02, xnorm = 0.153595E-01, THR = 0.949296E-04)
Newton equations converged in 9 iterations!
No. of matmuls in get_density: 113
>>> CPU Time used in SCF iteration is 15 minutes 19 seconds
>>> wall Time used in SCF iteration is 30 minutes 38 seconds
** Get Fock matrix number 23
The Coulomb energy contribution 9461.96566789422
The Exchange energy contribution 89.3995689751706
The Fock energy contribution -9372.56609891903
KS electrons/energy: 429.99993720159642 -282.62996646733211 rel.err:-0.15E-06
0.17425 (xnorm) 0.00208 0.01536 0.10 0.7220 0.9125 6 22 %%%
Trust radius based on max norm!
% trust-radius ok, h = 0.174254976000000
23 -2811.1601193745 -0.00007792934 0.00 0.00000 0.10 5.25E-03 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 118991 sparsity: 99.971 %
Matrix AO F has nnz= 114104 sparsity: 95.866 %
Matrix OAO D has nnz= 118909 sparsity: 99.903 %
Matrix OAO F has nnz= 118409 sparsity: 99.482 %
** Get new density
OAO gradnorm 5.254011048841597E-003
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.250430 au
-E(HOMO): -0.265916 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.015485 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0019881587 (mu = 0.00, xmax = 0.102283E-02, xnorm = 0.614398E-02, THR = 0.525401E-04)
Error of red space iteration 2: 0.0014997511 (mu = 0.00, xmax = 0.122411E-02, xnorm = 0.759276E-02, THR = 0.525401E-04)
Error of red space iteration 3: 0.0012544054 (mu = 0.00, xmax = 0.133648E-02, xnorm = 0.927647E-02, THR = 0.525401E-04)
Error of red space iteration 4: 0.0011351043 (mu = 0.00, xmax = 0.178051E-02, xnorm = 0.127150E-01, THR = 0.525401E-04)
Error went down by 24.31%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0012681678 (mu = -0.10, xmax = 0.269138E-02, xnorm = 0.182067E-01, THR = 0.525401E-04)
Error of red space iteration 6: 0.0003586354 (mu = -0.10, xmax = 0.194987E-02, xnorm = 0.134526E-01, THR = 0.525401E-04)
Error of red space iteration 7: 0.0001494255 (mu = -0.10, xmax = 0.179765E-02, xnorm = 0.124127E-01, THR = 0.525401E-04)
Error went down by 88.22%
Error of red space iteration 8: 0.0000555116 (mu = -0.10, xmax = 0.178692E-02, xnorm = 0.122944E-01, THR = 0.525401E-04)
Error of red space iteration 9: 0.0000314801 (mu = -0.10, xmax = 0.178820E-02, xnorm = 0.122367E-01, THR = 0.525401E-04)
Newton equations converged in 9 iterations!
No. of matmuls in get_density: 112
>>> CPU Time used in SCF iteration is 15 minutes 22 seconds
>>> wall Time used in SCF iteration is 30 minutes 46 seconds
** Get Fock matrix number 24
The Coulomb energy contribution 9461.99518001363
The Exchange energy contribution 89.3992331922768
The Fock energy contribution -9372.59594682137
KS electrons/energy: 429.99993723139744 -282.62972414024961 rel.err:-0.15E-06
0.17425 (xnorm) 0.00179 0.01224 0.10 0.5523 0.8956 6 23 %%%
Trust radius based on max norm!
% trust-radius ok, h = 0.174254976000000
24 -2811.1601492861 -0.00002991162 0.00 0.00000 0.10 4.25E-03 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 118997 sparsity: 99.976 %
Matrix AO F has nnz= 114097 sparsity: 95.860 %
Matrix OAO D has nnz= 118914 sparsity: 99.908 %
Matrix OAO F has nnz= 118409 sparsity: 99.482 %
** Get new density
OAO gradnorm 4.248607360366757E-003
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.250357 au
-E(HOMO): -0.267780 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.017423 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0018523239 (mu = 0.00, xmax = 0.777111E-03, xnorm = 0.377237E-02, THR = 0.424861E-04)
Error of red space iteration 2: 0.0009899516 (mu = 0.00, xmax = 0.107793E-02, xnorm = 0.495829E-02, THR = 0.424861E-04)
Error of red space iteration 3: 0.0008288361 (mu = 0.00, xmax = 0.113216E-02, xnorm = 0.606810E-02, THR = 0.424861E-04)
Error of red space iteration 4: 0.0007590061 (mu = 0.00, xmax = 0.125734E-02, xnorm = 0.807813E-02, THR = 0.424861E-04)
Error went down by 23.33%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0008745767 (mu = -0.10, xmax = 0.158625E-02, xnorm = 0.116459E-01, THR = 0.424861E-04)
Error of red space iteration 6: 0.0002331615 (mu = -0.10, xmax = 0.115083E-02, xnorm = 0.879671E-02, THR = 0.424861E-04)
Error of red space iteration 7: 0.0000985021 (mu = -0.10, xmax = 0.111720E-02, xnorm = 0.813446E-02, THR = 0.424861E-04)
Error went down by 88.74%
Error of red space iteration 8: 0.0000408482 (mu = -0.10, xmax = 0.110534E-02, xnorm = 0.804053E-02, THR = 0.424861E-04)
Newton equations converged in 8 iterations!
No. of matmuls in get_density: 102
>>> CPU Time used in SCF iteration is 15 minutes 16 seconds
>>> wall Time used in SCF iteration is 30 minutes 32 seconds
** Get Fock matrix number 25
The Coulomb energy contribution 9462.01354094626
The Exchange energy contribution 89.3994573580018
The Fock energy contribution -9372.61408358828
KS electrons/energy: 429.99993721455184 -282.63048848064528 rel.err:-0.15E-06
0.17425 (xnorm) 0.00111 0.00804 0.10 0.6659 0.8911 6 24 %%%
Trust radius based on max norm!
% trust-radius ok, h = 0.174254976000000
25 -2811.1601667857 -0.00001749962 0.00 0.00000 0.10 2.97E-03 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 118989 sparsity: 99.970 %
Matrix AO F has nnz= 114085 sparsity: 95.850 %
Matrix OAO D has nnz= 118921 sparsity: 99.913 %
Matrix OAO F has nnz= 118409 sparsity: 99.482 %
** Get new density
OAO gradnorm 2.968052363149235E-003
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.250322 au
-E(HOMO): -0.267515 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.017193 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0010879860 (mu = 0.00, xmax = 0.453224E-03, xnorm = 0.284733E-02, THR = 0.296805E-04)
Error of red space iteration 2: 0.0007043714 (mu = 0.00, xmax = 0.579000E-03, xnorm = 0.364919E-02, THR = 0.296805E-04)
Error of red space iteration 3: 0.0006066766 (mu = 0.00, xmax = 0.570714E-03, xnorm = 0.443624E-02, THR = 0.296805E-04)
Error of red space iteration 4: 0.0005379574 (mu = 0.00, xmax = 0.811218E-03, xnorm = 0.613281E-02, THR = 0.296805E-04)
Error went down by 23.63%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0006622169 (mu = -0.10, xmax = 0.129365E-02, xnorm = 0.915461E-02, THR = 0.296805E-04)
Error of red space iteration 6: 0.0001873451 (mu = -0.10, xmax = 0.904613E-03, xnorm = 0.658901E-02, THR = 0.296805E-04)
Error of red space iteration 7: 0.0000740371 (mu = -0.10, xmax = 0.816817E-03, xnorm = 0.601218E-02, THR = 0.296805E-04)
Error went down by 88.82%
Error of red space iteration 8: 0.0000319420 (mu = -0.10, xmax = 0.806845E-03, xnorm = 0.592808E-02, THR = 0.296805E-04)
Error of red space iteration 9: 0.0000211213 (mu = -0.10, xmax = 0.801561E-03, xnorm = 0.587697E-02, THR = 0.296805E-04)
Newton equations converged in 9 iterations!
No. of matmuls in get_density: 112
>>> CPU Time used in SCF iteration is 15 minutes 18 seconds
>>> wall Time used in SCF iteration is 30 minutes 37 seconds
** Get Fock matrix number 26
The Coulomb energy contribution 9462.03963760781
The Exchange energy contribution 89.3992540343159
The Fock energy contribution -9372.64038357347
KS electrons/energy: 429.99993723242613 -282.63012300520467 rel.err:-0.15E-06
0.17425 (xnorm) 0.00080 0.00588 0.10 0.6442 0.8820 6 25 %%%
Trust radius based on max norm!
% trust-radius ok, h = 0.174254976000000
26 -2811.1601757689 -0.00000898318 0.00 0.00000 0.10 2.05E-03 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 118975 sparsity: 99.958 %
Matrix AO F has nnz= 114075 sparsity: 95.841 %
Matrix OAO D has nnz= 118897 sparsity: 99.892 %
Matrix OAO F has nnz= 118399 sparsity: 99.474 %
** Get new density
OAO gradnorm 2.050555436233302E-003
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.250174 au
-E(HOMO): -0.267726 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.017553 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0008810241 (mu = 0.00, xmax = 0.446485E-03, xnorm = 0.201344E-02, THR = 0.205056E-04)
Error of red space iteration 2: 0.0005296133 (mu = 0.00, xmax = 0.563671E-03, xnorm = 0.259612E-02, THR = 0.205056E-04)
Error of red space iteration 3: 0.0004508199 (mu = 0.00, xmax = 0.553317E-03, xnorm = 0.320063E-02, THR = 0.205056E-04)
Error of red space iteration 4: 0.0003970743 (mu = 0.00, xmax = 0.745342E-03, xnorm = 0.485240E-02, THR = 0.205056E-04)
Error went down by 25.03%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0007908304 (mu = -0.10, xmax = 0.145941E-02, xnorm = 0.909689E-02, THR = 0.205056E-04)
Error of red space iteration 6: 0.0001367384 (mu = -0.10, xmax = 0.753090E-03, xnorm = 0.480197E-02, THR = 0.205056E-04)
Error of red space iteration 7: 0.0000404159 (mu = -0.10, xmax = 0.667754E-03, xnorm = 0.429879E-02, THR = 0.205056E-04)
Error went down by 94.89%
Error of red space iteration 8: 0.0000137866 (mu = -0.10, xmax = 0.664030E-03, xnorm = 0.426112E-02, THR = 0.205056E-04)
Newton equations converged in 8 iterations!
No. of matmuls in get_density: 102
>>> CPU Time used in SCF iteration is 15 minutes 21 seconds
>>> wall Time used in SCF iteration is 30 minutes 42 seconds
** Get Fock matrix number 27
The Coulomb energy contribution 9462.02530771443
The Exchange energy contribution 89.3991795351896
The Fock energy contribution -9372.62612817927
KS electrons/energy: 429.99993723342891 -282.63001668629636 rel.err:-0.15E-06
0.17425 (xnorm) 0.00066 0.00426 0.10 0.7308 0.9179 6 26 %%%
Trust radius based on max norm!
% trust-radius ok, h = 0.174254976000000
27 -2811.1601808135 -0.00000504461 0.00 0.00000 0.10 1.18E-03 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 118977 sparsity: 99.960 %
Matrix AO F has nnz= 114062 sparsity: 95.831 %
Matrix OAO D has nnz= 118907 sparsity: 99.901 %
Matrix OAO F has nnz= 118403 sparsity: 99.477 %
** Get new density
OAO gradnorm 1.177042232880460E-003
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.250162 au
-E(HOMO): -0.268042 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.017879 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0005064087 (mu = 0.00, xmax = 0.202127E-03, xnorm = 0.140492E-02, THR = 0.117704E-04)
Error of red space iteration 2: 0.0003857459 (mu = 0.00, xmax = 0.272975E-03, xnorm = 0.183264E-02, THR = 0.117704E-04)
Error of red space iteration 3: 0.0003315217 (mu = 0.00, xmax = 0.292366E-03, xnorm = 0.237384E-02, THR = 0.117704E-04)
Error of red space iteration 4: 0.0002901539 (mu = 0.00, xmax = 0.478961E-03, xnorm = 0.354223E-02, THR = 0.117704E-04)
Error went down by 24.78%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0004506896 (mu = -0.10, xmax = 0.811192E-03, xnorm = 0.565216E-02, THR = 0.117704E-04)
Error of red space iteration 6: 0.0001195829 (mu = -0.10, xmax = 0.482046E-03, xnorm = 0.348387E-02, THR = 0.117704E-04)
Error of red space iteration 7: 0.0000338748 (mu = -0.10, xmax = 0.424752E-03, xnorm = 0.310392E-02, THR = 0.117704E-04)
Error went down by 92.48%
Error of red space iteration 8: 0.0000136205 (mu = -0.10, xmax = 0.422450E-03, xnorm = 0.307853E-02, THR = 0.117704E-04)
Error of red space iteration 9: 0.0000098961 (mu = -0.10, xmax = 0.423696E-03, xnorm = 0.308129E-02, THR = 0.117704E-04)
Newton equations converged in 9 iterations!
No. of matmuls in get_density: 112
>>> CPU Time used in SCF iteration is 15 minutes 23 seconds
>>> wall Time used in SCF iteration is 30 minutes 47 seconds
** Get Fock matrix number 28
The Coulomb energy contribution 9462.03449277721
The Exchange energy contribution 89.3993476400168
The Fock energy contribution -9372.63514513723
KS electrons/energy: 429.99993724308104 -282.63039336846259 rel.err:-0.15E-06
0.17425 (xnorm) 0.00042 0.00308 0.10 0.5311 0.8446 6 27 %%%
Trust radius based on max norm!
% trust-radius ok, h = 0.174254976000000
28 -2811.1601825643 -0.00000175082 0.00 0.00000 0.10 1.18E-03 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 118969 sparsity: 99.953 %
Matrix AO F has nnz= 114077 sparsity: 95.843 %
Matrix OAO D has nnz= 118909 sparsity: 99.903 %
Matrix OAO F has nnz= 118395 sparsity: 99.471 %
** Get new density
OAO gradnorm 1.182376269905561E-003
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.250118 au
-E(HOMO): -0.267797 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.017679 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0004371841 (mu = 0.00, xmax = 0.167579E-03, xnorm = 0.119081E-02, THR = 0.118238E-04)
Error of red space iteration 2: 0.0002983727 (mu = 0.00, xmax = 0.230163E-03, xnorm = 0.148194E-02, THR = 0.118238E-04)
Error of red space iteration 3: 0.0002494522 (mu = 0.00, xmax = 0.234280E-03, xnorm = 0.176758E-02, THR = 0.118238E-04)
Error of red space iteration 4: 0.0002251976 (mu = 0.00, xmax = 0.334473E-03, xnorm = 0.231692E-02, THR = 0.118238E-04)
Error went down by 24.52%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0002175429 (mu = -0.10, xmax = 0.484726E-03, xnorm = 0.317587E-02, THR = 0.118238E-04)
Error of red space iteration 6: 0.0000671915 (mu = -0.10, xmax = 0.390141E-03, xnorm = 0.260312E-02, THR = 0.118238E-04)
Error of red space iteration 7: 0.0000328308 (mu = -0.10, xmax = 0.366742E-03, xnorm = 0.245539E-02, THR = 0.118238E-04)
Error went down by 84.91%
Error of red space iteration 8: 0.0000162683 (mu = -0.10, xmax = 0.362558E-03, xnorm = 0.242045E-02, THR = 0.118238E-04)
Error of red space iteration 9: 0.0000098981 (mu = -0.10, xmax = 0.359407E-03, xnorm = 0.239248E-02, THR = 0.118238E-04)
Newton equations converged in 9 iterations!
No. of matmuls in get_density: 111
>>> CPU Time used in SCF iteration is 15 minutes 22 seconds
>>> wall Time used in SCF iteration is 30 minutes 45 seconds
** Get Fock matrix number 29
The Coulomb energy contribution 9462.04513891732
The Exchange energy contribution 89.3992059326737
The Fock energy contribution -9372.64593298467
KS electrons/energy: 429.99993723516417 -282.63018635857975 rel.err:-0.15E-06
0.17425 (xnorm) 0.00036 0.00239 0.10 0.7874 0.9395 6 28 %%%
Trust radius based on max norm!
% Expand trust-radius by a factor 1.20000000000000 h(old), h(new):
0.174254976000000 0.209105971200000
29 -2811.1601842967 -0.00000173241 0.00 0.00000 0.10 5.76E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 118967 sparsity: 99.951 %
Matrix AO F has nnz= 114062 sparsity: 95.831 %
Matrix OAO D has nnz= 118907 sparsity: 99.901 %
Matrix OAO F has nnz= 118391 sparsity: 99.467 %
** Get new density
OAO gradnorm 5.761390999715228E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.250099 au
-E(HOMO): -0.268094 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.017995 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0002683056 (mu = 0.00, xmax = 0.134255E-03, xnorm = 0.656325E-03, THR = 0.576139E-06)
Error of red space iteration 2: 0.0001966697 (mu = 0.00, xmax = 0.152746E-03, xnorm = 0.879564E-03, THR = 0.576139E-06)
Error of red space iteration 3: 0.0001740205 (mu = 0.00, xmax = 0.169149E-03, xnorm = 0.120770E-02, THR = 0.576139E-06)
Error of red space iteration 4: 0.0001267988 (mu = 0.00, xmax = 0.397220E-03, xnorm = 0.274856E-02, THR = 0.576139E-06)
Error went down by 35.53%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0005949800 (mu = -0.10, xmax = 0.832419E-03, xnorm = 0.565517E-02, THR = 0.576139E-06)
Error of red space iteration 6: 0.0000544421 (mu = -0.10, xmax = 0.195306E-03, xnorm = 0.138764E-02, THR = 0.576139E-06)
Error of red space iteration 7: 0.0000178803 (mu = -0.10, xmax = 0.220800E-03, xnorm = 0.155635E-02, THR = 0.576139E-06)
Error went down by 96.99%
Error of red space iteration 8: 0.0000087205 (mu = -0.10, xmax = 0.225651E-03, xnorm = 0.158057E-02, THR = 0.576139E-06)
Error of red space iteration 9: 0.0000060611 (mu = -0.10, xmax = 0.227231E-03, xnorm = 0.158632E-02, THR = 0.576139E-06)
Error of red space iteration 10: 0.0000038106 (mu = -0.10, xmax = 0.228527E-03, xnorm = 0.159063E-02, THR = 0.576139E-06)
Error went down by 56.30%
Error of red space iteration 11: 0.0000022797 (mu = -0.10, xmax = 0.229866E-03, xnorm = 0.159546E-02, THR = 0.576139E-06)
Error of red space iteration 12: 0.0000011803 (mu = -0.10, xmax = 0.230625E-03, xnorm = 0.159867E-02, THR = 0.576139E-06)
Error of red space iteration 13: 0.0000006462 (mu = -0.10, xmax = 0.230908E-03, xnorm = 0.160030E-02, THR = 0.576139E-06)
Error went down by 71.65%
Error of red space iteration 14: 0.0000003674 (mu = -0.10, xmax = 0.230925E-03, xnorm = 0.160086E-02, THR = 0.576139E-06)
Newton equations converged in 14 iterations!
No. of matmuls in get_density: 161
>>> CPU Time used in SCF iteration is 15 minutes 14 seconds
>>> wall Time used in SCF iteration is 30 minutes 29 seconds
** Get Fock matrix number 30
The Coulomb energy contribution 9462.04059818592
The Exchange energy contribution 89.3992474550296
The Fock energy contribution -9372.64135073088
KS electrons/energy: 429.99993724085817 -282.63028517072814 rel.err:-0.15E-06
0.20911 (xnorm) 0.00023 0.00160 0.10 0.7660 0.9412 6 29 %%%
Trust radius based on max norm!
% Expand trust-radius by a factor 1.20000000000000 h(old), h(new):
0.209105971200000 0.250927165440000
30 -2811.1601849125 -0.00000061580 0.00 0.00000 0.10 4.47E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 118969 sparsity: 99.953 %
Matrix AO F has nnz= 114061 sparsity: 95.829 %
Matrix OAO D has nnz= 118909 sparsity: 99.903 %
Matrix OAO F has nnz= 118391 sparsity: 99.467 %
** Get new density
OAO gradnorm 4.469094577449816E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.250094 au
-E(HOMO): -0.268080 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.017986 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0001908507 (mu = 0.00, xmax = 0.990189E-04, xnorm = 0.547452E-03, THR = 0.446909E-06)
Error of red space iteration 2: 0.0001499828 (mu = 0.00, xmax = 0.122539E-03, xnorm = 0.700479E-03, THR = 0.446909E-06)
Error of red space iteration 3: 0.0001288844 (mu = 0.00, xmax = 0.119351E-03, xnorm = 0.891965E-03, THR = 0.446909E-06)
Error of red space iteration 4: 0.0001114268 (mu = 0.00, xmax = 0.212604E-03, xnorm = 0.147224E-02, THR = 0.446909E-06)
Error went down by 25.71%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0002752258 (mu = -0.10, xmax = 0.444395E-03, xnorm = 0.296788E-02, THR = 0.446909E-06)
Error of red space iteration 6: 0.0000417797 (mu = -0.10, xmax = 0.194544E-03, xnorm = 0.133077E-02, THR = 0.446909E-06)
Error of red space iteration 7: 0.0000130261 (mu = -0.10, xmax = 0.173707E-03, xnorm = 0.119753E-02, THR = 0.446909E-06)
Error went down by 95.27%
Error of red space iteration 8: 0.0000043183 (mu = -0.10, xmax = 0.172381E-03, xnorm = 0.118616E-02, THR = 0.446909E-06)
Error of red space iteration 9: 0.0000033146 (mu = -0.10, xmax = 0.172995E-03, xnorm = 0.118788E-02, THR = 0.446909E-06)
Error of red space iteration 10: 0.0000021592 (mu = -0.10, xmax = 0.173883E-03, xnorm = 0.119052E-02, THR = 0.446909E-06)
Error went down by 50.00%
Error of red space iteration 11: 0.0000008726 (mu = -0.10, xmax = 0.174682E-03, xnorm = 0.119353E-02, THR = 0.446909E-06)
Error of red space iteration 12: 0.0000005642 (mu = -0.10, xmax = 0.174779E-03, xnorm = 0.119426E-02, THR = 0.446909E-06)
Error of red space iteration 13: 0.0000003209 (mu = -0.10, xmax = 0.174756E-03, xnorm = 0.119466E-02, THR = 0.446909E-06)
Newton equations converged in 13 iterations!
No. of matmuls in get_density: 151
>>> CPU Time used in SCF iteration is 15 minutes 21 seconds
>>> wall Time used in SCF iteration is 30 minutes 42 seconds
** Get Fock matrix number 31
The Coulomb energy contribution 9462.04383433904
The Exchange energy contribution 89.3992232905939
The Fock energy contribution -9372.64461104846
KS electrons/energy: 429.99993723912615 -282.63023078255384 rel.err:-0.15E-06
0.25093 (xnorm) 0.00017 0.00119 0.10 0.6895 0.9254 6 30 %%%
Trust radius based on max norm!
% trust-radius ok, h = 0.250927165440000
31 -2811.1601852417 -0.00000032921 0.00 0.00000 0.10 3.65E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 118975 sparsity: 99.958 %
Matrix AO F has nnz= 114062 sparsity: 95.831 %
Matrix OAO D has nnz= 118911 sparsity: 99.904 %
Matrix OAO F has nnz= 118393 sparsity: 99.469 %
** Get new density
OAO gradnorm 3.653437725639748E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.250074 au
-E(HOMO): -0.268074 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.017999 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0001676048 (mu = 0.00, xmax = 0.504890E-04, xnorm = 0.368232E-03, THR = 0.365344E-06)
Error of red space iteration 2: 0.0001113855 (mu = 0.00, xmax = 0.714039E-04, xnorm = 0.486089E-03, THR = 0.365344E-06)
Error of red space iteration 3: 0.0000978635 (mu = 0.00, xmax = 0.928055E-04, xnorm = 0.623883E-03, THR = 0.365344E-06)
Error of red space iteration 4: 0.0000887801 (mu = 0.00, xmax = 0.140665E-03, xnorm = 0.901990E-03, THR = 0.365344E-06)
Error went down by 20.29%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0001396007 (mu = -0.10, xmax = 0.260832E-03, xnorm = 0.163973E-02, THR = 0.365344E-06)
Error of red space iteration 6: 0.0000324450 (mu = -0.10, xmax = 0.161374E-03, xnorm = 0.102314E-02, THR = 0.365344E-06)
Error of red space iteration 7: 0.0000119659 (mu = -0.10, xmax = 0.141930E-03, xnorm = 0.903420E-03, THR = 0.365344E-06)
Error went down by 91.43%
Error of red space iteration 8: 0.0000035376 (mu = -0.10, xmax = 0.140223E-03, xnorm = 0.889465E-03, THR = 0.365344E-06)
Error of red space iteration 9: 0.0000024875 (mu = -0.10, xmax = 0.140206E-03, xnorm = 0.885614E-03, THR = 0.365344E-06)
Error of red space iteration 10: 0.0000014746 (mu = -0.10, xmax = 0.140246E-03, xnorm = 0.883058E-03, THR = 0.365344E-06)
Error went down by 58.32%
Error of red space iteration 11: 0.0000007146 (mu = -0.10, xmax = 0.140273E-03, xnorm = 0.880753E-03, THR = 0.365344E-06)
Error of red space iteration 12: 0.0000003851 (mu = -0.10, xmax = 0.140260E-03, xnorm = 0.879556E-03, THR = 0.365344E-06)
Error of red space iteration 13: 0.0000002471 (mu = -0.10, xmax = 0.140229E-03, xnorm = 0.878940E-03, THR = 0.365344E-06)
Newton equations converged in 13 iterations!
No. of matmuls in get_density: 151
>>> CPU Time used in SCF iteration is 15 minutes 20 seconds
>>> wall Time used in SCF iteration is 30 minutes 41 seconds
** Get Fock matrix number 32
The Coulomb energy contribution 9462.04535018553
The Exchange energy contribution 89.3992122611947
The Fock energy contribution -9372.64613792435
KS electrons/energy: 429.99993724122760 -282.63022793553614 rel.err:-0.15E-06
0.25093 (xnorm) 0.00014 0.00088 0.10 0.8627 0.9685 6 31 %%%
Trust radius based on max norm!
% Expand trust-radius by a factor 1.20000000000000 h(old), h(new):
0.250927165440000 0.301112598528000
32 -2811.1601854645 -0.00000022281 0.00 0.00000 0.10 1.61E-04 ###
SCF converged in 32 iterations
>>> CPU Time used in **ITER is 8 hours 10 minutes 1 second
>>> wall Time used in **ITER is 16 hours 20 minutes 29 seconds
Total no. of matmuls in SCF optimization: 4942
Postponing calculation of HOMO-LUMO gap to response part...
********************************************************
it dE(HF) exit RHshift RHinfo
********************************************************
1 0.00000000000 0.0000 0.0000 0.0000000
2 -0.00862734205 0.0000 0.2745 0.0000000
3 -0.66086928444 0.0000 0.0170 0.0000000
4 -0.14239986672 0.0000 0.0152 0.0000000
5 -0.03150835692 0.0000 0.0566 0.0000000
6 -0.00566664617 0.0000 0.0134 0.0000000
7 -0.00191522572 0.0000 0.0309 0.0000000
8 -0.00029461781 0.0000 0.0749 0.0000000
9 -0.00015463000 0.0000 0.1834 0.0000000
10 -0.00005151566 0.0000 0.1112 0.0000000
11 -0.00007935808 0.0000 0.1044 0.0000000
12 -0.00012239025 0.0000 0.0879 0.0000000
13 -0.00016802085 0.0000 0.0934 0.0000000
14 -0.00026500473 0.0000 0.2000 0.0000000
15 -0.00034215982 0.0000 0.1000 0.0000000
16 -0.00030062769 0.0000 0.2000 0.0000000
17 -0.00043772980 0.0000 0.1000 0.0000000
18 -0.00038795769 0.0000 0.1000 0.0000000
19 -0.00035688726 0.0000 0.1000 0.0000000
20 -0.00017204773 0.0000 0.1000 0.0000000
21 -0.00020612508 0.0000 0.1000 0.0000000
22 -0.00003891358 0.0000 0.1000 0.0000000
23 -0.00007792934 0.0000 0.1000 0.0000000
24 -0.00002991162 0.0000 0.1000 0.0000000
25 -0.00001749962 0.0000 0.1000 0.0000000
26 -0.00000898318 0.0000 0.1000 0.0000000
27 -0.00000504461 0.0000 0.1000 0.0000000
28 -0.00000175082 0.0000 0.1000 0.0000000
29 -0.00000173241 0.0000 0.1000 0.0000000
30 -0.00000061580 0.0000 0.1000 0.0000000
31 -0.00000032921 0.0000 0.1000 0.0000000
32 -0.00000022281 0.0000 0.1000 0.0000000
======================================================================
LINSCF ITERATIONS:
It.nr. Energy OAO Gradient norm
======================================================================
1 -2810.30567673706309506088 0.107361226964031D+01
2 -2810.31430407910875146626 0.124951281028752D+01
3 -2810.97517336354576400481 0.504429589952053D+00
4 -2811.11757323026859012316 0.225212495726062D+00
5 -2811.14908158718935737852 0.113429418080689D+00
6 -2811.15474823335989640327 0.594068969483076D-01
7 -2811.15666345908221046557 0.240752477417320D-01
8 -2811.15695807688871354912 0.157697648843537D-01
9 -2811.15711270689280354418 0.752429151857374D-02
10 -2811.15716422255081852200 0.745599422867053D-02
11 -2811.15724358063334875624 0.762509008681548D-02
12 -2811.15736597088471171446 0.105003479314840D-01
13 -2811.15753399173809157219 0.162909133813886D-01
14 -2811.15779899646759076859 0.897168295641886D-02
15 -2811.15814115628518266021 0.130184450536730D-01
16 -2811.15844178397856012452 0.785610302668704D-02
17 -2811.15887951377681019949 0.109715154227468D-01
18 -2811.15926747146522757248 0.139020127877048D-01
19 -2811.15962435872825153638 0.112877209426114D-01
20 -2811.15979640645400650101 0.128636879059226D-01
21 -2811.16000253153879384627 0.636286012688397D-02
22 -2811.16004144511498452630 0.949295810370725D-02
23 -2811.16011937445409785141 0.525401104884160D-02
24 -2811.16014928607864931109 0.424860736036676D-02
25 -2811.16016678569621944916 0.296805236314924D-02
26 -2811.16017576887452378287 0.205055543623330D-02
27 -2811.16018081348192936275 0.117704223288046D-02
28 -2811.16018256430606925278 0.118237626990556D-02
29 -2811.16018429671930789482 0.576139099971523D-03
30 -2811.16018491251497835037 0.446909457744982D-03
31 -2811.16018524172295656172 0.365343772563975D-03
32 -2811.16018546452960436000 0.161305155097515D-03
SCF converged !!!!
>>> Final results from LSDALTON <<<
Final DFT energy: -2811.160185464530
Nuclear repulsion: 8193.024787249224
Electronic energy: -11004.184972713752
Level 2 minimization done! Starting Level 3 minimization...
Level 3 is the final level of the TRILEVEL algorithm
and is the standard calculation using the TRILEVEL starting guess
obtained from Level 2.
Number of electrons in molecule = 430
Number of occ. orb. in molecule = 215
Number of virt. orb. in molecule = 1238
OCCUPIED: (Orbital index, MOS) = 143 14.1476109687594
VIRTUAL : (Orbital index, MOS) = 253 17.8758924880344
Preparing to do S^1/2 decomposition...
Matrix S has nnz= 1622519 sparsity: 76.853 %
Matrix AO D has nnz= 118971 sparsity: 5.635 %
Relative convergence threshold for solver: 1.000000000000000E-002
SCF Convergence criteria for gradient norm: 2.073644135332772E-005
The Coulomb energy contribution 9448.39927188124
The Exchange energy contribution -93.4060043126565
The Fock energy contribution -9354.99326756859
Total Number of grid points: 1345320
Max allocated memory, Grid 64.707 MB
KS electrons/energy: 429.99992478933279 -282.35267252051193 rel.err:-0.17E-06
Iteration 0 energy: -2833.40002236236
The Coulomb energy contribution 9587.45581014981
The Coulomb energy contribution 9462.04535018838
The Exchange energy contribution -92.3627130334013
The Exchange energy contribution -89.3992122540708
The Fock energy contribution -9495.09309712220
The Fock energy contribution -9372.64613793439
KS electrons/energy: 429.99997970067830 -291.29054861476305 rel.err:-0.47E-07
KS electrons/energy: 429.99993624917022 -282.63022789406750 rel.err:-0.15E-06
**************************************************************************************###
it E(HF) dE(HF) exit alpha RHshift OAO gradient ###
****************************************************************** ********************###
Atoms -2815.8976057549 0.00000000000 0.00 0.00000 0.00 1.78E+00 ###
***********************************************************************************************%%%
Trust Radius Max element Norm RHshift Ratio Dpar/Dtot Ndens(FIFO) SCF it %%%
***********************************************************************************************%%%
**************************************************************************************###
it E(HF) dE(HF) exit alpha RHshift OAO gradient ###
****************************************************************** ********************###
1 -2811.1601854130 0.00000000000 0.00 0.00000 0.00 3.36E+00 ###
***********************************************************************************************%%%
Trust Radius Max element Norm RHshift Ratio Dpar/Dtot Ndens(FIFO) SCF it %%%
***********************************************************************************************%%%
Matrix AO D has nnz= 2109911 sparsity: 99.939 %
Matrix AO F has nnz= 2050512 sparsity: 97.125 %
Matrix OAO D has nnz= 2110831 sparsity: 99.982 %
Matrix OAO F has nnz= 2111181 sparsity: 99.999 %
Matrix AO D has nnz= 118971 sparsity: 5.635 %
Matrix AO F has nnz= 2080175 sparsity: 98.530 %
Matrix OAO D has nnz= 2110923 sparsity: 99.986 %
Matrix OAO F has nnz= 2111181 sparsity: 99.999 %
OAO gradnorm 3.35774743012622
Number of densities in queue: 1
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.261603 au
-E(HOMO): -0.268135 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.006532 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 9.4142281611 (mu = 0.00, xmax = 0.100273E+00, xnorm = 0.299165E+01, THR = 0.335775E-01)
Error of red space iteration 2: 7.4324363620 (mu = 0.00, xmax = 0.759419E-01, xnorm = 0.240428E+01, THR = 0.335775E-01)
Error of red space iteration 3: 3.2353992800 (mu = 0.00, xmax = 0.951371E-01, xnorm = 0.233905E+01, THR = 0.335775E-01)
Error of red space iteration 4: 1.1158202219 (mu = 0.00, xmax = 0.115803E+00, xnorm = 0.232012E+01, THR = 0.335775E-01)
Error went down by 84.99%
Error of red space iteration 5: 0.4388627629 (mu = 0.00, xmax = 0.136749E+00, xnorm = 0.232049E+01, THR = 0.335775E-01)
Error of red space iteration 6: 0.2541021718 (mu = 0.00, xmax = 0.158047E+00, xnorm = 0.233067E+01, THR = 0.335775E-01)
Error of red space iteration 7: 0.1476703423 (mu = 0.00, xmax = 0.180422E+00, xnorm = 0.234275E+01, THR = 0.335775E-01)
Error went down by 66.35%
Error of red space iteration 8: 0.0672569366 (mu = 0.00, xmax = 0.207692E+00, xnorm = 0.235694E+01, THR = 0.335775E-01)
Error of red space iteration 9: 0.0541081448 (mu = 0.00, xmax = 0.239181E+00, xnorm = 0.237251E+01, THR = 0.335775E-01)
Error of red space iteration 10: 0.0425788756 (mu = 0.00, xmax = 0.270906E+00, xnorm = 0.238742E+01, THR = 0.335775E-01)
Error went down by 36.69%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.500000000000000
Error of red space iteration 11: 0.5486327119 (mu = -0.50, xmax = 0.133936E+00, xnorm = 0.178062E+01, THR = 0.335775E-01)
Error of red space iteration 12: 0.2870412333 (mu = -0.50, xmax = 0.844939E-01, xnorm = 0.162014E+01, THR = 0.335775E-01)
Error of red space iteration 13: 0.2962705322 (mu = -0.50, xmax = 0.449360E-01, xnorm = 0.156760E+01, THR = 0.335775E-01)
Error went down by 46.00%
Residual is not going down, increase level shift
Current level shift is -0.500000000000000
New level shift set to: -1.00000000000000
Error of red space iteration 14: 0.2883026995 (mu = -1.00, xmax = 0.331014E-01, xnorm = 0.126732E+01, THR = 0.335775E-01)
Error of red space iteration 15: 0.2510952339 (mu = -1.00, xmax = 0.316633E-01, xnorm = 0.122504E+01, THR = 0.335775E-01)
Error of red space iteration 16: 0.1905052453 (mu = -1.00, xmax = 0.309297E-01, xnorm = 0.121307E+01, THR = 0.335775E-01)
Error went down by 33.92%
Residual is not going down, increase level shift
Current level shift is -1.00000000000000
New level shift set to: -2.00000000000000
Error of red space iteration 17: 0.3531897546 (mu = -2.00, xmax = 0.235925E-01, xnorm = 0.889562E+00, THR = 0.335775E-01)
Error of red space iteration 18: 0.2460858010 (mu = -2.00, xmax = 0.225527E-01, xnorm = 0.861330E+00, THR = 0.335775E-01)
Error of red space iteration 19: 0.1268872766 (mu = -2.00, xmax = 0.220962E-01, xnorm = 0.854905E+00, THR = 0.335775E-01)
Error went down by 64.07%
Error of red space iteration 20: 0.0121396660 (mu = -2.00, xmax = 0.219542E-01, xnorm = 0.853163E+00, THR = 0.335775E-01)
Newton equations converged in 20 iterations!
No. of matmuls in get_density: 226
** Get Fock matrix number 2
The Coulomb energy contribution 9491.15125174193
The Exchange energy contribution -90.0510188533587
The Fock energy contribution -9401.10023288996
KS electrons/energy: 429.99994487202946 -284.45475975829368 rel.err:-0.13E-06
0.60000 (xnorm) 0.02195 0.85316 2.00 0.9792 0.8243 1 1 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
2 -2815.2081842958 -4.04799888288 0.00 0.00000 2.00 1.66E+00 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2108729 sparsity: 99.883 %
Matrix AO F has nnz= 2081927 sparsity: 98.613 %
Matrix OAO D has nnz= 2110967 sparsity: 99.989 %
Matrix OAO F has nnz= 2111187 sparsity: 99.999 %
** Get new density
OAO gradnorm 1.66193261903629
Number of densities in queue: 2
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.207429 au
-E(HOMO): -0.247292 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.039863 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 1.2564635603 (mu = 0.00, xmax = 0.874510E-01, xnorm = 0.146066E+01, THR = 0.166193E-01)
Error of red space iteration 2: 1.1874457835 (mu = 0.00, xmax = 0.801020E-01, xnorm = 0.140415E+01, THR = 0.166193E-01)
Error of red space iteration 3: 0.8329204728 (mu = 0.00, xmax = 0.867327E-01, xnorm = 0.141773E+01, THR = 0.166193E-01)
Error of red space iteration 4: 0.2933693372 (mu = 0.00, xmax = 0.925318E-01, xnorm = 0.143051E+01, THR = 0.166193E-01)
Error went down by 75.29%
Error of red space iteration 5: 0.1292986619 (mu = 0.00, xmax = 0.974871E-01, xnorm = 0.144344E+01, THR = 0.166193E-01)
Error of red space iteration 6: 0.1020478201 (mu = 0.00, xmax = 0.101014E+00, xnorm = 0.145403E+01, THR = 0.166193E-01)
Error of red space iteration 7: 0.0447349165 (mu = 0.00, xmax = 0.103619E+00, xnorm = 0.146195E+01, THR = 0.166193E-01)
Error went down by 65.40%
Error of red space iteration 8: 0.0288183319 (mu = 0.00, xmax = 0.106155E+00, xnorm = 0.146935E+01, THR = 0.166193E-01)
Error of red space iteration 9: 0.0225188659 (mu = 0.00, xmax = 0.108975E+00, xnorm = 0.147418E+01, THR = 0.166193E-01)
Error of red space iteration 10: 0.0143953337 (mu = 0.00, xmax = 0.114844E+00, xnorm = 0.147713E+01, THR = 0.166193E-01)
Newton equations converged in 10 iterations!
No. of matmuls in get_density: 127
>>> CPU Time used in SCF iteration is 35 minutes 21 seconds
>>> wall Time used in SCF iteration is 1 hour 10 minutes 43 seconds
** Get Fock matrix number 3
The Coulomb energy contribution 9509.91110318656
The Exchange energy contribution -90.9629991499892
The Fock energy contribution -9418.94810403956
KS electrons/energy: 429.99994536242025 -286.74414768182260 rel.err:-0.13E-06
0.60000 (xnorm) 0.11484 1.47713 0.00 0.9874 0.8433 2 2 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
3 -2817.1815530505 -1.97336875469 0.00 0.00000 0.00 6.20E-01 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110361 sparsity: 99.960 %
Matrix AO F has nnz= 2084997 sparsity: 98.758 %
Matrix OAO D has nnz= 2111013 sparsity: 99.991 %
Matrix OAO F has nnz= 2111181 sparsity: 99.999 %
** Get new density
OAO gradnorm 0.620134983333183
Number of densities in queue: 3
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.189985 au
-E(HOMO): -0.150816 au
-------------------------------------
HOMO-LUMO Gap (by diag.): -0.039169 au
First mu: -4.308598165752620E-002
Error of red space iteration 1: 0.8703379767 (mu = -0.04, xmax = 0.533843E-01, xnorm = 0.467853E+00, THR = 0.620135E-02)
Error of red space iteration 2: 1.3513974614 (mu = -0.04, xmax = 0.620829E-01, xnorm = 0.474500E+00, THR = 0.620135E-02)
Error of red space iteration 3: 0.1615514904 (mu = -0.04, xmax = 0.682054E-01, xnorm = 0.477221E+00, THR = 0.620135E-02)
Error of red space iteration 4: 0.1295068208 (mu = -0.04, xmax = 0.754627E-01, xnorm = 0.487253E+00, THR = 0.620135E-02)
Error went down by 90.42%
Error of red space iteration 5: 0.0819535234 (mu = -0.04, xmax = 0.811211E-01, xnorm = 0.493925E+00, THR = 0.620135E-02)
Error of red space iteration 6: 0.0360914496 (mu = -0.04, xmax = 0.866087E-01, xnorm = 0.500364E+00, THR = 0.620135E-02)
Error of red space iteration 7: 0.0323885361 (mu = -0.04, xmax = 0.912094E-01, xnorm = 0.506283E+00, THR = 0.620135E-02)
Error went down by 60.48%
Error of red space iteration 8: 0.0188316301 (mu = -0.04, xmax = 0.948235E-01, xnorm = 0.511255E+00, THR = 0.620135E-02)
Error of red space iteration 9: 0.0110160940 (mu = -0.04, xmax = 0.978511E-01, xnorm = 0.515976E+00, THR = 0.620135E-02)
Error of red space iteration 10: 0.0105242796 (mu = -0.04, xmax = 0.993238E-01, xnorm = 0.519462E+00, THR = 0.620135E-02)
Error went down by 44.11%
Residual is not going down, increase level shift
Current level shift is -4.308598165752620E-002
New level shift set to: -8.617196331505241E-002
Error of red space iteration 11: 0.0166199518 (mu = -0.09, xmax = 0.921490E-01, xnorm = 0.497744E+00, THR = 0.620135E-02)
Error of red space iteration 12: 0.0103422524 (mu = -0.09, xmax = 0.902406E-01, xnorm = 0.495046E+00, THR = 0.620135E-02)
Error of red space iteration 13: 0.0128746066 (mu = -0.09, xmax = 0.870832E-01, xnorm = 0.489644E+00, THR = 0.620135E-02)
Error went down by 22.54%
Residual is not going down, increase level shift
Current level shift is -8.617196331505241E-002
New level shift set to: -0.172343926630105
Error of red space iteration 14: 0.0323198418 (mu = -0.17, xmax = 0.749700E-01, xnorm = 0.449552E+00, THR = 0.620135E-02)
Error of red space iteration 15: 0.0228275371 (mu = -0.17, xmax = 0.720537E-01, xnorm = 0.444700E+00, THR = 0.620135E-02)
Error of red space iteration 16: 0.0266054130 (mu = -0.17, xmax = 0.678049E-01, xnorm = 0.436626E+00, THR = 0.620135E-02)
Error went down by 17.68%
Residual is not going down, increase level shift
Current level shift is -0.172343926630105
New level shift set to: -0.344687853260210
Error of red space iteration 17: 0.0674765565 (mu = -0.34, xmax = 0.547163E-01, xnorm = 0.382799E+00, THR = 0.620135E-02)
Error of red space iteration 18: 0.0681289645 (mu = -0.34, xmax = 0.511022E-01, xnorm = 0.377585E+00, THR = 0.620135E-02)
Error of red space iteration 19: 0.0544114206 (mu = -0.34, xmax = 0.475629E-01, xnorm = 0.371351E+00, THR = 0.620135E-02)
Error went down by 19.36%
Residual is not going down, increase level shift
Current level shift is -0.344687853260210
New level shift set to: -0.689375706520419
Error of red space iteration 20: 2.8947561432 (mu = -0.69, xmax = 0.848437E-01, xnorm = 0.522628E+00, THR = 0.620135E-02)
Error of red space iteration 21: 0.0844632263 (mu = -0.69, xmax = 0.299797E-01, xnorm = 0.298117E+00, THR = 0.620135E-02)
Error of red space iteration 22: 0.1022906661 (mu = -0.69, xmax = 0.287985E-01, xnorm = 0.297133E+00, THR = 0.620135E-02)
Error went down by 96.47%
Error of red space iteration 23: 0.0189254321 (mu = -0.69, xmax = 0.283557E-01, xnorm = 0.295513E+00, THR = 0.620135E-02)
Error of red space iteration 24: 0.0073376757 (mu = -0.69, xmax = 0.279554E-01, xnorm = 0.294040E+00, THR = 0.620135E-02)
Error of red space iteration 25: 0.0035032000 (mu = -0.69, xmax = 0.278546E-01, xnorm = 0.293823E+00, THR = 0.620135E-02)
Newton equations converged in 25 iterations!
No. of matmuls in get_density: 277
>>> CPU Time used in SCF iteration is 39 minutes 41 seconds
>>> wall Time used in SCF iteration is 1 hour 19 minutes 23 seconds
** Get Fock matrix number 4
The Coulomb energy contribution 9524.09086213798
The Exchange energy contribution -91.0875857541602
The Fock energy contribution -9433.00327638910
KS electrons/energy: 429.99994955937177 -287.22087091767628 rel.err:-0.12E-06
0.60000 (xnorm) 0.02785 0.29382 0.69 0.8090 0.7243 3 3 %%%
Trust radius based on max norm!
% Too large difference between trust-radius and actual step. Reduce trust-radiu
s
% h(old), h(new): 0.600000000000000 0.420000000000000
4 -2817.3664472783 -0.18489422775 0.00 0.00000 0.69 1.86E-01 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110427 sparsity: 99.963 %
Matrix AO F has nnz= 2084643 sparsity: 98.742 %
Matrix OAO D has nnz= 2111017 sparsity: 99.991 %
Matrix OAO F has nnz= 2111175 sparsity: 99.998 %
** Get new density
OAO gradnorm 0.186242846457650
Number of densities in queue: 4
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.155343 au
-E(HOMO): -0.181525 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.026183 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.2748945159 (mu = 0.00, xmax = 0.121232E-01, xnorm = 0.141936E+00, THR = 0.186243E-02)
Error of red space iteration 2: 0.4710790972 (mu = 0.00, xmax = 0.153608E-01, xnorm = 0.153435E+00, THR = 0.186243E-02)
Error of red space iteration 3: 0.0786424309 (mu = 0.00, xmax = 0.176848E-01, xnorm = 0.154439E+00, THR = 0.186243E-02)
Error of red space iteration 4: 0.0387598262 (mu = 0.00, xmax = 0.204869E-01, xnorm = 0.157919E+00, THR = 0.186243E-02)
Error went down by 91.77%
Error of red space iteration 5: 0.0326454678 (mu = 0.00, xmax = 0.232828E-01, xnorm = 0.162393E+00, THR = 0.186243E-02)
Error of red space iteration 6: 0.0136274146 (mu = 0.00, xmax = 0.272963E-01, xnorm = 0.168864E+00, THR = 0.186243E-02)
Error of red space iteration 7: 0.0108754073 (mu = 0.00, xmax = 0.316255E-01, xnorm = 0.174946E+00, THR = 0.186243E-02)
Error went down by 66.69%
Error of red space iteration 8: 0.0098496709 (mu = 0.00, xmax = 0.354362E-01, xnorm = 0.179642E+00, THR = 0.186243E-02)
Error of red space iteration 9: 0.0063804801 (mu = 0.00, xmax = 0.393635E-01, xnorm = 0.184087E+00, THR = 0.186243E-02)
Error of red space iteration 10: 0.0054945933 (mu = 0.00, xmax = 0.436042E-01, xnorm = 0.188609E+00, THR = 0.186243E-02)
Error went down by 44.22%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 11: 0.0165641260 (mu = -0.10, xmax = 0.385602E-01, xnorm = 0.171451E+00, THR = 0.186243E-02)
Error of red space iteration 12: 0.0108258468 (mu = -0.10, xmax = 0.358685E-01, xnorm = 0.165186E+00, THR = 0.186243E-02)
Error of red space iteration 13: 0.0158434271 (mu = -0.10, xmax = 0.309663E-01, xnorm = 0.155565E+00, THR = 0.186243E-02)
Error went down by 4.35%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 14: 0.1766258040 (mu = -0.20, xmax = 0.434315E-01, xnorm = 0.173846E+00, THR = 0.186243E-02)
Error of red space iteration 15: 0.0447280120 (mu = -0.20, xmax = 0.716228E-02, xnorm = 0.118938E+00, THR = 0.186243E-02)
Error of red space iteration 16: 0.0137438404 (mu = -0.20, xmax = 0.131375E-01, xnorm = 0.127563E+00, THR = 0.186243E-02)
Error went down by 92.22%
Error of red space iteration 17: 0.0056801203 (mu = -0.20, xmax = 0.137924E-01, xnorm = 0.128124E+00, THR = 0.186243E-02)
Error of red space iteration 18: 0.0052950207 (mu = -0.20, xmax = 0.142246E-01, xnorm = 0.128111E+00, THR = 0.186243E-02)
Error of red space iteration 19: 0.0013997587 (mu = -0.20, xmax = 0.144313E-01, xnorm = 0.128143E+00, THR = 0.186243E-02)
Newton equations converged in 19 iterations!
No. of matmuls in get_density: 216
>>> CPU Time used in SCF iteration is 38 minutes 46 seconds
>>> wall Time used in SCF iteration is 1 hour 17 minutes 35 seconds
** Get Fock matrix number 5
The Coulomb energy contribution 9530.22488723268
The Exchange energy contribution -91.2000923907799
The Fock energy contribution -9439.02479484853
KS electrons/energy: 429.99995304622382 -287.57510982844917 rel.err:-0.11E-06
0.42000 (xnorm) 0.01443 0.12814 0.20 0.7785 0.6893 4 4 %%%
Trust radius based on max norm!
% Too large difference between trust-radius and actual step. Reduce trust-radiu
s
% h(old), h(new): 0.420000000000000 0.294000000000000
5 -2817.3839915679 -0.01754428966 0.00 0.00000 0.20 8.68E-02 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110397 sparsity: 99.962 %
Matrix AO F has nnz= 2084565 sparsity: 98.738 %
Matrix OAO D has nnz= 2111015 sparsity: 99.991 %
Matrix OAO F has nnz= 2111187 sparsity: 99.999 %
** Get new density
OAO gradnorm 8.677599404276821E-002
Number of densities in queue: 5
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.140014 au
-E(HOMO): -0.163258 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.023244 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.1178225310 (mu = 0.00, xmax = 0.527241E-02, xnorm = 0.514054E-01, THR = 0.867760E-03)
Error of red space iteration 2: 0.1544830323 (mu = 0.00, xmax = 0.988347E-02, xnorm = 0.691170E-01, THR = 0.867760E-03)
Error of red space iteration 3: 0.0695168614 (mu = 0.00, xmax = 0.944054E-02, xnorm = 0.693884E-01, THR = 0.867760E-03)
Error of red space iteration 4: 0.0188444908 (mu = 0.00, xmax = 0.944717E-02, xnorm = 0.708821E-01, THR = 0.867760E-03)
Error went down by 87.80%
Error of red space iteration 5: 0.0089802402 (mu = 0.00, xmax = 0.104683E-01, xnorm = 0.759355E-01, THR = 0.867760E-03)
Error of red space iteration 6: 0.0084757231 (mu = 0.00, xmax = 0.123942E-01, xnorm = 0.808651E-01, THR = 0.867760E-03)
Error of red space iteration 7: 0.0076882704 (mu = 0.00, xmax = 0.145953E-01, xnorm = 0.844707E-01, THR = 0.867760E-03)
Error went down by 14.39%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 8: 0.0066761497 (mu = -0.10, xmax = 0.133308E-01, xnorm = 0.777963E-01, THR = 0.867760E-03)
Error of red space iteration 9: 0.0050734153 (mu = -0.10, xmax = 0.130889E-01, xnorm = 0.761457E-01, THR = 0.867760E-03)
Error of red space iteration 10: 0.0056520584 (mu = -0.10, xmax = 0.122774E-01, xnorm = 0.727640E-01, THR = 0.867760E-03)
Error went down by 15.34%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 11: 0.0072966185 (mu = -0.20, xmax = 0.100756E-01, xnorm = 0.655997E-01, THR = 0.867760E-03)
Error of red space iteration 12: 0.0072911739 (mu = -0.20, xmax = 0.883712E-02, xnorm = 0.632940E-01, THR = 0.867760E-03)
Error of red space iteration 13: 0.0071541720 (mu = -0.20, xmax = 0.754282E-02, xnorm = 0.598159E-01, THR = 0.867760E-03)
Error went down by 1.95%
Residual is not going down, increase level shift
Current level shift is -0.200000000000000
New level shift set to: -0.400000000000000
Error of red space iteration 14: 0.0102946054 (mu = -0.40, xmax = 0.592810E-02, xnorm = 0.512332E-01, THR = 0.867760E-03)
Error of red space iteration 15: 0.0117162374 (mu = -0.40, xmax = 0.589423E-02, xnorm = 0.496164E-01, THR = 0.867760E-03)
Error of red space iteration 16: 0.0079263876 (mu = -0.40, xmax = 0.560049E-02, xnorm = 0.476338E-01, THR = 0.867760E-03)
Error went down by 23.00%
Residual is not going down, increase level shift
Current level shift is -0.400000000000000
New level shift set to: -0.800000000000000
Error of red space iteration 17: 0.0104269136 (mu = -0.80, xmax = 0.391574E-02, xnorm = 0.376988E-01, THR = 0.867760E-03)
Error of red space iteration 18: 0.0091247317 (mu = -0.80, xmax = 0.393998E-02, xnorm = 0.368588E-01, THR = 0.867760E-03)
Error of red space iteration 19: 0.0062323623 (mu = -0.80, xmax = 0.375861E-02, xnorm = 0.356898E-01, THR = 0.867760E-03)
Error went down by 40.23%
Residual is not going down, increase level shift
Current level shift is -0.800000000000000
New level shift set to: -1.60000000000000
Error of red space iteration 20: 0.0099564553 (mu = -1.60, xmax = 0.235701E-02, xnorm = 0.257740E-01, THR = 0.867760E-03)
Error of red space iteration 21: 0.0057326265 (mu = -1.60, xmax = 0.242940E-02, xnorm = 0.256468E-01, THR = 0.867760E-03)
Error of red space iteration 22: 0.0034635197 (mu = -1.60, xmax = 0.235002E-02, xnorm = 0.250608E-01, THR = 0.867760E-03)
Error went down by 65.21%
Error of red space iteration 23: 0.0008441868 (mu = -1.60, xmax = 0.233495E-02, xnorm = 0.249614E-01, THR = 0.867760E-03)
Newton equations converged in 23 iterations!
No. of matmuls in get_density: 254
>>> CPU Time used in SCF iteration is 40 minutes 23 seconds
>>> wall Time used in SCF iteration is 1 hour 20 minutes 48 seconds
** Get Fock matrix number 6
The Coulomb energy contribution 9530.38839584658
The Exchange energy contribution -91.1997815653278
The Fock energy contribution -9439.18861428181
KS electrons/energy: 429.99995320567552 -287.57383933373438 rel.err:-0.11E-06
0.29400 (xnorm) 0.00233 0.02496 1.60 0.8755 0.6878 5 5 %%%
Trust radius based on max norm!
% Expand trust-radius by a factor 1.20000000000000 h(old), h(new):
0.294000000000000 0.352800000000000
6 -2817.3866232740 -0.00263170604 0.00 0.00000 1.60 2.89E-02 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110431 sparsity: 99.963 %
Matrix AO F has nnz= 2084495 sparsity: 98.735 %
Matrix OAO D has nnz= 2111021 sparsity: 99.991 %
Matrix OAO F has nnz= 2111191 sparsity: 99.999 %
** Get new density
OAO gradnorm 2.893842082363712E-002
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.140632 au
-E(HOMO): -0.166175 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.025543 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0683298182 (mu = 0.00, xmax = 0.555433E-02, xnorm = 0.325853E-01, THR = 0.289384E-03)
Error of red space iteration 2: 0.0575107651 (mu = 0.00, xmax = 0.631395E-02, xnorm = 0.379925E-01, THR = 0.289384E-03)
Error of red space iteration 3: 0.0217076787 (mu = 0.00, xmax = 0.803742E-02, xnorm = 0.427972E-01, THR = 0.289384E-03)
Error of red space iteration 4: 0.0097113617 (mu = 0.00, xmax = 0.102296E-01, xnorm = 0.478047E-01, THR = 0.289384E-03)
Error went down by 83.11%
Error of red space iteration 5: 0.0112186714 (mu = 0.00, xmax = 0.140455E-01, xnorm = 0.570225E-01, THR = 0.289384E-03)
Error of red space iteration 6: 0.0091099526 (mu = 0.00, xmax = 0.179747E-01, xnorm = 0.657540E-01, THR = 0.289384E-03)
Error of red space iteration 7: 0.0050720738 (mu = 0.00, xmax = 0.213520E-01, xnorm = 0.721303E-01, THR = 0.289384E-03)
Error went down by 54.79%
Error of red space iteration 8: 0.0047705552 (mu = 0.00, xmax = 0.261927E-01, xnorm = 0.802343E-01, THR = 0.289384E-03)
Error of red space iteration 9: 0.0048955898 (mu = 0.00, xmax = 0.310291E-01, xnorm = 0.878850E-01, THR = 0.289384E-03)
Error of red space iteration 10: 0.0032986884 (mu = 0.00, xmax = 0.360490E-01, xnorm = 0.955645E-01, THR = 0.289384E-03)
Error went down by 30.85%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 11: 0.0118124984 (mu = -0.10, xmax = 0.330584E-01, xnorm = 0.881519E-01, THR = 0.289384E-03)
Error of red space iteration 12: 0.0102599251 (mu = -0.10, xmax = 0.304884E-01, xnorm = 0.809732E-01, THR = 0.289384E-03)
Error of red space iteration 13: 0.0195767313 (mu = -0.10, xmax = 0.238725E-01, xnorm = 0.667999E-01, THR = 0.289384E-03)
Error went down by -65.73%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 14: 0.0808260314 (mu = -0.20, xmax = 0.310127E-01, xnorm = 0.832436E-01, THR = 0.289384E-03)
Error of red space iteration 15: 0.2796694664 (mu = -0.20, xmax = 0.155199E+00, xnorm = 0.370453E+00, THR = 0.289384E-03)
Error of red space iteration 16: 0.0181663006 (mu = -0.20, xmax = 0.730008E-02, xnorm = 0.361467E-01, THR = 0.289384E-03)
Error went down by 77.52%
Error of red space iteration 17: 0.0058062067 (mu = -0.20, xmax = 0.714273E-02, xnorm = 0.359785E-01, THR = 0.289384E-03)
Error of red space iteration 18: 0.0023644318 (mu = -0.20, xmax = 0.698437E-02, xnorm = 0.358602E-01, THR = 0.289384E-03)
Error of red space iteration 19: 0.0014100277 (mu = -0.20, xmax = 0.690771E-02, xnorm = 0.358771E-01, THR = 0.289384E-03)
Error went down by 75.72%
Error of red space iteration 20: 0.0010259606 (mu = -0.20, xmax = 0.688651E-02, xnorm = 0.359972E-01, THR = 0.289384E-03)
Error of red space iteration 21: 0.0006098673 (mu = -0.20, xmax = 0.686334E-02, xnorm = 0.361091E-01, THR = 0.289384E-03)
Error of red space iteration 22: 0.0002117091 (mu = -0.20, xmax = 0.683809E-02, xnorm = 0.361999E-01, THR = 0.289384E-03)
Newton equations converged in 22 iterations!
No. of matmuls in get_density: 245
>>> CPU Time used in SCF iteration is 39 minutes 51 seconds
>>> wall Time used in SCF iteration is 1 hour 19 minutes 44 seconds
** Get Fock matrix number 7
The Coulomb energy contribution 9530.56613046772
The Exchange energy contribution -91.2003934247123
The Fock energy contribution -9439.36573705470
KS electrons/energy: 429.99995371466781 -287.57646162476169 rel.err:-0.11E-06
0.35280 (xnorm) 0.00684 0.03620 0.20 0.8188 0.7351 6 6 %%%
Trust radius based on max norm!
% Expand trust-radius by a factor 1.20000000000000 h(old), h(new):
0.352800000000000 0.423360000000000
7 -2817.3874846176 -0.00086134364 0.00 0.00000 0.20 2.32E-02 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110397 sparsity: 99.962 %
Matrix AO F has nnz= 2083965 sparsity: 98.710 %
Matrix OAO D has nnz= 2110995 sparsity: 99.990 %
Matrix OAO F has nnz= 2111185 sparsity: 99.999 %
** Get new density
OAO gradnorm 2.316821999638462E-002
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141126 au
-E(HOMO): -0.164952 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.023826 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0240199277 (mu = 0.00, xmax = 0.387863E-02, xnorm = 0.180574E-01, THR = 0.231682E-03)
Error of red space iteration 2: 0.0273751572 (mu = 0.00, xmax = 0.466517E-02, xnorm = 0.245024E-01, THR = 0.231682E-03)
Error of red space iteration 3: 0.0194415669 (mu = 0.00, xmax = 0.585434E-02, xnorm = 0.266918E-01, THR = 0.231682E-03)
Error of red space iteration 4: 0.0085050049 (mu = 0.00, xmax = 0.688485E-02, xnorm = 0.294104E-01, THR = 0.231682E-03)
Error went down by 68.93%
Error of red space iteration 5: 0.0055512634 (mu = 0.00, xmax = 0.870913E-02, xnorm = 0.346427E-01, THR = 0.231682E-03)
Error of red space iteration 6: 0.0070451456 (mu = 0.00, xmax = 0.114209E-01, xnorm = 0.417638E-01, THR = 0.231682E-03)
Error of red space iteration 7: 0.0036566902 (mu = 0.00, xmax = 0.139939E-01, xnorm = 0.479979E-01, THR = 0.231682E-03)
Error went down by 34.13%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 8: 0.0053752812 (mu = -0.10, xmax = 0.127241E-01, xnorm = 0.454370E-01, THR = 0.231682E-03)
Error of red space iteration 9: 0.0057123292 (mu = -0.10, xmax = 0.122874E-01, xnorm = 0.430313E-01, THR = 0.231682E-03)
Error of red space iteration 10: 0.0079763814 (mu = -0.10, xmax = 0.108682E-01, xnorm = 0.386444E-01, THR = 0.231682E-03)
Error went down by -48.39%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 11: 0.0095195482 (mu = -0.20, xmax = 0.907960E-02, xnorm = 0.345787E-01, THR = 0.231682E-03)
Error of red space iteration 12: 0.0141899818 (mu = -0.20, xmax = 0.779558E-02, xnorm = 0.308380E-01, THR = 0.231682E-03)
Error of red space iteration 13: 0.0037933907 (mu = -0.20, xmax = 0.533969E-02, xnorm = 0.241633E-01, THR = 0.231682E-03)
Error went down by 60.15%
Error of red space iteration 14: 0.0016288605 (mu = -0.20, xmax = 0.474342E-02, xnorm = 0.228444E-01, THR = 0.231682E-03)
Error of red space iteration 15: 0.0014014045 (mu = -0.20, xmax = 0.457835E-02, xnorm = 0.225907E-01, THR = 0.231682E-03)
Error of red space iteration 16: 0.0006416202 (mu = -0.20, xmax = 0.450477E-02, xnorm = 0.225270E-01, THR = 0.231682E-03)
Error went down by 60.61%
Error of red space iteration 17: 0.0003182724 (mu = -0.20, xmax = 0.446048E-02, xnorm = 0.225137E-01, THR = 0.231682E-03)
Error of red space iteration 18: 0.0002116627 (mu = -0.20, xmax = 0.442994E-02, xnorm = 0.225115E-01, THR = 0.231682E-03)
Newton equations converged in 18 iterations!
No. of matmuls in get_density: 205
>>> CPU Time used in SCF iteration is 39 minutes 28 seconds
>>> wall Time used in SCF iteration is 1 hour 18 minutes 59 seconds
** Get Fock matrix number 8
The Coulomb energy contribution 9531.03038750387
The Exchange energy contribution -91.2065925743644
The Fock energy contribution -9439.82379492703
KS electrons/energy: 429.99995398564363 -287.59541936880612 rel.err:-0.11E-06
0.42336 (xnorm) 0.00443 0.02251 0.20 0.5040 0.6140 6 7 %%%
Trust radius based on max norm!
% trust-radius ok, h = 0.423360000000000
8 -2817.3877237492 -0.00023913161 0.00 0.00000 0.20 1.71E-02 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110409 sparsity: 99.962 %
Matrix AO F has nnz= 2083563 sparsity: 98.691 %
Matrix OAO D has nnz= 2111029 sparsity: 99.991 %
Matrix OAO F has nnz= 2111183 sparsity: 99.999 %
** Get new density
OAO gradnorm 1.707379082729035E-002
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.139538 au
-E(HOMO): -0.166115 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.026577 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0210811668 (mu = 0.00, xmax = 0.382071E-02, xnorm = 0.126480E-01, THR = 0.170738E-03)
Error of red space iteration 2: 0.0245533364 (mu = 0.00, xmax = 0.546189E-02, xnorm = 0.167895E-01, THR = 0.170738E-03)
Error of red space iteration 3: 0.0130451422 (mu = 0.00, xmax = 0.657105E-02, xnorm = 0.185592E-01, THR = 0.170738E-03)
Error of red space iteration 4: 0.0051491447 (mu = 0.00, xmax = 0.765207E-02, xnorm = 0.204719E-01, THR = 0.170738E-03)
Error went down by 79.03%
Error of red space iteration 5: 0.0041283002 (mu = 0.00, xmax = 0.984846E-02, xnorm = 0.248256E-01, THR = 0.170738E-03)
Error of red space iteration 6: 0.0047294803 (mu = 0.00, xmax = 0.136537E-01, xnorm = 0.324927E-01, THR = 0.170738E-03)
Error of red space iteration 7: 0.0035869636 (mu = 0.00, xmax = 0.187877E-01, xnorm = 0.427580E-01, THR = 0.170738E-03)
Error went down by 13.11%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 8: 0.0077748201 (mu = -0.10, xmax = 0.213509E-01, xnorm = 0.494215E-01, THR = 0.170738E-03)
Error of red space iteration 9: 0.0189181757 (mu = -0.10, xmax = 0.391886E-01, xnorm = 0.854909E-01, THR = 0.170738E-03)
Error of red space iteration 10: 0.0057217688 (mu = -0.10, xmax = 0.164990E-01, xnorm = 0.399798E-01, THR = 0.170738E-03)
Error went down by 26.41%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 11: 0.0341708865 (mu = -0.20, xmax = 0.145602E-01, xnorm = 0.323597E-01, THR = 0.170738E-03)
Error of red space iteration 12: 0.0085690655 (mu = -0.20, xmax = 0.643068E-02, xnorm = 0.193597E-01, THR = 0.170738E-03)
Error of red space iteration 13: 0.0049513353 (mu = -0.20, xmax = 0.497522E-02, xnorm = 0.162724E-01, THR = 0.170738E-03)
Error went down by 85.51%
Error of red space iteration 14: 0.0024205061 (mu = -0.20, xmax = 0.463293E-02, xnorm = 0.153813E-01, THR = 0.170738E-03)
Error of red space iteration 15: 0.0012040362 (mu = -0.20, xmax = 0.467931E-02, xnorm = 0.152373E-01, THR = 0.170738E-03)
Error of red space iteration 16: 0.0009162763 (mu = -0.20, xmax = 0.487325E-02, xnorm = 0.153535E-01, THR = 0.170738E-03)
Error went down by 62.15%
Error of red space iteration 17: 0.0006641376 (mu = -0.20, xmax = 0.507813E-02, xnorm = 0.155432E-01, THR = 0.170738E-03)
Error of red space iteration 18: 0.0003318937 (mu = -0.20, xmax = 0.521346E-02, xnorm = 0.157041E-01, THR = 0.170738E-03)
Error of red space iteration 19: 0.0001913976 (mu = -0.20, xmax = 0.528629E-02, xnorm = 0.158134E-01, THR = 0.170738E-03)
Error went down by 71.18%
Error of red space iteration 20: 0.0001196768 (mu = -0.20, xmax = 0.531538E-02, xnorm = 0.158676E-01, THR = 0.170738E-03)
Newton equations converged in 20 iterations!
No. of matmuls in get_density: 224
>>> CPU Time used in SCF iteration is 38 minutes 49 seconds
>>> wall Time used in SCF iteration is 1 hour 17 minutes 40 seconds
** Get Fock matrix number 9
The Coulomb energy contribution 9531.02035065323
The Exchange energy contribution -91.2094111269933
The Fock energy contribution -9439.81093954056
KS electrons/energy: 429.99995404429308 -287.60339361843211 rel.err:-0.11E-06
0.42336 (xnorm) 0.00532 0.01587 0.20 0.6923 0.7481 6 8 %%%
Trust radius based on max norm!
% trust-radius ok, h = 0.423360000000000
9 -2817.3878821448 -0.00015839558 0.00 0.00000 0.20 8.37E-03 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110389 sparsity: 99.961 %
Matrix AO F has nnz= 2083339 sparsity: 98.680 %
Matrix OAO D has nnz= 2111015 sparsity: 99.991 %
Matrix OAO F has nnz= 2111177 sparsity: 99.998 %
** Get new density
OAO gradnorm 8.366427734964795E-003
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.140254 au
-E(HOMO): -0.164999 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.024744 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0110198320 (mu = 0.00, xmax = 0.404973E-02, xnorm = 0.933037E-02, THR = 0.836643E-04)
Error of red space iteration 2: 0.0165777048 (mu = 0.00, xmax = 0.525136E-02, xnorm = 0.126358E-01, THR = 0.836643E-04)
Error of red space iteration 3: 0.0057913620 (mu = 0.00, xmax = 0.629944E-02, xnorm = 0.145894E-01, THR = 0.836643E-04)
Error of red space iteration 4: 0.0038680118 (mu = 0.00, xmax = 0.796842E-02, xnorm = 0.178617E-01, THR = 0.836643E-04)
Error went down by 76.67%
Error of red space iteration 5: 0.0038572555 (mu = 0.00, xmax = 0.109888E-01, xnorm = 0.241970E-01, THR = 0.836643E-04)
Error of red space iteration 6: 0.0045508256 (mu = 0.00, xmax = 0.158952E-01, xnorm = 0.344578E-01, THR = 0.836643E-04)
Error of red space iteration 7: 0.0029702264 (mu = 0.00, xmax = 0.253329E-01, xnorm = 0.539861E-01, THR = 0.836643E-04)
Error went down by 23.00%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 8: 0.0191846755 (mu = -0.10, xmax = 0.472195E-01, xnorm = 0.103740E+00, THR = 0.836643E-04)
Error of red space iteration 9: 0.0050912610 (mu = -0.10, xmax = 0.350041E-02, xnorm = 0.827949E-02, THR = 0.836643E-04)
Error of red space iteration 10: 0.0045271642 (mu = -0.10, xmax = 0.782406E-02, xnorm = 0.185204E-01, THR = 0.836643E-04)
Error went down by 76.40%
Error of red space iteration 11: 0.0035818830 (mu = -0.10, xmax = 0.915242E-02, xnorm = 0.212519E-01, THR = 0.836643E-04)
Error of red space iteration 12: 0.0011992446 (mu = -0.10, xmax = 0.951359E-02, xnorm = 0.219901E-01, THR = 0.836643E-04)
Error of red space iteration 13: 0.0008279092 (mu = -0.10, xmax = 0.963160E-02, xnorm = 0.221918E-01, THR = 0.836643E-04)
Error went down by 76.89%
Error of red space iteration 14: 0.0005386918 (mu = -0.10, xmax = 0.966245E-02, xnorm = 0.222205E-01, THR = 0.836643E-04)
Error of red space iteration 15: 0.0002522244 (mu = -0.10, xmax = 0.968145E-02, xnorm = 0.222137E-01, THR = 0.836643E-04)
Error of red space iteration 16: 0.0001926620 (mu = -0.10, xmax = 0.969808E-02, xnorm = 0.221938E-01, THR = 0.836643E-04)
Error went down by 64.24%
Error of red space iteration 17: 0.0001175388 (mu = -0.10, xmax = 0.970492E-02, xnorm = 0.221776E-01, THR = 0.836643E-04)
Error of red space iteration 18: 0.0000532430 (mu = -0.10, xmax = 0.970709E-02, xnorm = 0.221627E-01, THR = 0.836643E-04)
Newton equations converged in 18 iterations!
No. of matmuls in get_density: 205
>>> CPU Time used in SCF iteration is 38 minutes 52 seconds
>>> wall Time used in SCF iteration is 1 hour 17 minutes 46 seconds
** Get Fock matrix number 10
The Coulomb energy contribution 9530.89580564499
The Exchange energy contribution -91.2067787506753
The Fock energy contribution -9439.68902690133
KS electrons/energy: 429.99995392053853 -287.59427527463629 rel.err:-0.11E-06
0.42336 (xnorm) 0.00971 0.02216 0.10 0.4386 0.8323 6 9 %%%
Trust radius based on max norm!
% trust-radius ok, h = 0.423360000000000
10 -2817.3879471859 -0.00006504113 0.00 0.00000 0.10 1.09E-02 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110359 sparsity: 99.960 %
Matrix AO F has nnz= 2082751 sparsity: 98.652 %
Matrix OAO D has nnz= 2110989 sparsity: 99.990 %
Matrix OAO F has nnz= 2111189 sparsity: 99.999 %
** Get new density
OAO gradnorm 1.094075860652589E-002
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.140580 au
-E(HOMO): -0.164112 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.023532 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0081771565 (mu = 0.00, xmax = 0.302285E-02, xnorm = 0.920773E-02, THR = 0.109408E-03)
Error of red space iteration 2: 0.0079112890 (mu = 0.00, xmax = 0.412599E-02, xnorm = 0.115510E-01, THR = 0.109408E-03)
Error of red space iteration 3: 0.0042111179 (mu = 0.00, xmax = 0.505220E-02, xnorm = 0.128744E-01, THR = 0.109408E-03)
Error of red space iteration 4: 0.0036121914 (mu = 0.00, xmax = 0.597715E-02, xnorm = 0.144485E-01, THR = 0.109408E-03)
Error went down by 54.34%
Error of red space iteration 5: 0.0029511872 (mu = 0.00, xmax = 0.765040E-02, xnorm = 0.174889E-01, THR = 0.109408E-03)
Error of red space iteration 6: 0.0027557167 (mu = 0.00, xmax = 0.110936E-01, xnorm = 0.239803E-01, THR = 0.109408E-03)
Error of red space iteration 7: 0.0032222632 (mu = 0.00, xmax = 0.156798E-01, xnorm = 0.327570E-01, THR = 0.109408E-03)
Error went down by -9.19%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 8: 0.0084889552 (mu = -0.10, xmax = 0.222305E-01, xnorm = 0.473571E-01, THR = 0.109408E-03)
Error of red space iteration 9: 0.0129639392 (mu = -0.10, xmax = 0.148256E-01, xnorm = 0.299590E-01, THR = 0.109408E-03)
Error of red space iteration 10: 0.0052071767 (mu = -0.10, xmax = 0.559513E-02, xnorm = 0.142677E-01, THR = 0.109408E-03)
Error went down by 38.66%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 11: 0.0044853500 (mu = -0.20, xmax = 0.596121E-02, xnorm = 0.148670E-01, THR = 0.109408E-03)
Error of red space iteration 12: 0.0047870905 (mu = -0.20, xmax = 0.568894E-02, xnorm = 0.142463E-01, THR = 0.109408E-03)
Error of red space iteration 13: 0.0024844012 (mu = -0.20, xmax = 0.513633E-02, xnorm = 0.131717E-01, THR = 0.109408E-03)
Error went down by 44.61%
Residual is not going down, increase level shift
Current level shift is -0.200000000000000
New level shift set to: -0.400000000000000
Error of red space iteration 14: 0.0029176420 (mu = -0.40, xmax = 0.370707E-02, xnorm = 0.104821E-01, THR = 0.109408E-03)
Error of red space iteration 15: 0.0047288455 (mu = -0.40, xmax = 0.278244E-02, xnorm = 0.863643E-02, THR = 0.109408E-03)
Error of red space iteration 16: 0.0026708710 (mu = -0.40, xmax = 0.224590E-02, xnorm = 0.762889E-02, THR = 0.109408E-03)
Error went down by 8.46%
Residual is not going down, increase level shift
Current level shift is -0.400000000000000
New level shift set to: -0.800000000000000
Error of red space iteration 17: 0.0041284683 (mu = -0.80, xmax = 0.121561E-02, xnorm = 0.531409E-02, THR = 0.109408E-03)
Error of red space iteration 18: 0.0036065709 (mu = -0.80, xmax = 0.126237E-02, xnorm = 0.543546E-02, THR = 0.109408E-03)
Error of red space iteration 19: 0.0018086083 (mu = -0.80, xmax = 0.117657E-02, xnorm = 0.526493E-02, THR = 0.109408E-03)
Error went down by 56.19%
Error of red space iteration 20: 0.0002818647 (mu = -0.80, xmax = 0.105762E-02, xnorm = 0.503577E-02, THR = 0.109408E-03)
Error of red space iteration 21: 0.0001153715 (mu = -0.80, xmax = 0.103591E-02, xnorm = 0.500130E-02, THR = 0.109408E-03)
Error of red space iteration 22: 0.0000716840 (mu = -0.80, xmax = 0.103300E-02, xnorm = 0.499701E-02, THR = 0.109408E-03)
Newton equations converged in 22 iterations!
No. of matmuls in get_density: 243
>>> CPU Time used in SCF iteration is 39 minutes 29 seconds
>>> wall Time used in SCF iteration is 1 hour 19 minutes 0 seconds
** Get Fock matrix number 11
The Coulomb energy contribution 9530.90414399891
The Exchange energy contribution -91.2068393936235
The Fock energy contribution -9439.69730461399
KS electrons/energy: 429.99995395895530 -287.59471039417048 rel.err:-0.11E-06
0.42336 (xnorm) 0.00103 0.00500 0.80 0.7707 0.7018 6 10 %%%
Trust radius based on max norm!
% Expand trust-radius by a factor 1.20000000000000 h(old), h(new):
0.423360000000000 0.508032000000000
11 -2817.3879993591 -0.00005217318 0.00 0.00000 0.80 3.54E-03 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110389 sparsity: 99.961 %
Matrix AO F has nnz= 2082659 sparsity: 98.648 %
Matrix OAO D has nnz= 2111015 sparsity: 99.991 %
Matrix OAO F has nnz= 2111183 sparsity: 99.999 %
** Get new density
OAO gradnorm 3.539687728742896E-003
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.140495 au
-E(HOMO): -0.164636 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.024140 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0068483252 (mu = 0.00, xmax = 0.324514E-02, xnorm = 0.613073E-02, THR = 0.353969E-04)
Error of red space iteration 2: 0.0094834374 (mu = 0.00, xmax = 0.428292E-02, xnorm = 0.810343E-02, THR = 0.353969E-04)
Error of red space iteration 3: 0.0036415245 (mu = 0.00, xmax = 0.513855E-02, xnorm = 0.963987E-02, THR = 0.353969E-04)
Error of red space iteration 4: 0.0024001469 (mu = 0.00, xmax = 0.644776E-02, xnorm = 0.120050E-01, THR = 0.353969E-04)
Error went down by 74.69%
Error of red space iteration 5: 0.0027568417 (mu = 0.00, xmax = 0.973088E-02, xnorm = 0.180804E-01, THR = 0.353969E-04)
Error of red space iteration 6: 0.0034414663 (mu = 0.00, xmax = 0.155595E-01, xnorm = 0.289255E-01, THR = 0.353969E-04)
Error of red space iteration 7: 0.0019479629 (mu = 0.00, xmax = 0.240267E-01, xnorm = 0.446662E-01, THR = 0.353969E-04)
Error went down by 29.34%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 8: 0.0136512724 (mu = -0.10, xmax = 0.390342E-01, xnorm = 0.755270E-01, THR = 0.353969E-04)
Error of red space iteration 9: 0.0171779976 (mu = -0.10, xmax = 0.363369E-01, xnorm = 0.700136E-01, THR = 0.353969E-04)
Error of red space iteration 10: 0.0074442701 (mu = -0.10, xmax = 0.571708E-02, xnorm = 0.114174E-01, THR = 0.353969E-04)
Error went down by 45.47%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 11: 0.0062450948 (mu = -0.20, xmax = 0.670982E-02, xnorm = 0.133847E-01, THR = 0.353969E-04)
Error of red space iteration 12: 0.0046402639 (mu = -0.20, xmax = 0.657621E-02, xnorm = 0.130455E-01, THR = 0.353969E-04)
Error of red space iteration 13: 0.0030224010 (mu = -0.20, xmax = 0.585732E-02, xnorm = 0.116666E-01, THR = 0.353969E-04)
Error went down by 51.60%
Error of red space iteration 14: 0.0016365018 (mu = -0.20, xmax = 0.495809E-02, xnorm = 0.993916E-02, THR = 0.353969E-04)
Error of red space iteration 15: 0.0015056045 (mu = -0.20, xmax = 0.447834E-02, xnorm = 0.893925E-02, THR = 0.353969E-04)
Error of red space iteration 16: 0.0006512173 (mu = -0.20, xmax = 0.426372E-02, xnorm = 0.846126E-02, THR = 0.353969E-04)
Error went down by 60.21%
Error of red space iteration 17: 0.0003962519 (mu = -0.20, xmax = 0.418897E-02, xnorm = 0.829458E-02, THR = 0.353969E-04)
Error of red space iteration 18: 0.0002380661 (mu = -0.20, xmax = 0.417296E-02, xnorm = 0.826164E-02, THR = 0.353969E-04)
Error of red space iteration 19: 0.0001179075 (mu = -0.20, xmax = 0.417173E-02, xnorm = 0.826368E-02, THR = 0.353969E-04)
Error went down by 70.24%
Error of red space iteration 20: 0.0000785850 (mu = -0.20, xmax = 0.417740E-02, xnorm = 0.827886E-02, THR = 0.353969E-04)
Error of red space iteration 21: 0.0000442318 (mu = -0.20, xmax = 0.418399E-02, xnorm = 0.829518E-02, THR = 0.353969E-04)
Error of red space iteration 22: 0.0000263898 (mu = -0.20, xmax = 0.418994E-02, xnorm = 0.830927E-02, THR = 0.353969E-04)
Newton equations converged in 22 iterations!
No. of matmuls in get_density: 244
>>> CPU Time used in SCF iteration is 39 minutes 8 seconds
>>> wall Time used in SCF iteration is 1 hour 18 minutes 17 seconds
** Get Fock matrix number 12
The Coulomb energy contribution 9530.89474347714
The Exchange energy contribution -91.2073527591832
The Fock energy contribution -9439.68739071974
KS electrons/energy: 429.99995391277429 -287.59591255779225 rel.err:-0.11E-06
0.50803 (xnorm) 0.00419 0.00831 0.20 0.8651 0.9235 6 11 %%%
Trust radius based on max norm!
% Expand trust-radius by a factor 1.20000000000000 h(old), h(new):
0.508032000000000 0.609638400000000
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
12 -2817.3880280192 -0.00002866012 0.00 0.00000 0.20 3.28E-03 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110338 sparsity: 99.959 %
Matrix AO F has nnz= 2082357 sparsity: 98.633 %
Matrix OAO D has nnz= 2111035 sparsity: 99.992 %
Matrix OAO F has nnz= 2111189 sparsity: 99.999 %
** Get new density
OAO gradnorm 3.282326285534731E-003
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.140578 au
-E(HOMO): -0.164267 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.023690 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0041908241 (mu = 0.00, xmax = 0.308013E-02, xnorm = 0.562096E-02, THR = 0.328233E-04)
Error of red space iteration 2: 0.0039890139 (mu = 0.00, xmax = 0.391680E-02, xnorm = 0.742655E-02, THR = 0.328233E-04)
Error of red space iteration 3: 0.0029254274 (mu = 0.00, xmax = 0.493511E-02, xnorm = 0.921254E-02, THR = 0.328233E-04)
Error of red space iteration 4: 0.0026024877 (mu = 0.00, xmax = 0.601003E-02, xnorm = 0.111775E-01, THR = 0.328233E-04)
Error went down by 34.76%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0030715950 (mu = -0.10, xmax = 0.685070E-02, xnorm = 0.132008E-01, THR = 0.328233E-04)
Error of red space iteration 6: 0.0024019443 (mu = -0.10, xmax = 0.683026E-02, xnorm = 0.131230E-01, THR = 0.328233E-04)
Error of red space iteration 7: 0.0005225583 (mu = -0.10, xmax = 0.684084E-02, xnorm = 0.131534E-01, THR = 0.328233E-04)
Error went down by 82.99%
Error of red space iteration 8: 0.0002963471 (mu = -0.10, xmax = 0.685563E-02, xnorm = 0.132212E-01, THR = 0.328233E-04)
Error of red space iteration 9: 0.0002988708 (mu = -0.10, xmax = 0.690042E-02, xnorm = 0.133241E-01, THR = 0.328233E-04)
Error of red space iteration 10: 0.0001825377 (mu = -0.10, xmax = 0.695507E-02, xnorm = 0.134364E-01, THR = 0.328233E-04)
Error went down by 38.40%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 11: 0.0012819253 (mu = -0.20, xmax = 0.579353E-02, xnorm = 0.115587E-01, THR = 0.328233E-04)
Error of red space iteration 12: 0.0007913067 (mu = -0.20, xmax = 0.526946E-02, xnorm = 0.104306E-01, THR = 0.328233E-04)
Error of red space iteration 13: 0.0005929486 (mu = -0.20, xmax = 0.428291E-02, xnorm = 0.856120E-02, THR = 0.328233E-04)
Error went down by 53.75%
Error of red space iteration 14: 0.0004268764 (mu = -0.20, xmax = 0.395616E-02, xnorm = 0.789644E-02, THR = 0.328233E-04)
Error of red space iteration 15: 0.0003173487 (mu = -0.20, xmax = 0.388810E-02, xnorm = 0.773820E-02, THR = 0.328233E-04)
Error of red space iteration 16: 0.0001574033 (mu = -0.20, xmax = 0.386936E-02, xnorm = 0.769159E-02, THR = 0.328233E-04)
Error went down by 63.13%
Error of red space iteration 17: 0.0000569076 (mu = -0.20, xmax = 0.386473E-02, xnorm = 0.767831E-02, THR = 0.328233E-04)
Error of red space iteration 18: 0.0000348074 (mu = -0.20, xmax = 0.386403E-02, xnorm = 0.767501E-02, THR = 0.328233E-04)
Error of red space iteration 19: 0.0000246898 (mu = -0.20, xmax = 0.386410E-02, xnorm = 0.767443E-02, THR = 0.328233E-04)
Newton equations converged in 19 iterations!
No. of matmuls in get_density: 214
>>> CPU Time used in SCF iteration is 38 minutes 42 seconds
>>> wall Time used in SCF iteration is 1 hour 17 minutes 27 seconds
** Get Fock matrix number 13
The Coulomb energy contribution 9530.89561467360
The Exchange energy contribution -91.2078208602532
The Fock energy contribution -9439.68779382191
KS electrons/energy: 429.99995386297780 -287.59699730273002 rel.err:-0.11E-06
0.60000 (xnorm) 0.00386 0.00767 0.20 0.8043 0.9397 6 12 %%%
Trust radius based on max norm!
% Expand trust-radius by a factor 1.20000000000000 h(old), h(new):
0.600000000000000 0.720000000000000
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
13 -2817.3880509956 -0.00002297642 0.00 0.00000 0.20 3.02E-03 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110391 sparsity: 99.961 %
Matrix AO F has nnz= 2082113 sparsity: 98.622 %
Matrix OAO D has nnz= 2111031 sparsity: 99.992 %
Matrix OAO F has nnz= 2111187 sparsity: 99.999 %
** Get new density
OAO gradnorm 3.015787957503849E-003
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.140677 au
-E(HOMO): -0.164216 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.023539 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0036919566 (mu = 0.00, xmax = 0.280389E-02, xnorm = 0.489387E-02, THR = 0.301579E-04)
Error of red space iteration 2: 0.0037887658 (mu = 0.00, xmax = 0.366207E-02, xnorm = 0.656276E-02, THR = 0.301579E-04)
Error of red space iteration 3: 0.0027303867 (mu = 0.00, xmax = 0.456270E-02, xnorm = 0.812487E-02, THR = 0.301579E-04)
Error of red space iteration 4: 0.0020941085 (mu = 0.00, xmax = 0.551635E-02, xnorm = 0.982234E-02, THR = 0.301579E-04)
Error went down by 44.73%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0029220145 (mu = -0.10, xmax = 0.625119E-02, xnorm = 0.115390E-01, THR = 0.301579E-04)
Error of red space iteration 6: 0.0022089501 (mu = -0.10, xmax = 0.629027E-02, xnorm = 0.115820E-01, THR = 0.301579E-04)
Error of red space iteration 7: 0.0005259669 (mu = -0.10, xmax = 0.632441E-02, xnorm = 0.116588E-01, THR = 0.301579E-04)
Error went down by 82.00%
Error of red space iteration 8: 0.0002828817 (mu = -0.10, xmax = 0.635701E-02, xnorm = 0.117577E-01, THR = 0.301579E-04)
Error of red space iteration 9: 0.0002939327 (mu = -0.10, xmax = 0.641523E-02, xnorm = 0.118878E-01, THR = 0.301579E-04)
Error of red space iteration 10: 0.0001759000 (mu = -0.10, xmax = 0.648580E-02, xnorm = 0.120301E-01, THR = 0.301579E-04)
Error went down by 37.82%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 11: 0.0011441964 (mu = -0.20, xmax = 0.541222E-02, xnorm = 0.103378E-01, THR = 0.301579E-04)
Error of red space iteration 12: 0.0007232039 (mu = -0.20, xmax = 0.493291E-02, xnorm = 0.934098E-02, THR = 0.301579E-04)
Error of red space iteration 13: 0.0006141045 (mu = -0.20, xmax = 0.401539E-02, xnorm = 0.764276E-02, THR = 0.301579E-04)
Error went down by 46.33%
Residual is not going down, increase level shift
Current level shift is -0.200000000000000
New level shift set to: -0.400000000000000
Error of red space iteration 14: 0.0014564872 (mu = -0.40, xmax = 0.296644E-02, xnorm = 0.591536E-02, THR = 0.301579E-04)
Error of red space iteration 15: 0.0010938662 (mu = -0.40, xmax = 0.250016E-02, xnorm = 0.488338E-02, THR = 0.301579E-04)
Error of red space iteration 16: 0.0008464156 (mu = -0.40, xmax = 0.197633E-02, xnorm = 0.386239E-02, THR = 0.301579E-04)
Error went down by 41.89%
Residual is not going down, increase level shift
Current level shift is -0.400000000000000
New level shift set to: -0.800000000000000
Error of red space iteration 17: 0.0017954291 (mu = -0.80, xmax = 0.117156E-02, xnorm = 0.244516E-02, THR = 0.301579E-04)
Error of red space iteration 18: 0.0018381360 (mu = -0.80, xmax = 0.114185E-02, xnorm = 0.236407E-02, THR = 0.301579E-04)
Error of red space iteration 19: 0.0008432243 (mu = -0.80, xmax = 0.105195E-02, xnorm = 0.217836E-02, THR = 0.301579E-04)
Error went down by 53.03%
Error of red space iteration 20: 0.0001862680 (mu = -0.80, xmax = 0.965821E-03, xnorm = 0.200927E-02, THR = 0.301579E-04)
Error of red space iteration 21: 0.0000688250 (mu = -0.80, xmax = 0.958700E-03, xnorm = 0.199271E-02, THR = 0.301579E-04)
Error of red space iteration 22: 0.0000239825 (mu = -0.80, xmax = 0.959120E-03, xnorm = 0.199118E-02, THR = 0.301579E-04)
Newton equations converged in 22 iterations!
No. of matmuls in get_density: 243
>>> CPU Time used in SCF iteration is 39 minutes 32 seconds
>>> wall Time used in SCF iteration is 1 hour 19 minutes 5 seconds
** Get Fock matrix number 14
The Coulomb energy contribution 9530.87821547958
The Exchange energy contribution -91.2075299384881
The Fock energy contribution -9439.67068554678
KS electrons/energy: 429.99995385864725 -287.59606225406696 rel.err:-0.11E-06
0.60000 (xnorm) 0.00096 0.00199 0.80 0.9601 0.9686 6 13 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
14 -2817.3880586070 -0.00000761139 0.00 0.00000 0.80 1.50E-03 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110377 sparsity: 99.961 %
Matrix AO F has nnz= 2082034 sparsity: 98.618 %
Matrix OAO D has nnz= 2111027 sparsity: 99.991 %
Matrix OAO F has nnz= 2111189 sparsity: 99.999 %
** Get new density
OAO gradnorm 1.503290929130704E-003
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.140694 au
-E(HOMO): -0.164132 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.023437 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0026340982 (mu = 0.00, xmax = 0.279786E-02, xnorm = 0.472867E-02, THR = 0.150329E-04)
Error of red space iteration 2: 0.0027410788 (mu = 0.00, xmax = 0.357748E-02, xnorm = 0.618803E-02, THR = 0.150329E-04)
Error of red space iteration 3: 0.0020063448 (mu = 0.00, xmax = 0.460845E-02, xnorm = 0.803352E-02, THR = 0.150329E-04)
Error of red space iteration 4: 0.0019025819 (mu = 0.00, xmax = 0.755182E-02, xnorm = 0.132904E-01, THR = 0.150329E-04)
Error went down by 30.59%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0501117909 (mu = -0.10, xmax = 0.988699E-01, xnorm = 0.184010E+00, THR = 0.150329E-04)
Error of red space iteration 6: 0.0032304974 (mu = -0.10, xmax = 0.606833E-02, xnorm = 0.110268E-01, THR = 0.150329E-04)
Error of red space iteration 7: 0.0010655814 (mu = -0.10, xmax = 0.598439E-02, xnorm = 0.108548E-01, THR = 0.150329E-04)
Error went down by 97.87%
Error of red space iteration 8: 0.0003329906 (mu = -0.10, xmax = 0.604730E-02, xnorm = 0.109730E-01, THR = 0.150329E-04)
Error of red space iteration 9: 0.0004439362 (mu = -0.10, xmax = 0.617425E-02, xnorm = 0.112488E-01, THR = 0.150329E-04)
Error of red space iteration 10: 0.0003052293 (mu = -0.10, xmax = 0.630665E-02, xnorm = 0.115145E-01, THR = 0.150329E-04)
Error went down by 8.34%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 11: 0.0011020031 (mu = -0.20, xmax = 0.530556E-02, xnorm = 0.996592E-02, THR = 0.150329E-04)
Error of red space iteration 12: 0.0007390419 (mu = -0.20, xmax = 0.486046E-02, xnorm = 0.903441E-02, THR = 0.150329E-04)
Error of red space iteration 13: 0.0009095219 (mu = -0.20, xmax = 0.397551E-02, xnorm = 0.739946E-02, THR = 0.150329E-04)
Error went down by 17.47%
Residual is not going down, increase level shift
Current level shift is -0.200000000000000
New level shift set to: -0.400000000000000
Error of red space iteration 14: 0.0014947744 (mu = -0.40, xmax = 0.293521E-02, xnorm = 0.570215E-02, THR = 0.150329E-04)
Error of red space iteration 15: 0.0015561317 (mu = -0.40, xmax = 0.245812E-02, xnorm = 0.463691E-02, THR = 0.150329E-04)
Error of red space iteration 16: 0.0013522343 (mu = -0.40, xmax = 0.197643E-02, xnorm = 0.369329E-02, THR = 0.150329E-04)
Error went down by 9.54%
Residual is not going down, increase level shift
Current level shift is -0.400000000000000
New level shift set to: -0.800000000000000
Error of red space iteration 17: 0.0016231863 (mu = -0.80, xmax = 0.117839E-02, xnorm = 0.230695E-02, THR = 0.150329E-04)
Error of red space iteration 18: 0.0021289728 (mu = -0.80, xmax = 0.112713E-02, xnorm = 0.215411E-02, THR = 0.150329E-04)
Error of red space iteration 19: 0.0008194023 (mu = -0.80, xmax = 0.102668E-02, xnorm = 0.193575E-02, THR = 0.150329E-04)
Error went down by 49.52%
Residual is not going down, increase level shift
Current level shift is -0.800000000000000
New level shift set to: -1.60000000000000
Error of red space iteration 20: 0.0012209286 (mu = -1.60, xmax = 0.638972E-03, xnorm = 0.127243E-02, THR = 0.150329E-04)
Error of red space iteration 21: 0.0015623035 (mu = -1.60, xmax = 0.494332E-03, xnorm = 0.946411E-03, THR = 0.150329E-04)
Error of red space iteration 22: 0.0001014680 (mu = -1.60, xmax = 0.477176E-03, xnorm = 0.902176E-03, THR = 0.150329E-04)
Error went down by 91.69%
Error of red space iteration 23: 0.0000280977 (mu = -1.60, xmax = 0.476024E-03, xnorm = 0.896118E-03, THR = 0.150329E-04)
Error of red space iteration 24: 0.0000178895 (mu = -1.60, xmax = 0.476121E-03, xnorm = 0.896107E-03, THR = 0.150329E-04)
Error of red space iteration 25: 0.0000031905 (mu = -1.60, xmax = 0.476222E-03, xnorm = 0.896201E-03, THR = 0.150329E-04)
Newton equations converged in 25 iterations!
No. of matmuls in get_density: 273
>>> CPU Time used in SCF iteration is 39 minutes 55 seconds
>>> wall Time used in SCF iteration is 1 hour 19 minutes 52 seconds
** Get Fock matrix number 15
The Coulomb energy contribution 9530.87457614373
The Exchange energy contribution -91.2075017777419
The Fock energy contribution -9439.66707436697
KS electrons/energy: 429.99995385374268 -287.59594614217593 rel.err:-0.11E-06
0.60000 (xnorm) 0.00048 0.00090 1.60 0.9993 0.9904 6 14 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
15 -2817.3880612190 -0.00000261194 0.00 0.00000 1.60 1.43E-03 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110361 sparsity: 99.960 %
Matrix AO F has nnz= 2081949 sparsity: 98.614 %
Matrix OAO D has nnz= 2111045 sparsity: 99.992 %
Matrix OAO F has nnz= 2111185 sparsity: 99.999 %
** Get new density
OAO gradnorm 1.432960452250990E-003
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.140708 au
-E(HOMO): -0.164101 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.023393 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0020631604 (mu = 0.00, xmax = 0.276664E-02, xnorm = 0.465670E-02, THR = 0.143296E-04)
Error of red space iteration 2: 0.0017377903 (mu = 0.00, xmax = 0.360615E-02, xnorm = 0.624058E-02, THR = 0.143296E-04)
Error of red space iteration 3: 0.0019952376 (mu = 0.00, xmax = 0.548103E-02, xnorm = 0.958058E-02, THR = 0.143296E-04)
Error of red space iteration 4: 0.0026858211 (mu = 0.00, xmax = 0.955653E-02, xnorm = 0.169391E-01, THR = 0.143296E-04)
Error went down by -54.55%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0429858314 (mu = -0.10, xmax = 0.783591E-01, xnorm = 0.148171E+00, THR = 0.143296E-04)
Error of red space iteration 6: 0.0018954759 (mu = -0.10, xmax = 0.570771E-02, xnorm = 0.103322E-01, THR = 0.143296E-04)
Error of red space iteration 7: 0.0013587236 (mu = -0.10, xmax = 0.582745E-02, xnorm = 0.105755E-01, THR = 0.143296E-04)
Error went down by 96.84%
Error of red space iteration 8: 0.0006017706 (mu = -0.10, xmax = 0.592144E-02, xnorm = 0.107649E-01, THR = 0.143296E-04)
Error of red space iteration 9: 0.0003312231 (mu = -0.10, xmax = 0.600982E-02, xnorm = 0.109511E-01, THR = 0.143296E-04)
Error of red space iteration 10: 0.0002748515 (mu = -0.10, xmax = 0.613775E-02, xnorm = 0.112211E-01, THR = 0.143296E-04)
Error went down by 54.33%
Error of red space iteration 11: 0.0002114747 (mu = -0.10, xmax = 0.625055E-02, xnorm = 0.114444E-01, THR = 0.143296E-04)
Error of red space iteration 12: 0.0001035401 (mu = -0.10, xmax = 0.638784E-02, xnorm = 0.117017E-01, THR = 0.143296E-04)
Error of red space iteration 13: 0.0000712368 (mu = -0.10, xmax = 0.644454E-02, xnorm = 0.118061E-01, THR = 0.143296E-04)
Error went down by 66.31%
Error of red space iteration 14: 0.0000413723 (mu = -0.10, xmax = 0.646902E-02, xnorm = 0.118514E-01, THR = 0.143296E-04)
Error of red space iteration 15: 0.0000234785 (mu = -0.10, xmax = 0.647947E-02, xnorm = 0.118701E-01, THR = 0.143296E-04)
Error of red space iteration 16: 0.0000117691 (mu = -0.10, xmax = 0.648563E-02, xnorm = 0.118807E-01, THR = 0.143296E-04)
Newton equations converged in 16 iterations!
No. of matmuls in get_density: 184
>>> CPU Time used in SCF iteration is 38 minutes 16 seconds
>>> wall Time used in SCF iteration is 1 hour 16 minutes 33 seconds
** Get Fock matrix number 16
The Coulomb energy contribution 9530.86728918995
The Exchange energy contribution -91.2075888279491
The Fock energy contribution -9439.65970037085
KS electrons/energy: 429.99995380390686 -287.59590851607174 rel.err:-0.11E-06
0.60000 (xnorm) 0.00649 0.01188 0.10 0.9665 0.9905 6 15 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
16 -2817.3880910649 -0.00002984590 0.00 0.00000 0.10 2.11E-03 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110359 sparsity: 99.960 %
Matrix AO F has nnz= 2081563 sparsity: 98.596 %
Matrix OAO D has nnz= 2111001 sparsity: 99.990 %
Matrix OAO F has nnz= 2111181 sparsity: 99.999 %
** Get new density
OAO gradnorm 2.107258679086275E-003
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.140794 au
-E(HOMO): -0.163819 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.023025 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0020871888 (mu = 0.00, xmax = 0.243123E-02, xnorm = 0.415612E-02, THR = 0.210726E-04)
Error of red space iteration 2: 0.0022562039 (mu = 0.00, xmax = 0.327817E-02, xnorm = 0.572904E-02, THR = 0.210726E-04)
Error of red space iteration 3: 0.0019817890 (mu = 0.00, xmax = 0.408882E-02, xnorm = 0.711068E-02, THR = 0.210726E-04)
Error of red space iteration 4: 0.0017758734 (mu = 0.00, xmax = 0.531515E-02, xnorm = 0.924980E-02, THR = 0.210726E-04)
Error went down by 21.29%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0053045390 (mu = -0.10, xmax = 0.860887E-02, xnorm = 0.156129E-01, THR = 0.210726E-04)
Error of red space iteration 6: 0.0026938361 (mu = -0.10, xmax = 0.657469E-02, xnorm = 0.118732E-01, THR = 0.210726E-04)
Error of red space iteration 7: 0.0003176334 (mu = -0.10, xmax = 0.594903E-02, xnorm = 0.107347E-01, THR = 0.210726E-04)
Error went down by 94.01%
Error of red space iteration 8: 0.0002795766 (mu = -0.10, xmax = 0.584901E-02, xnorm = 0.105810E-01, THR = 0.210726E-04)
Error of red space iteration 9: 0.0001733344 (mu = -0.10, xmax = 0.582578E-02, xnorm = 0.105487E-01, THR = 0.210726E-04)
Error of red space iteration 10: 0.0000717906 (mu = -0.10, xmax = 0.581622E-02, xnorm = 0.105382E-01, THR = 0.210726E-04)
Error went down by 74.32%
Error of red space iteration 11: 0.0000492021 (mu = -0.10, xmax = 0.581422E-02, xnorm = 0.105391E-01, THR = 0.210726E-04)
Error of red space iteration 12: 0.0000403563 (mu = -0.10, xmax = 0.581622E-02, xnorm = 0.105447E-01, THR = 0.210726E-04)
Error of red space iteration 13: 0.0000189503 (mu = -0.10, xmax = 0.581934E-02, xnorm = 0.105512E-01, THR = 0.210726E-04)
Newton equations converged in 13 iterations!
No. of matmuls in get_density: 154
>>> CPU Time used in SCF iteration is 37 minutes 40 seconds
>>> wall Time used in SCF iteration is 1 hour 15 minutes 22 seconds
** Get Fock matrix number 17
The Coulomb energy contribution 9530.83643875203
The Exchange energy contribution -91.2080469443105
The Fock energy contribution -9439.62839181458
KS electrons/energy: 429.99995375342166 -287.59675655119526 rel.err:-0.11E-06
0.60000 (xnorm) 0.00582 0.01055 0.10 0.8854 0.9843 6 16 %%%
Trust radius based on max norm!
% Expand trust-radius by a factor 1.20000000000000 h(old), h(new):
0.600000000000000 0.720000000000000
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
17 -2817.3881139311 -0.00002286621 0.00 0.00000 0.10 2.40E-03 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110359 sparsity: 99.960 %
Matrix AO F has nnz= 2081007 sparsity: 98.569 %
Matrix OAO D has nnz= 2110975 sparsity: 99.989 %
Matrix OAO F has nnz= 2111181 sparsity: 99.999 %
** Get new density
OAO gradnorm 2.396193733395236E-003
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.140973 au
-E(HOMO): -0.163325 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.022352 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0027302900 (mu = 0.00, xmax = 0.214900E-02, xnorm = 0.359835E-02, THR = 0.239619E-04)
Error of red space iteration 2: 0.0026774457 (mu = 0.00, xmax = 0.274336E-02, xnorm = 0.482575E-02, THR = 0.239619E-04)
Error of red space iteration 3: 0.0020287184 (mu = 0.00, xmax = 0.346403E-02, xnorm = 0.600411E-02, THR = 0.239619E-04)
Error of red space iteration 4: 0.0015090155 (mu = 0.00, xmax = 0.411614E-02, xnorm = 0.711545E-02, THR = 0.239619E-04)
Error went down by 43.64%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0019432567 (mu = -0.10, xmax = 0.447603E-02, xnorm = 0.799913E-02, THR = 0.239619E-04)
Error of red space iteration 6: 0.0014356703 (mu = -0.10, xmax = 0.456758E-02, xnorm = 0.815867E-02, THR = 0.239619E-04)
Error of red space iteration 7: 0.0004133989 (mu = -0.10, xmax = 0.462789E-02, xnorm = 0.827641E-02, THR = 0.239619E-04)
Error went down by 78.73%
Error of red space iteration 8: 0.0002440384 (mu = -0.10, xmax = 0.469042E-02, xnorm = 0.841867E-02, THR = 0.239619E-04)
Error of red space iteration 9: 0.0002706852 (mu = -0.10, xmax = 0.476964E-02, xnorm = 0.858047E-02, THR = 0.239619E-04)
Error of red space iteration 10: 0.0001476993 (mu = -0.10, xmax = 0.487161E-02, xnorm = 0.877899E-02, THR = 0.239619E-04)
Error went down by 39.48%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 11: 0.0008373956 (mu = -0.20, xmax = 0.408218E-02, xnorm = 0.757283E-02, THR = 0.239619E-04)
Error of red space iteration 12: 0.0005532427 (mu = -0.20, xmax = 0.371502E-02, xnorm = 0.683784E-02, THR = 0.239619E-04)
Error of red space iteration 13: 0.0006733038 (mu = -0.20, xmax = 0.301847E-02, xnorm = 0.558601E-02, THR = 0.239619E-04)
Error went down by 19.60%
Residual is not going down, increase level shift
Current level shift is -0.200000000000000
New level shift set to: -0.400000000000000
Error of red space iteration 14: 0.0011511008 (mu = -0.40, xmax = 0.223434E-02, xnorm = 0.433151E-02, THR = 0.239619E-04)
Error of red space iteration 15: 0.0012118704 (mu = -0.40, xmax = 0.187622E-02, xnorm = 0.358005E-02, THR = 0.239619E-04)
Error of red space iteration 16: 0.0011505216 (mu = -0.40, xmax = 0.149727E-02, xnorm = 0.286457E-02, THR = 0.239619E-04)
Error went down by 0.05%
Residual is not going down, increase level shift
Current level shift is -0.400000000000000
New level shift set to: -0.800000000000000
Error of red space iteration 17: 0.0011405885 (mu = -0.80, xmax = 0.892551E-03, xnorm = 0.182953E-02, THR = 0.239619E-04)
Error of red space iteration 18: 0.0015436624 (mu = -0.80, xmax = 0.843475E-03, xnorm = 0.173262E-02, THR = 0.239619E-04)
Error of red space iteration 19: 0.0006647717 (mu = -0.80, xmax = 0.768760E-03, xnorm = 0.158600E-02, THR = 0.239619E-04)
Error went down by 41.72%
Residual is not going down, increase level shift
Current level shift is -0.800000000000000
New level shift set to: -1.60000000000000
Error of red space iteration 20: 0.0009031352 (mu = -1.60, xmax = 0.474556E-03, xnorm = 0.106128E-02, THR = 0.239619E-04)
Error of red space iteration 21: 0.0011046789 (mu = -1.60, xmax = 0.372345E-03, xnorm = 0.889463E-03, THR = 0.239619E-04)
Error of red space iteration 22: 0.0001516577 (mu = -1.60, xmax = 0.356738E-03, xnorm = 0.853172E-03, THR = 0.239619E-04)
Error went down by 83.21%
Error of red space iteration 23: 0.0000226920 (mu = -1.60, xmax = 0.354167E-03, xnorm = 0.843473E-03, THR = 0.239619E-04)
Newton equations converged in 23 iterations!
No. of matmuls in get_density: 253
>>> CPU Time used in SCF iteration is 39 minutes 25 seconds
>>> wall Time used in SCF iteration is 1 hour 18 minutes 53 seconds
** Get Fock matrix number 18
The Coulomb energy contribution 9530.83373884126
The Exchange energy contribution -91.2077958834242
The Fock energy contribution -9439.62594296021
KS electrons/energy: 429.99995374859287 -287.59599031064829 rel.err:-0.11E-06
0.60000 (xnorm) 0.00035 0.00084 1.60 0.9400 0.9356 6 17 %%%
Trust radius based on max norm!
% Expand trust-radius by a factor 1.20000000000000 h(old), h(new):
0.600000000000000 0.720000000000000
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
18 -2817.3881166753 -0.00000274418 0.00 0.00000 1.60 1.20E-03 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110349 sparsity: 99.959 %
Matrix AO F has nnz= 2081003 sparsity: 98.569 %
Matrix OAO D has nnz= 2110967 sparsity: 99.989 %
Matrix OAO F has nnz= 2111183 sparsity: 99.999 %
** Get new density
OAO gradnorm 1.201754268067251E-003
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.140972 au
-E(HOMO): -0.163378 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.022406 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0023307797 (mu = 0.00, xmax = 0.211433E-02, xnorm = 0.347255E-02, THR = 0.120175E-04)
Error of red space iteration 2: 0.0020460801 (mu = 0.00, xmax = 0.259399E-02, xnorm = 0.436787E-02, THR = 0.120175E-04)
Error of red space iteration 3: 0.0016144215 (mu = 0.00, xmax = 0.330492E-02, xnorm = 0.561555E-02, THR = 0.120175E-04)
Error of red space iteration 4: 0.0013903563 (mu = 0.00, xmax = 0.445295E-02, xnorm = 0.761796E-02, THR = 0.120175E-04)
Error went down by 32.05%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0055137699 (mu = -0.10, xmax = 0.890367E-02, xnorm = 0.160001E-01, THR = 0.120175E-04)
Error of red space iteration 6: 0.0028620246 (mu = -0.10, xmax = 0.546996E-02, xnorm = 0.974649E-02, THR = 0.120175E-04)
Error of red space iteration 7: 0.0003585621 (mu = -0.10, xmax = 0.490046E-02, xnorm = 0.870841E-02, THR = 0.120175E-04)
Error went down by 93.50%
Error of red space iteration 8: 0.0001421846 (mu = -0.10, xmax = 0.486255E-02, xnorm = 0.865431E-02, THR = 0.120175E-04)
Error of red space iteration 9: 0.0001706243 (mu = -0.10, xmax = 0.486922E-02, xnorm = 0.869087E-02, THR = 0.120175E-04)
Error of red space iteration 10: 0.0001144304 (mu = -0.10, xmax = 0.489144E-02, xnorm = 0.873971E-02, THR = 0.120175E-04)
Error went down by 19.52%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 11: 0.0008341364 (mu = -0.20, xmax = 0.406674E-02, xnorm = 0.746998E-02, THR = 0.120175E-04)
Error of red space iteration 12: 0.0005317521 (mu = -0.20, xmax = 0.369083E-02, xnorm = 0.671087E-02, THR = 0.120175E-04)
Error of red space iteration 13: 0.0005408043 (mu = -0.20, xmax = 0.297912E-02, xnorm = 0.542707E-02, THR = 0.120175E-04)
Error went down by 35.17%
Residual is not going down, increase level shift
Current level shift is -0.200000000000000
New level shift set to: -0.400000000000000
Error of red space iteration 14: 0.0010747557 (mu = -0.40, xmax = 0.220253E-02, xnorm = 0.418703E-02, THR = 0.120175E-04)
Error of red space iteration 15: 0.0009863489 (mu = -0.40, xmax = 0.184573E-02, xnorm = 0.340311E-02, THR = 0.120175E-04)
Error of red space iteration 16: 0.0009771167 (mu = -0.40, xmax = 0.147038E-02, xnorm = 0.268392E-02, THR = 0.120175E-04)
Error went down by 9.08%
Residual is not going down, increase level shift
Current level shift is -0.400000000000000
New level shift set to: -0.800000000000000
Error of red space iteration 17: 0.0009805206 (mu = -0.80, xmax = 0.897298E-03, xnorm = 0.171457E-02, THR = 0.120175E-04)
Error of red space iteration 18: 0.0014841356 (mu = -0.80, xmax = 0.824921E-03, xnorm = 0.154059E-02, THR = 0.120175E-04)
Error of red space iteration 19: 0.0005460238 (mu = -0.80, xmax = 0.753957E-03, xnorm = 0.139064E-02, THR = 0.120175E-04)
Error went down by 44.31%
Residual is not going down, increase level shift
Current level shift is -0.800000000000000
New level shift set to: -1.60000000000000
Error of red space iteration 20: 0.0008660183 (mu = -1.60, xmax = 0.470274E-03, xnorm = 0.917154E-03, THR = 0.120175E-04)
Error of red space iteration 21: 0.0011389770 (mu = -1.60, xmax = 0.367521E-03, xnorm = 0.699166E-03, THR = 0.120175E-04)
Error of red space iteration 22: 0.0000647401 (mu = -1.60, xmax = 0.354909E-03, xnorm = 0.665977E-03, THR = 0.120175E-04)
Error went down by 92.52%
Error of red space iteration 23: 0.0000190597 (mu = -1.60, xmax = 0.354341E-03, xnorm = 0.661757E-03, THR = 0.120175E-04)
Error of red space iteration 24: 0.0000097061 (mu = -1.60, xmax = 0.354361E-03, xnorm = 0.661844E-03, THR = 0.120175E-04)
Newton equations converged in 24 iterations!
No. of matmuls in get_density: 263
>>> CPU Time used in SCF iteration is 39 minutes 39 seconds
>>> wall Time used in SCF iteration is 1 hour 19 minutes 21 seconds
** Get Fock matrix number 19
The Coulomb energy contribution 9530.83383507797
The Exchange energy contribution -91.2077448590441
The Fock energy contribution -9439.62609021744
KS electrons/energy: 429.99995374633295 -287.59584216417613 rel.err:-0.11E-06
0.60000 (xnorm) 0.00035 0.00066 1.60 1.0079 0.9878 6 18 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
19 -2817.3881181469 -0.00000147163 0.00 0.00000 1.60 1.06E-03 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110367 sparsity: 99.960 %
Matrix AO F has nnz= 2080961 sparsity: 98.567 %
Matrix OAO D has nnz= 2110971 sparsity: 99.989 %
Matrix OAO F has nnz= 2111185 sparsity: 99.999 %
** Get new density
OAO gradnorm 1.061674613542057E-003
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.140973 au
-E(HOMO): -0.163382 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.022408 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0016892409 (mu = 0.00, xmax = 0.209571E-02, xnorm = 0.342376E-02, THR = 0.106167E-04)
Error of red space iteration 2: 0.0015491081 (mu = 0.00, xmax = 0.265886E-02, xnorm = 0.446410E-02, THR = 0.106167E-04)
Error of red space iteration 3: 0.0015042334 (mu = 0.00, xmax = 0.356180E-02, xnorm = 0.603351E-02, THR = 0.106167E-04)
Error of red space iteration 4: 0.0015535746 (mu = 0.00, xmax = 0.564741E-02, xnorm = 0.967400E-02, THR = 0.106167E-04)
Error went down by -0.29%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0289521295 (mu = -0.10, xmax = 0.398343E-01, xnorm = 0.727243E-01, THR = 0.106167E-04)
Error of red space iteration 6: 0.0019272101 (mu = -0.10, xmax = 0.407494E-02, xnorm = 0.717194E-02, THR = 0.106167E-04)
Error of red space iteration 7: 0.0012214151 (mu = -0.10, xmax = 0.435204E-02, xnorm = 0.766063E-02, THR = 0.106167E-04)
Error went down by 95.78%
Error of red space iteration 8: 0.0002833887 (mu = -0.10, xmax = 0.452167E-02, xnorm = 0.797062E-02, THR = 0.106167E-04)
Error of red space iteration 9: 0.0003457224 (mu = -0.10, xmax = 0.463713E-02, xnorm = 0.821635E-02, THR = 0.106167E-04)
Error of red space iteration 10: 0.0002557643 (mu = -0.10, xmax = 0.473598E-02, xnorm = 0.841334E-02, THR = 0.106167E-04)
Error went down by 9.75%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 11: 0.0007937650 (mu = -0.20, xmax = 0.398171E-02, xnorm = 0.727136E-02, THR = 0.106167E-04)
Error of red space iteration 12: 0.0005258108 (mu = -0.20, xmax = 0.364947E-02, xnorm = 0.659632E-02, THR = 0.106167E-04)
Error of red space iteration 13: 0.0006265878 (mu = -0.20, xmax = 0.297971E-02, xnorm = 0.539168E-02, THR = 0.106167E-04)
Error went down by 21.06%
Residual is not going down, increase level shift
Current level shift is -0.200000000000000
New level shift set to: -0.400000000000000
Error of red space iteration 14: 0.0010622894 (mu = -0.40, xmax = 0.219549E-02, xnorm = 0.414042E-02, THR = 0.106167E-04)
Error of red space iteration 15: 0.0010529563 (mu = -0.40, xmax = 0.183283E-02, xnorm = 0.335120E-02, THR = 0.106167E-04)
Error of red space iteration 16: 0.0009256418 (mu = -0.40, xmax = 0.146973E-02, xnorm = 0.266008E-02, THR = 0.106167E-04)
Error went down by 12.86%
Residual is not going down, increase level shift
Current level shift is -0.400000000000000
New level shift set to: -0.800000000000000
Error of red space iteration 17: 0.0011725140 (mu = -0.80, xmax = 0.876424E-03, xnorm = 0.165563E-02, THR = 0.106167E-04)
Error of red space iteration 18: 0.0015055918 (mu = -0.80, xmax = 0.837184E-03, xnorm = 0.154559E-02, THR = 0.106167E-04)
Error of red space iteration 19: 0.0005754287 (mu = -0.80, xmax = 0.763065E-03, xnorm = 0.138943E-02, THR = 0.106167E-04)
Error went down by 50.92%
Error of red space iteration 20: 0.0001083242 (mu = -0.80, xmax = 0.703176E-03, xnorm = 0.127232E-02, THR = 0.106167E-04)
Error of red space iteration 21: 0.0000750778 (mu = -0.80, xmax = 0.700498E-03, xnorm = 0.126346E-02, THR = 0.106167E-04)
Error of red space iteration 22: 0.0000205078 (mu = -0.80, xmax = 0.700844E-03, xnorm = 0.126243E-02, THR = 0.106167E-04)
Error went down by 81.07%
Error of red space iteration 23: 0.0000066446 (mu = -0.80, xmax = 0.701126E-03, xnorm = 0.126258E-02, THR = 0.106167E-04)
Newton equations converged in 23 iterations!
No. of matmuls in get_density: 253
>>> CPU Time used in SCF iteration is 39 minutes 27 seconds
>>> wall Time used in SCF iteration is 1 hour 18 minutes 57 seconds
** Get Fock matrix number 20
The Coulomb energy contribution 9530.83307521862
The Exchange energy contribution -91.2077431190170
The Fock energy contribution -9439.62533210122
KS electrons/energy: 429.99995374074575 -287.59581348243717 rel.err:-0.11E-06
0.60000 (xnorm) 0.00070 0.00126 0.80 0.9891 0.9959 6 19 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
20 -2817.3881207108 -0.00000256395 0.00 0.00000 0.80 1.02E-03 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110349 sparsity: 99.959 %
Matrix AO F has nnz= 2080881 sparsity: 98.563 %
Matrix OAO D has nnz= 2110977 sparsity: 99.989 %
Matrix OAO F has nnz= 2111183 sparsity: 99.999 %
** Get new density
OAO gradnorm 1.017308304062396E-003
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.140983 au
-E(HOMO): -0.163351 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.022368 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0015335832 (mu = 0.00, xmax = 0.205746E-02, xnorm = 0.335789E-02, THR = 0.101731E-04)
Error of red space iteration 2: 0.0013861354 (mu = 0.00, xmax = 0.266341E-02, xnorm = 0.447134E-02, THR = 0.101731E-04)
Error of red space iteration 3: 0.0015840421 (mu = 0.00, xmax = 0.370684E-02, xnorm = 0.628131E-02, THR = 0.101731E-04)
Error of red space iteration 4: 0.0015734199 (mu = 0.00, xmax = 0.600014E-02, xnorm = 0.102884E-01, THR = 0.101731E-04)
Error went down by -13.51%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0208163765 (mu = -0.10, xmax = 0.262501E-01, xnorm = 0.480912E-01, THR = 0.101731E-04)
Error of red space iteration 6: 0.0017574845 (mu = -0.10, xmax = 0.389648E-02, xnorm = 0.683979E-02, THR = 0.101731E-04)
Error of red space iteration 7: 0.0014145416 (mu = -0.10, xmax = 0.424225E-02, xnorm = 0.745731E-02, THR = 0.101731E-04)
Error went down by 93.20%
Error of red space iteration 8: 0.0002773571 (mu = -0.10, xmax = 0.444553E-02, xnorm = 0.783363E-02, THR = 0.101731E-04)
Error of red space iteration 9: 0.0003688637 (mu = -0.10, xmax = 0.456401E-02, xnorm = 0.808295E-02, THR = 0.101731E-04)
Error of red space iteration 10: 0.0002132114 (mu = -0.10, xmax = 0.465331E-02, xnorm = 0.826459E-02, THR = 0.101731E-04)
Error went down by 23.13%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 11: 0.0007802776 (mu = -0.20, xmax = 0.390375E-02, xnorm = 0.712692E-02, THR = 0.101731E-04)
Error of red space iteration 12: 0.0005314315 (mu = -0.20, xmax = 0.358231E-02, xnorm = 0.647217E-02, THR = 0.101731E-04)
Error of red space iteration 13: 0.0007160330 (mu = -0.20, xmax = 0.294623E-02, xnorm = 0.532915E-02, THR = 0.101731E-04)
Error went down by 8.23%
Residual is not going down, increase level shift
Current level shift is -0.200000000000000
New level shift set to: -0.400000000000000
Error of red space iteration 14: 0.0010884582 (mu = -0.40, xmax = 0.216726E-02, xnorm = 0.408523E-02, THR = 0.101731E-04)
Error of red space iteration 15: 0.0012079146 (mu = -0.40, xmax = 0.180642E-02, xnorm = 0.330014E-02, THR = 0.101731E-04)
Error of red space iteration 16: 0.0010495398 (mu = -0.40, xmax = 0.145669E-02, xnorm = 0.263298E-02, THR = 0.101731E-04)
Error went down by 3.58%
Residual is not going down, increase level shift
Current level shift is -0.400000000000000
New level shift set to: -0.800000000000000
Error of red space iteration 17: 0.0011737617 (mu = -0.80, xmax = 0.858876E-03, xnorm = 0.161869E-02, THR = 0.101731E-04)
Error of red space iteration 18: 0.0015647236 (mu = -0.80, xmax = 0.829235E-03, xnorm = 0.152885E-02, THR = 0.101731E-04)
Error of red space iteration 19: 0.0006096197 (mu = -0.80, xmax = 0.756466E-03, xnorm = 0.137254E-02, THR = 0.101731E-04)
Error went down by 48.06%
Residual is not going down, increase level shift
Current level shift is -0.800000000000000
New level shift set to: -1.60000000000000
Error of red space iteration 20: 0.0008815355 (mu = -1.60, xmax = 0.471426E-03, xnorm = 0.901714E-03, THR = 0.101731E-04)
Error of red space iteration 21: 0.0011465779 (mu = -1.60, xmax = 0.360489E-03, xnorm = 0.661431E-03, THR = 0.101731E-04)
Error of red space iteration 22: 0.0000695895 (mu = -1.60, xmax = 0.348240E-03, xnorm = 0.628944E-03, THR = 0.101731E-04)
Error went down by 92.11%
Error of red space iteration 23: 0.0000227053 (mu = -1.60, xmax = 0.347410E-03, xnorm = 0.624525E-03, THR = 0.101731E-04)
Error of red space iteration 24: 0.0000132012 (mu = -1.60, xmax = 0.347433E-03, xnorm = 0.624419E-03, THR = 0.101731E-04)
Error of red space iteration 25: 0.0000025695 (mu = -1.60, xmax = 0.347500E-03, xnorm = 0.624474E-03, THR = 0.101731E-04)
Newton equations converged in 25 iterations!
No. of matmuls in get_density: 273
>>> CPU Time used in SCF iteration is 39 minutes 54 seconds
>>> wall Time used in SCF iteration is 1 hour 19 minutes 51 seconds
** Get Fock matrix number 21
The Coulomb energy contribution 9530.83181291724
The Exchange energy contribution -91.2077224174589
The Fock energy contribution -9439.62409049831
KS electrons/energy: 429.99995373780047 -287.59573778565169 rel.err:-0.11E-06
0.60000 (xnorm) 0.00035 0.00062 1.60 1.0172 0.9989 6 20 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
21 -2817.3881219894 -0.00000127855 0.00 0.00000 1.60 9.99E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110347 sparsity: 99.959 %
Matrix AO F has nnz= 2080846 sparsity: 98.562 %
Matrix OAO D has nnz= 2110997 sparsity: 99.990 %
Matrix OAO F has nnz= 2111185 sparsity: 99.999 %
** Get new density
OAO gradnorm 9.987352549591091E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.140989 au
-E(HOMO): -0.163340 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.022351 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0014588527 (mu = 0.00, xmax = 0.203915E-02, xnorm = 0.332602E-02, THR = 0.998735E-06)
Error of red space iteration 2: 0.0012331212 (mu = 0.00, xmax = 0.266628E-02, xnorm = 0.447485E-02, THR = 0.998735E-06)
Error of red space iteration 3: 0.0013822917 (mu = 0.00, xmax = 0.403985E-02, xnorm = 0.685142E-02, THR = 0.998735E-06)
Error of red space iteration 4: 0.0018043631 (mu = 0.00, xmax = 0.711722E-02, xnorm = 0.122501E-01, THR = 0.998735E-06)
Error went down by -46.32%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0091856742 (mu = -0.10, xmax = 0.139732E-01, xnorm = 0.258428E-01, THR = 0.998735E-06)
Error of red space iteration 6: 0.0012328274 (mu = -0.10, xmax = 0.400491E-02, xnorm = 0.701875E-02, THR = 0.998735E-06)
Error of red space iteration 7: 0.0012238970 (mu = -0.10, xmax = 0.436059E-02, xnorm = 0.767178E-02, THR = 0.998735E-06)
Error went down by 86.68%
Error of red space iteration 8: 0.0003442841 (mu = -0.10, xmax = 0.450980E-02, xnorm = 0.795289E-02, THR = 0.998735E-06)
Error of red space iteration 9: 0.0002398362 (mu = -0.10, xmax = 0.459675E-02, xnorm = 0.813225E-02, THR = 0.998735E-06)
Error of red space iteration 10: 0.0001712016 (mu = -0.10, xmax = 0.466911E-02, xnorm = 0.828675E-02, THR = 0.998735E-06)
Error went down by 50.27%
Error of red space iteration 11: 0.0001658995 (mu = -0.10, xmax = 0.473856E-02, xnorm = 0.842102E-02, THR = 0.998735E-06)
Error of red space iteration 12: 0.0000667945 (mu = -0.10, xmax = 0.482135E-02, xnorm = 0.857429E-02, THR = 0.998735E-06)
Error of red space iteration 13: 0.0000448719 (mu = -0.10, xmax = 0.486846E-02, xnorm = 0.866138E-02, THR = 0.998735E-06)
Error went down by 72.95%
Error of red space iteration 14: 0.0000269916 (mu = -0.10, xmax = 0.488958E-02, xnorm = 0.870069E-02, THR = 0.998735E-06)
Error of red space iteration 15: 0.0000194966 (mu = -0.10, xmax = 0.490144E-02, xnorm = 0.872182E-02, THR = 0.998735E-06)
Error of red space iteration 16: 0.0000084283 (mu = -0.10, xmax = 0.490763E-02, xnorm = 0.873253E-02, THR = 0.998735E-06)
Error went down by 68.77%
Error of red space iteration 17: 0.0000055055 (mu = -0.10, xmax = 0.491120E-02, xnorm = 0.873888E-02, THR = 0.998735E-06)
Error of red space iteration 18: 0.0000044887 (mu = -0.10, xmax = 0.491349E-02, xnorm = 0.874298E-02, THR = 0.998735E-06)
Error of red space iteration 19: 0.0000030147 (mu = -0.10, xmax = 0.491503E-02, xnorm = 0.874569E-02, THR = 0.998735E-06)
Error went down by 45.24%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 20: 0.0008608094 (mu = -0.20, xmax = 0.406901E-02, xnorm = 0.743739E-02, THR = 0.998735E-06)
Error of red space iteration 21: 0.0005338233 (mu = -0.20, xmax = 0.366125E-02, xnorm = 0.661930E-02, THR = 0.998735E-06)
Error of red space iteration 22: 0.0003947824 (mu = -0.20, xmax = 0.290514E-02, xnorm = 0.525966E-02, THR = 0.998735E-06)
Error went down by 54.14%
Error of red space iteration 23: 0.0002877259 (mu = -0.20, xmax = 0.266993E-02, xnorm = 0.479789E-02, THR = 0.998735E-06)
Error of red space iteration 24: 0.0002626570 (mu = -0.20, xmax = 0.262443E-02, xnorm = 0.469605E-02, THR = 0.998735E-06)
Error of red space iteration 25: 0.0000936253 (mu = -0.20, xmax = 0.261237E-02, xnorm = 0.466484E-02, THR = 0.998735E-06)
Error went down by 67.46%
Error of red space iteration 26: 0.0000325357 (mu = -0.20, xmax = 0.260984E-02, xnorm = 0.465610E-02, THR = 0.998735E-06)
Error of red space iteration 27: 0.0000167403 (mu = -0.20, xmax = 0.261008E-02, xnorm = 0.465443E-02, THR = 0.998735E-06)
Error of red space iteration 28: 0.0000118560 (mu = -0.20, xmax = 0.261064E-02, xnorm = 0.465451E-02, THR = 0.998735E-06)
Error went down by 63.56%
Error of red space iteration 29: 0.0000076987 (mu = -0.20, xmax = 0.261102E-02, xnorm = 0.465494E-02, THR = 0.998735E-06)
Error of red space iteration 30: 0.0000037242 (mu = -0.20, xmax = 0.261127E-02, xnorm = 0.465534E-02, THR = 0.998735E-06)
Error of red space iteration 31: 0.0000013114 (mu = -0.20, xmax = 0.261148E-02, xnorm = 0.465570E-02, THR = 0.998735E-06)
Error went down by 82.97%
Error of red space iteration 32: 0.0000005967 (mu = -0.20, xmax = 0.261161E-02, xnorm = 0.465594E-02, THR = 0.998735E-06)
Newton equations converged in 32 iterations!
No. of matmuls in get_density: 344
>>> CPU Time used in SCF iteration is 41 minutes 16 seconds
>>> wall Time used in SCF iteration is 1 hour 22 minutes 34 seconds
** Get Fock matrix number 22
The Coulomb energy contribution 9530.82727581620
The Exchange energy contribution -91.2077960020290
The Fock energy contribution -9439.61947982059
KS electrons/energy: 429.99995371913622 -287.59582368849709 rel.err:-0.11E-06
0.60000 (xnorm) 0.00261 0.00466 0.20 0.9965 0.9992 6 21 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
22 -2817.3881309350 -0.00000894562 0.00 0.00000 0.20 9.47E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110327 sparsity: 99.958 %
Matrix AO F has nnz= 2080563 sparsity: 98.548 %
Matrix OAO D has nnz= 2111005 sparsity: 99.990 %
Matrix OAO F has nnz= 2111185 sparsity: 99.999 %
** Get new density
OAO gradnorm 9.474938293269781E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141033 au
-E(HOMO): -0.163212 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.022180 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0013593464 (mu = 0.00, xmax = 0.191775E-02, xnorm = 0.311835E-02, THR = 0.947494E-06)
Error of red space iteration 2: 0.0011279087 (mu = 0.00, xmax = 0.251892E-02, xnorm = 0.421628E-02, THR = 0.947494E-06)
Error of red space iteration 3: 0.0011670334 (mu = 0.00, xmax = 0.379225E-02, xnorm = 0.640995E-02, THR = 0.947494E-06)
Error of red space iteration 4: 0.0013950796 (mu = 0.00, xmax = 0.732325E-02, xnorm = 0.126026E-01, THR = 0.947494E-06)
Error went down by -23.69%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0051580859 (mu = -0.10, xmax = 0.107308E-01, xnorm = 0.198880E-01, THR = 0.947494E-06)
Error of red space iteration 6: 0.0006109030 (mu = -0.10, xmax = 0.399160E-02, xnorm = 0.698450E-02, THR = 0.947494E-06)
Error of red space iteration 7: 0.0005079642 (mu = -0.10, xmax = 0.423898E-02, xnorm = 0.745181E-02, THR = 0.947494E-06)
Error went down by 90.15%
Error of red space iteration 8: 0.0003683053 (mu = -0.10, xmax = 0.433400E-02, xnorm = 0.763292E-02, THR = 0.947494E-06)
Error of red space iteration 9: 0.0002580333 (mu = -0.10, xmax = 0.438596E-02, xnorm = 0.774372E-02, THR = 0.947494E-06)
Error of red space iteration 10: 0.0001061172 (mu = -0.10, xmax = 0.444302E-02, xnorm = 0.786682E-02, THR = 0.947494E-06)
Error went down by 71.19%
Error of red space iteration 11: 0.0001100811 (mu = -0.10, xmax = 0.450709E-02, xnorm = 0.799143E-02, THR = 0.947494E-06)
Error of red space iteration 12: 0.0000778895 (mu = -0.10, xmax = 0.457175E-02, xnorm = 0.811116E-02, THR = 0.947494E-06)
Error of red space iteration 13: 0.0000477270 (mu = -0.10, xmax = 0.460798E-02, xnorm = 0.817783E-02, THR = 0.947494E-06)
Error went down by 56.64%
Error of red space iteration 14: 0.0000186660 (mu = -0.10, xmax = 0.462756E-02, xnorm = 0.821406E-02, THR = 0.947494E-06)
Error of red space iteration 15: 0.0000118101 (mu = -0.10, xmax = 0.463785E-02, xnorm = 0.823238E-02, THR = 0.947494E-06)
Error of red space iteration 16: 0.0000073579 (mu = -0.10, xmax = 0.464325E-02, xnorm = 0.824160E-02, THR = 0.947494E-06)
Error went down by 60.58%
Error of red space iteration 17: 0.0000062290 (mu = -0.10, xmax = 0.464584E-02, xnorm = 0.824613E-02, THR = 0.947494E-06)
Error of red space iteration 18: 0.0000027795 (mu = -0.10, xmax = 0.464745E-02, xnorm = 0.824898E-02, THR = 0.947494E-06)
Error of red space iteration 19: 0.0000019447 (mu = -0.10, xmax = 0.464853E-02, xnorm = 0.825084E-02, THR = 0.947494E-06)
Error went down by 68.78%
Error of red space iteration 20: 0.0000013611 (mu = -0.10, xmax = 0.464926E-02, xnorm = 0.825212E-02, THR = 0.947494E-06)
Error of red space iteration 21: 0.0000008857 (mu = -0.10, xmax = 0.464977E-02, xnorm = 0.825305E-02, THR = 0.947494E-06)
Newton equations converged in 21 iterations!
No. of matmuls in get_density: 234
>>> CPU Time used in SCF iteration is 39 minutes 34 seconds
>>> wall Time used in SCF iteration is 1 hour 19 minutes 10 seconds
** Get Fock matrix number 23
The Coulomb energy contribution 9530.81394750492
The Exchange energy contribution -91.2077814664896
The Fock energy contribution -9439.60616604265
KS electrons/energy: 429.99995368273517 -287.59554967323845 rel.err:-0.11E-06
0.60000 (xnorm) 0.00465 0.00825 0.10 0.9951 0.9988 6 22 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
23 -2817.3881453952 -0.00001446015 0.00 0.00000 0.10 9.13E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110345 sparsity: 99.959 %
Matrix AO F has nnz= 2080013 sparsity: 98.522 %
Matrix OAO D has nnz= 2111017 sparsity: 99.991 %
Matrix OAO F has nnz= 2111183 sparsity: 99.999 %
** Get new density
OAO gradnorm 9.132506273922374E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141115 au
-E(HOMO): -0.162967 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.021852 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0012426817 (mu = 0.00, xmax = 0.171271E-02, xnorm = 0.278130E-02, THR = 0.913251E-06)
Error of red space iteration 2: 0.0010261974 (mu = 0.00, xmax = 0.225210E-02, xnorm = 0.376852E-02, THR = 0.913251E-06)
Error of red space iteration 3: 0.0010686167 (mu = 0.00, xmax = 0.314271E-02, xnorm = 0.529386E-02, THR = 0.913251E-06)
Error of red space iteration 4: 0.0014011993 (mu = 0.00, xmax = 0.517452E-02, xnorm = 0.884351E-02, THR = 0.913251E-06)
Error went down by -36.54%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0062912231 (mu = -0.10, xmax = 0.985336E-02, xnorm = 0.181896E-01, THR = 0.913251E-06)
Error of red space iteration 6: 0.0005899868 (mu = -0.10, xmax = 0.319389E-02, xnorm = 0.556772E-02, THR = 0.913251E-06)
Error of red space iteration 7: 0.0007870460 (mu = -0.10, xmax = 0.374011E-02, xnorm = 0.655512E-02, THR = 0.913251E-06)
Error went down by 87.49%
Error of red space iteration 8: 0.0004028904 (mu = -0.10, xmax = 0.391641E-02, xnorm = 0.688177E-02, THR = 0.913251E-06)
Error of red space iteration 9: 0.0001798607 (mu = -0.10, xmax = 0.399360E-02, xnorm = 0.704294E-02, THR = 0.913251E-06)
Error of red space iteration 10: 0.0000765091 (mu = -0.10, xmax = 0.403960E-02, xnorm = 0.714507E-02, THR = 0.913251E-06)
Error went down by 81.01%
Error of red space iteration 11: 0.0000840879 (mu = -0.10, xmax = 0.407634E-02, xnorm = 0.721689E-02, THR = 0.913251E-06)
Error of red space iteration 12: 0.0000514875 (mu = -0.10, xmax = 0.410520E-02, xnorm = 0.727186E-02, THR = 0.913251E-06)
Error of red space iteration 13: 0.0000310922 (mu = -0.10, xmax = 0.412803E-02, xnorm = 0.731600E-02, THR = 0.913251E-06)
Error went down by 63.02%
Error of red space iteration 14: 0.0000212554 (mu = -0.10, xmax = 0.414137E-02, xnorm = 0.734153E-02, THR = 0.913251E-06)
Error of red space iteration 15: 0.0000155256 (mu = -0.10, xmax = 0.415130E-02, xnorm = 0.735978E-02, THR = 0.913251E-06)
Error of red space iteration 16: 0.0000086905 (mu = -0.10, xmax = 0.415701E-02, xnorm = 0.737018E-02, THR = 0.913251E-06)
Error went down by 59.11%
Error of red space iteration 17: 0.0000055120 (mu = -0.10, xmax = 0.416054E-02, xnorm = 0.737666E-02, THR = 0.913251E-06)
Error of red space iteration 18: 0.0000031593 (mu = -0.10, xmax = 0.416284E-02, xnorm = 0.738087E-02, THR = 0.913251E-06)
Error of red space iteration 19: 0.0000023096 (mu = -0.10, xmax = 0.416427E-02, xnorm = 0.738339E-02, THR = 0.913251E-06)
Error went down by 58.10%
Error of red space iteration 20: 0.0000012954 (mu = -0.10, xmax = 0.416507E-02, xnorm = 0.738482E-02, THR = 0.913251E-06)
Error of red space iteration 21: 0.0000007212 (mu = -0.10, xmax = 0.416562E-02, xnorm = 0.738583E-02, THR = 0.913251E-06)
Newton equations converged in 21 iterations!
No. of matmuls in get_density: 234
>>> CPU Time used in SCF iteration is 39 minutes 45 seconds
>>> wall Time used in SCF iteration is 1 hour 19 minutes 32 seconds
** Get Fock matrix number 24
The Coulomb energy contribution 9530.80164199334
The Exchange energy contribution -91.2078642203950
The Fock energy contribution -9439.59377778027
KS electrons/energy: 429.99995365263396 -287.59555294955976 rel.err:-0.11E-06
0.60000 (xnorm) 0.00417 0.00739 0.10 0.9939 0.9985 6 23 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
24 -2817.3881569717 -0.00001157649 0.00 0.00000 0.10 7.95E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110369 sparsity: 99.960 %
Matrix AO F has nnz= 2079578 sparsity: 98.502 %
Matrix OAO D has nnz= 2110983 sparsity: 99.989 %
Matrix OAO F has nnz= 2111185 sparsity: 99.999 %
** Get new density
OAO gradnorm 7.951623529069618E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141190 au
-E(HOMO): -0.162809 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.021619 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0010910778 (mu = 0.00, xmax = 0.154402E-02, xnorm = 0.249859E-02, THR = 0.795162E-06)
Error of red space iteration 2: 0.0009085125 (mu = 0.00, xmax = 0.205091E-02, xnorm = 0.341518E-02, THR = 0.795162E-06)
Error of red space iteration 3: 0.0009383295 (mu = 0.00, xmax = 0.294326E-02, xnorm = 0.493910E-02, THR = 0.795162E-06)
Error of red space iteration 4: 0.0011378326 (mu = 0.00, xmax = 0.526018E-02, xnorm = 0.897388E-02, THR = 0.795162E-06)
Error went down by -25.24%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0036665589 (mu = -0.10, xmax = 0.651461E-02, xnorm = 0.120550E-01, THR = 0.795162E-06)
Error of red space iteration 6: 0.0004416248 (mu = -0.10, xmax = 0.293837E-02, xnorm = 0.509751E-02, THR = 0.795162E-06)
Error of red space iteration 7: 0.0005304543 (mu = -0.10, xmax = 0.344700E-02, xnorm = 0.601602E-02, THR = 0.795162E-06)
Error went down by 85.53%
Error of red space iteration 8: 0.0003326249 (mu = -0.10, xmax = 0.358857E-02, xnorm = 0.627938E-02, THR = 0.795162E-06)
Error of red space iteration 9: 0.0001990618 (mu = -0.10, xmax = 0.364763E-02, xnorm = 0.640470E-02, THR = 0.795162E-06)
Error of red space iteration 10: 0.0000726571 (mu = -0.10, xmax = 0.368179E-02, xnorm = 0.648100E-02, THR = 0.795162E-06)
Error went down by 78.16%
Error of red space iteration 11: 0.0000700707 (mu = -0.10, xmax = 0.371227E-02, xnorm = 0.654091E-02, THR = 0.795162E-06)
Error of red space iteration 12: 0.0000461911 (mu = -0.10, xmax = 0.373791E-02, xnorm = 0.658929E-02, THR = 0.795162E-06)
Error of red space iteration 13: 0.0000329963 (mu = -0.10, xmax = 0.375723E-02, xnorm = 0.662630E-02, THR = 0.795162E-06)
Error went down by 52.91%
Error of red space iteration 14: 0.0000172759 (mu = -0.10, xmax = 0.376966E-02, xnorm = 0.664996E-02, THR = 0.795162E-06)
Error of red space iteration 15: 0.0000121818 (mu = -0.10, xmax = 0.377965E-02, xnorm = 0.666826E-02, THR = 0.795162E-06)
Error of red space iteration 16: 0.0000071356 (mu = -0.10, xmax = 0.378527E-02, xnorm = 0.667833E-02, THR = 0.795162E-06)
Error went down by 58.70%
Error of red space iteration 17: 0.0000049501 (mu = -0.10, xmax = 0.378858E-02, xnorm = 0.668435E-02, THR = 0.795162E-06)
Error of red space iteration 18: 0.0000025768 (mu = -0.10, xmax = 0.379058E-02, xnorm = 0.668796E-02, THR = 0.795162E-06)
Error of red space iteration 19: 0.0000016990 (mu = -0.10, xmax = 0.379182E-02, xnorm = 0.669013E-02, THR = 0.795162E-06)
Error went down by 65.68%
Error of red space iteration 20: 0.0000011285 (mu = -0.10, xmax = 0.379250E-02, xnorm = 0.669131E-02, THR = 0.795162E-06)
Error of red space iteration 21: 0.0000007002 (mu = -0.10, xmax = 0.379293E-02, xnorm = 0.669208E-02, THR = 0.795162E-06)
Newton equations converged in 21 iterations!
No. of matmuls in get_density: 234
>>> CPU Time used in SCF iteration is 39 minutes 51 seconds
>>> wall Time used in SCF iteration is 1 hour 19 minutes 45 seconds
** Get Fock matrix number 25
The Coulomb energy contribution 9530.79566807880
The Exchange energy contribution -91.2079604479508
The Fock energy contribution -9439.58770763711
KS electrons/energy: 429.99995363282585 -287.59564807824364 rel.err:-0.11E-06
0.60000 (xnorm) 0.00379 0.00669 0.10 0.9963 0.9989 6 24 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
25 -2817.3881664239 -0.00000945228 0.00 0.00000 0.10 7.08E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110333 sparsity: 99.959 %
Matrix AO F has nnz= 2079315 sparsity: 98.489 %
Matrix OAO D has nnz= 2110995 sparsity: 99.990 %
Matrix OAO F has nnz= 2111187 sparsity: 99.999 %
** Get new density
OAO gradnorm 7.081124641062927E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141255 au
-E(HOMO): -0.162606 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.021352 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0009862573 (mu = 0.00, xmax = 0.139327E-02, xnorm = 0.225599E-02, THR = 0.708112E-06)
Error of red space iteration 2: 0.0008269954 (mu = 0.00, xmax = 0.184036E-02, xnorm = 0.306551E-02, THR = 0.708112E-06)
Error of red space iteration 3: 0.0008822218 (mu = 0.00, xmax = 0.264978E-02, xnorm = 0.444815E-02, THR = 0.708112E-06)
Error of red space iteration 4: 0.0011506488 (mu = 0.00, xmax = 0.443694E-02, xnorm = 0.755768E-02, THR = 0.708112E-06)
Error went down by -39.14%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0039985708 (mu = -0.10, xmax = 0.538993E-02, xnorm = 0.997750E-02, THR = 0.708112E-06)
Error of red space iteration 6: 0.0004856470 (mu = -0.10, xmax = 0.251286E-02, xnorm = 0.435369E-02, THR = 0.708112E-06)
Error of red space iteration 7: 0.0007640755 (mu = -0.10, xmax = 0.307680E-02, xnorm = 0.536723E-02, THR = 0.708112E-06)
Error went down by 80.89%
Error of red space iteration 8: 0.0003229195 (mu = -0.10, xmax = 0.323614E-02, xnorm = 0.566008E-02, THR = 0.708112E-06)
Error of red space iteration 9: 0.0001340859 (mu = -0.10, xmax = 0.331107E-02, xnorm = 0.581554E-02, THR = 0.708112E-06)
Error of red space iteration 10: 0.0000598340 (mu = -0.10, xmax = 0.334438E-02, xnorm = 0.588999E-02, THR = 0.708112E-06)
Error went down by 81.47%
Error of red space iteration 11: 0.0000623695 (mu = -0.10, xmax = 0.337086E-02, xnorm = 0.594212E-02, THR = 0.708112E-06)
Error of red space iteration 12: 0.0000406639 (mu = -0.10, xmax = 0.339024E-02, xnorm = 0.597927E-02, THR = 0.708112E-06)
Error of red space iteration 13: 0.0000261379 (mu = -0.10, xmax = 0.340589E-02, xnorm = 0.600987E-02, THR = 0.708112E-06)
Error went down by 58.09%
Error of red space iteration 14: 0.0000168401 (mu = -0.10, xmax = 0.341554E-02, xnorm = 0.602849E-02, THR = 0.708112E-06)
Error of red space iteration 15: 0.0000128916 (mu = -0.10, xmax = 0.342406E-02, xnorm = 0.604420E-02, THR = 0.708112E-06)
Error of red space iteration 16: 0.0000072677 (mu = -0.10, xmax = 0.342890E-02, xnorm = 0.605303E-02, THR = 0.708112E-06)
Error went down by 56.84%
Error of red space iteration 17: 0.0000044198 (mu = -0.10, xmax = 0.343226E-02, xnorm = 0.605921E-02, THR = 0.708112E-06)
Error of red space iteration 18: 0.0000027533 (mu = -0.10, xmax = 0.343436E-02, xnorm = 0.606301E-02, THR = 0.708112E-06)
Error of red space iteration 19: 0.0000019536 (mu = -0.10, xmax = 0.343564E-02, xnorm = 0.606525E-02, THR = 0.708112E-06)
Error went down by 55.80%
Error of red space iteration 20: 0.0000010774 (mu = -0.10, xmax = 0.343632E-02, xnorm = 0.606645E-02, THR = 0.708112E-06)
Error of red space iteration 21: 0.0000006003 (mu = -0.10, xmax = 0.343677E-02, xnorm = 0.606726E-02, THR = 0.708112E-06)
Newton equations converged in 21 iterations!
No. of matmuls in get_density: 234
>>> CPU Time used in SCF iteration is 39 minutes 53 seconds
>>> wall Time used in SCF iteration is 1 hour 19 minutes 48 seconds
** Get Fock matrix number 26
The Coulomb energy contribution 9530.79070314450
The Exchange energy contribution -91.2080275430571
The Fock energy contribution -9439.58267560065
KS electrons/energy: 429.99995361321385 -287.59570492228897 rel.err:-0.11E-06
0.60000 (xnorm) 0.00344 0.00607 0.10 0.9933 0.9987 6 25 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
26 -2817.3881741566 -0.00000773269 0.00 0.00000 0.10 6.95E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110327 sparsity: 99.958 %
Matrix AO F has nnz= 2078822 sparsity: 98.466 %
Matrix OAO D has nnz= 2110985 sparsity: 99.989 %
Matrix OAO F has nnz= 2111187 sparsity: 99.999 %
** Get new density
OAO gradnorm 6.952843336597168E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141294 au
-E(HOMO): -0.162465 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.021170 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0009123026 (mu = 0.00, xmax = 0.127226E-02, xnorm = 0.205837E-02, THR = 0.695284E-06)
Error of red space iteration 2: 0.0007559286 (mu = 0.00, xmax = 0.168123E-02, xnorm = 0.279816E-02, THR = 0.695284E-06)
Error of red space iteration 3: 0.0007581386 (mu = 0.00, xmax = 0.232596E-02, xnorm = 0.389590E-02, THR = 0.695284E-06)
Error of red space iteration 4: 0.0008182241 (mu = 0.00, xmax = 0.407821E-02, xnorm = 0.693687E-02, THR = 0.695284E-06)
Error went down by -8.24%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0025973596 (mu = -0.10, xmax = 0.506184E-02, xnorm = 0.933834E-02, THR = 0.695284E-06)
Error of red space iteration 6: 0.0003026821 (mu = -0.10, xmax = 0.233068E-02, xnorm = 0.403677E-02, THR = 0.695284E-06)
Error of red space iteration 7: 0.0003007369 (mu = -0.10, xmax = 0.286514E-02, xnorm = 0.499178E-02, THR = 0.695284E-06)
Error went down by 88.42%
Error of red space iteration 8: 0.0002231543 (mu = -0.10, xmax = 0.300552E-02, xnorm = 0.525392E-02, THR = 0.695284E-06)
Error of red space iteration 9: 0.0001790596 (mu = -0.10, xmax = 0.305835E-02, xnorm = 0.536807E-02, THR = 0.695284E-06)
Error of red space iteration 10: 0.0000600856 (mu = -0.10, xmax = 0.308142E-02, xnorm = 0.541885E-02, THR = 0.695284E-06)
Error went down by 73.07%
Error of red space iteration 11: 0.0000427960 (mu = -0.10, xmax = 0.310301E-02, xnorm = 0.546110E-02, THR = 0.695284E-06)
Error of red space iteration 12: 0.0000314641 (mu = -0.10, xmax = 0.311741E-02, xnorm = 0.548916E-02, THR = 0.695284E-06)
Error of red space iteration 13: 0.0000195045 (mu = -0.10, xmax = 0.312876E-02, xnorm = 0.551164E-02, THR = 0.695284E-06)
Error went down by 54.42%
Error of red space iteration 14: 0.0000130252 (mu = -0.10, xmax = 0.313639E-02, xnorm = 0.552617E-02, THR = 0.695284E-06)
Error of red space iteration 15: 0.0000082784 (mu = -0.10, xmax = 0.314292E-02, xnorm = 0.553823E-02, THR = 0.695284E-06)
Error of red space iteration 16: 0.0000061886 (mu = -0.10, xmax = 0.314674E-02, xnorm = 0.554526E-02, THR = 0.695284E-06)
Error went down by 52.49%
Error of red space iteration 17: 0.0000040949 (mu = -0.10, xmax = 0.314935E-02, xnorm = 0.555009E-02, THR = 0.695284E-06)
Error of red space iteration 18: 0.0000024465 (mu = -0.10, xmax = 0.315106E-02, xnorm = 0.555316E-02, THR = 0.695284E-06)
Error of red space iteration 19: 0.0000012655 (mu = -0.10, xmax = 0.315212E-02, xnorm = 0.555502E-02, THR = 0.695284E-06)
Error went down by 69.10%
Error of red space iteration 20: 0.0000009552 (mu = -0.10, xmax = 0.315270E-02, xnorm = 0.555605E-02, THR = 0.695284E-06)
Error of red space iteration 21: 0.0000005155 (mu = -0.10, xmax = 0.315303E-02, xnorm = 0.555663E-02, THR = 0.695284E-06)
Newton equations converged in 21 iterations!
No. of matmuls in get_density: 234
>>> CPU Time used in SCF iteration is 39 minutes 36 seconds
>>> wall Time used in SCF iteration is 1 hour 19 minutes 14 seconds
** Get Fock matrix number 27
The Coulomb energy contribution 9530.78301564726
The Exchange energy contribution -91.2080574203190
The Fock energy contribution -9439.57495822842
KS electrons/energy: 429.99995359330910 -287.59563673394331 rel.err:-0.11E-06
0.60000 (xnorm) 0.00315 0.00556 0.10 0.9907 0.9988 6 26 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
27 -2817.3881806271 -0.00000647047 0.00 0.00000 0.10 6.51E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110294 sparsity: 99.957 %
Matrix AO F has nnz= 2078369 sparsity: 98.444 %
Matrix OAO D has nnz= 2110998 sparsity: 99.990 %
Matrix OAO F has nnz= 2111187 sparsity: 99.999 %
** Get new density
OAO gradnorm 6.510310106733715E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141348 au
-E(HOMO): -0.162316 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.020969 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0008304252 (mu = 0.00, xmax = 0.116232E-02, xnorm = 0.188229E-02, THR = 0.651031E-06)
Error of red space iteration 2: 0.0006868985 (mu = 0.00, xmax = 0.154666E-02, xnorm = 0.257999E-02, THR = 0.651031E-06)
Error of red space iteration 3: 0.0006996454 (mu = 0.00, xmax = 0.213450E-02, xnorm = 0.357718E-02, THR = 0.651031E-06)
Error of red space iteration 4: 0.0007799323 (mu = 0.00, xmax = 0.359483E-02, xnorm = 0.611340E-02, THR = 0.651031E-06)
Error went down by -13.54%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0025522844 (mu = -0.10, xmax = 0.447409E-02, xnorm = 0.827066E-02, THR = 0.651031E-06)
Error of red space iteration 6: 0.0002814163 (mu = -0.10, xmax = 0.208343E-02, xnorm = 0.360707E-02, THR = 0.651031E-06)
Error of red space iteration 7: 0.0003272508 (mu = -0.10, xmax = 0.261691E-02, xnorm = 0.456195E-02, THR = 0.651031E-06)
Error went down by 87.18%
Error of red space iteration 8: 0.0002453368 (mu = -0.10, xmax = 0.275151E-02, xnorm = 0.481206E-02, THR = 0.651031E-06)
Error of red space iteration 9: 0.0001585144 (mu = -0.10, xmax = 0.280447E-02, xnorm = 0.492460E-02, THR = 0.651031E-06)
Error of red space iteration 10: 0.0000553598 (mu = -0.10, xmax = 0.282639E-02, xnorm = 0.497357E-02, THR = 0.651031E-06)
Error went down by 77.44%
Error of red space iteration 11: 0.0000505694 (mu = -0.10, xmax = 0.284367E-02, xnorm = 0.500803E-02, THR = 0.651031E-06)
Error of red space iteration 12: 0.0000316324 (mu = -0.10, xmax = 0.285492E-02, xnorm = 0.503011E-02, THR = 0.651031E-06)
Error of red space iteration 13: 0.0000171531 (mu = -0.10, xmax = 0.286397E-02, xnorm = 0.504844E-02, THR = 0.651031E-06)
Error went down by 66.08%
Error of red space iteration 14: 0.0000093195 (mu = -0.10, xmax = 0.287020E-02, xnorm = 0.506064E-02, THR = 0.651031E-06)
Error of red space iteration 15: 0.0000066001 (mu = -0.10, xmax = 0.287593E-02, xnorm = 0.507133E-02, THR = 0.651031E-06)
Error of red space iteration 16: 0.0000048178 (mu = -0.10, xmax = 0.287934E-02, xnorm = 0.507767E-02, THR = 0.651031E-06)
Error went down by 48.30%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 17: 0.0004988414 (mu = -0.20, xmax = 0.238345E-02, xnorm = 0.431713E-02, THR = 0.651031E-06)
Error of red space iteration 18: 0.0003111928 (mu = -0.20, xmax = 0.214072E-02, xnorm = 0.383635E-02, THR = 0.651031E-06)
Error of red space iteration 19: 0.0002273394 (mu = -0.20, xmax = 0.168689E-02, xnorm = 0.302839E-02, THR = 0.651031E-06)
Error went down by 54.43%
Error of red space iteration 20: 0.0001616131 (mu = -0.20, xmax = 0.154200E-02, xnorm = 0.274769E-02, THR = 0.651031E-06)
Error of red space iteration 21: 0.0001535267 (mu = -0.20, xmax = 0.151456E-02, xnorm = 0.268687E-02, THR = 0.651031E-06)
Error of red space iteration 22: 0.0000551252 (mu = -0.20, xmax = 0.150744E-02, xnorm = 0.266855E-02, THR = 0.651031E-06)
Error went down by 65.89%
Error of red space iteration 23: 0.0000185579 (mu = -0.20, xmax = 0.150587E-02, xnorm = 0.266318E-02, THR = 0.651031E-06)
Error of red space iteration 24: 0.0000094869 (mu = -0.20, xmax = 0.150598E-02, xnorm = 0.266201E-02, THR = 0.651031E-06)
Error of red space iteration 25: 0.0000065473 (mu = -0.20, xmax = 0.150628E-02, xnorm = 0.266188E-02, THR = 0.651031E-06)
Error went down by 64.72%
Error of red space iteration 26: 0.0000043059 (mu = -0.20, xmax = 0.150648E-02, xnorm = 0.266202E-02, THR = 0.651031E-06)
Error of red space iteration 27: 0.0000021914 (mu = -0.20, xmax = 0.150661E-02, xnorm = 0.266218E-02, THR = 0.651031E-06)
Error of red space iteration 28: 0.0000007740 (mu = -0.20, xmax = 0.150672E-02, xnorm = 0.266232E-02, THR = 0.651031E-06)
Error went down by 82.02%
Error of red space iteration 29: 0.0000003433 (mu = -0.20, xmax = 0.150678E-02, xnorm = 0.266243E-02, THR = 0.651031E-06)
Newton equations converged in 29 iterations!
No. of matmuls in get_density: 313
>>> CPU Time used in SCF iteration is 41 minutes 17 seconds
>>> wall Time used in SCF iteration is 1 hour 22 minutes 36 seconds
** Get Fock matrix number 28
The Coulomb energy contribution 9530.77739603581
The Exchange energy contribution -91.2080242573550
The Fock energy contribution -9439.56937178957
KS electrons/energy: 429.99995358439929 -287.59547500912447 rel.err:-0.11E-06
0.60000 (xnorm) 0.00151 0.00266 0.20 0.9861 0.9982 6 27 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
28 -2817.3881835362 -0.00000290914 0.00 0.00000 0.20 5.65E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110301 sparsity: 99.957 %
Matrix AO F has nnz= 2078243 sparsity: 98.439 %
Matrix OAO D has nnz= 2110995 sparsity: 99.990 %
Matrix OAO F has nnz= 2111187 sparsity: 99.999 %
** Get new density
OAO gradnorm 5.649949705070317E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141376 au
-E(HOMO): -0.162279 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.020903 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0008011478 (mu = 0.00, xmax = 0.111489E-02, xnorm = 0.179580E-02, THR = 0.564995E-06)
Error of red space iteration 2: 0.0006685761 (mu = 0.00, xmax = 0.145495E-02, xnorm = 0.240904E-02, THR = 0.564995E-06)
Error of red space iteration 3: 0.0006627700 (mu = 0.00, xmax = 0.200649E-02, xnorm = 0.335174E-02, THR = 0.564995E-06)
Error of red space iteration 4: 0.0007161875 (mu = 0.00, xmax = 0.344560E-02, xnorm = 0.584131E-02, THR = 0.564995E-06)
Error went down by -7.12%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0021211366 (mu = -0.10, xmax = 0.405441E-02, xnorm = 0.745140E-02, THR = 0.564995E-06)
Error of red space iteration 6: 0.0002658904 (mu = -0.10, xmax = 0.195671E-02, xnorm = 0.337706E-02, THR = 0.564995E-06)
Error of red space iteration 7: 0.0002380852 (mu = -0.10, xmax = 0.250631E-02, xnorm = 0.435043E-02, THR = 0.564995E-06)
Error went down by 88.78%
Error of red space iteration 8: 0.0002092784 (mu = -0.10, xmax = 0.264639E-02, xnorm = 0.461360E-02, THR = 0.564995E-06)
Error of red space iteration 9: 0.0001787023 (mu = -0.10, xmax = 0.269839E-02, xnorm = 0.472584E-02, THR = 0.564995E-06)
Error of red space iteration 10: 0.0000618202 (mu = -0.10, xmax = 0.272021E-02, xnorm = 0.477228E-02, THR = 0.564995E-06)
Error went down by 70.46%
Error of red space iteration 11: 0.0000357256 (mu = -0.10, xmax = 0.274022E-02, xnorm = 0.481140E-02, THR = 0.564995E-06)
Error of red space iteration 12: 0.0000361322 (mu = -0.10, xmax = 0.275252E-02, xnorm = 0.483589E-02, THR = 0.564995E-06)
Error of red space iteration 13: 0.0000177985 (mu = -0.10, xmax = 0.276175E-02, xnorm = 0.485428E-02, THR = 0.564995E-06)
Error went down by 50.18%
Error of red space iteration 14: 0.0000098504 (mu = -0.10, xmax = 0.276895E-02, xnorm = 0.486794E-02, THR = 0.564995E-06)
Error of red space iteration 15: 0.0000059415 (mu = -0.10, xmax = 0.277472E-02, xnorm = 0.487869E-02, THR = 0.564995E-06)
Error of red space iteration 16: 0.0000047045 (mu = -0.10, xmax = 0.277838E-02, xnorm = 0.488553E-02, THR = 0.564995E-06)
Error went down by 52.24%
Error of red space iteration 17: 0.0000036514 (mu = -0.10, xmax = 0.278086E-02, xnorm = 0.489006E-02, THR = 0.564995E-06)
Error of red space iteration 18: 0.0000022194 (mu = -0.10, xmax = 0.278253E-02, xnorm = 0.489306E-02, THR = 0.564995E-06)
Error of red space iteration 19: 0.0000012398 (mu = -0.10, xmax = 0.278346E-02, xnorm = 0.489471E-02, THR = 0.564995E-06)
Error went down by 66.05%
Error of red space iteration 20: 0.0000008511 (mu = -0.10, xmax = 0.278402E-02, xnorm = 0.489570E-02, THR = 0.564995E-06)
Error of red space iteration 21: 0.0000005682 (mu = -0.10, xmax = 0.278432E-02, xnorm = 0.489623E-02, THR = 0.564995E-06)
Error of red space iteration 22: 0.0000002823 (mu = -0.10, xmax = 0.278450E-02, xnorm = 0.489654E-02, THR = 0.564995E-06)
Newton equations converged in 22 iterations!
No. of matmuls in get_density: 244
>>> CPU Time used in SCF iteration is 39 minutes 18 seconds
>>> wall Time used in SCF iteration is 1 hour 18 minutes 38 seconds
** Get Fock matrix number 29
The Coulomb energy contribution 9530.77137589257
The Exchange energy contribution -91.2081009480964
The Fock energy contribution -9439.56327495315
KS electrons/energy: 429.99995356982629 -287.59556637259720 rel.err:-0.11E-06
0.60000 (xnorm) 0.00278 0.00490 0.10 0.9959 0.9997 6 28 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
29 -2817.3881885355 -0.00000499924 0.00 0.00000 0.10 5.16E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110317 sparsity: 99.958 %
Matrix AO F has nnz= 2078036 sparsity: 98.429 %
Matrix OAO D has nnz= 2110989 sparsity: 99.990 %
Matrix OAO F has nnz= 2111181 sparsity: 99.999 %
** Get new density
OAO gradnorm 5.156260970542349E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141420 au
-E(HOMO): -0.162148 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.020728 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0007256203 (mu = 0.00, xmax = 0.102542E-02, xnorm = 0.165473E-02, THR = 0.515626E-06)
Error of red space iteration 2: 0.0006052976 (mu = 0.00, xmax = 0.134517E-02, xnorm = 0.223409E-02, THR = 0.515626E-06)
Error of red space iteration 3: 0.0006115658 (mu = 0.00, xmax = 0.190579E-02, xnorm = 0.319042E-02, THR = 0.515626E-06)
Error of red space iteration 4: 0.0006270728 (mu = 0.00, xmax = 0.341250E-02, xnorm = 0.580463E-02, THR = 0.515626E-06)
Error went down by -3.60%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0016901338 (mu = -0.10, xmax = 0.316595E-02, xnorm = 0.586587E-02, THR = 0.515626E-06)
Error of red space iteration 6: 0.0002401130 (mu = -0.10, xmax = 0.184268E-02, xnorm = 0.318622E-02, THR = 0.515626E-06)
Error of red space iteration 7: 0.0002058233 (mu = -0.10, xmax = 0.231619E-02, xnorm = 0.403159E-02, THR = 0.515626E-06)
Error went down by 87.82%
Error of red space iteration 8: 0.0001469858 (mu = -0.10, xmax = 0.243724E-02, xnorm = 0.425686E-02, THR = 0.515626E-06)
Error of red space iteration 9: 0.0001379433 (mu = -0.10, xmax = 0.248337E-02, xnorm = 0.435765E-02, THR = 0.515626E-06)
Error of red space iteration 10: 0.0000630263 (mu = -0.10, xmax = 0.250053E-02, xnorm = 0.439459E-02, THR = 0.515626E-06)
Error went down by 57.12%
Error of red space iteration 11: 0.0000338882 (mu = -0.10, xmax = 0.251836E-02, xnorm = 0.442956E-02, THR = 0.515626E-06)
Error of red space iteration 12: 0.0000278765 (mu = -0.10, xmax = 0.253027E-02, xnorm = 0.445280E-02, THR = 0.515626E-06)
Error of red space iteration 13: 0.0000181453 (mu = -0.10, xmax = 0.253962E-02, xnorm = 0.447137E-02, THR = 0.515626E-06)
Error went down by 46.46%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 14: 0.0004376658 (mu = -0.20, xmax = 0.210460E-02, xnorm = 0.380598E-02, THR = 0.515626E-06)
Error of red space iteration 15: 0.0002738374 (mu = -0.20, xmax = 0.189322E-02, xnorm = 0.338698E-02, THR = 0.515626E-06)
Error of red space iteration 16: 0.0002092715 (mu = -0.20, xmax = 0.149457E-02, xnorm = 0.267795E-02, THR = 0.515626E-06)
Error went down by 52.18%
Error of red space iteration 17: 0.0001624426 (mu = -0.20, xmax = 0.136558E-02, xnorm = 0.242832E-02, THR = 0.515626E-06)
Error of red space iteration 18: 0.0001436257 (mu = -0.20, xmax = 0.134078E-02, xnorm = 0.237388E-02, THR = 0.515626E-06)
Error of red space iteration 19: 0.0000438347 (mu = -0.20, xmax = 0.133386E-02, xnorm = 0.235641E-02, THR = 0.515626E-06)
Error went down by 73.02%
Error of red space iteration 20: 0.0000151136 (mu = -0.20, xmax = 0.133238E-02, xnorm = 0.235145E-02, THR = 0.515626E-06)
Error of red space iteration 21: 0.0000086205 (mu = -0.20, xmax = 0.133245E-02, xnorm = 0.235035E-02, THR = 0.515626E-06)
Error of red space iteration 22: 0.0000062044 (mu = -0.20, xmax = 0.133269E-02, xnorm = 0.235019E-02, THR = 0.515626E-06)
Error went down by 58.95%
Error of red space iteration 23: 0.0000038095 (mu = -0.20, xmax = 0.133284E-02, xnorm = 0.235027E-02, THR = 0.515626E-06)
Error of red space iteration 24: 0.0000018309 (mu = -0.20, xmax = 0.133294E-02, xnorm = 0.235038E-02, THR = 0.515626E-06)
Error of red space iteration 25: 0.0000006732 (mu = -0.20, xmax = 0.133302E-02, xnorm = 0.235049E-02, THR = 0.515626E-06)
Error went down by 82.33%
Error of red space iteration 26: 0.0000003411 (mu = -0.20, xmax = 0.133307E-02, xnorm = 0.235056E-02, THR = 0.515626E-06)
Newton equations converged in 26 iterations!
No. of matmuls in get_density: 283
>>> CPU Time used in SCF iteration is 40 minutes 16 seconds
>>> wall Time used in SCF iteration is 1 hour 20 minutes 34 seconds
** Get Fock matrix number 30
The Coulomb energy contribution 9530.77169912726
The Exchange energy contribution -91.2081236441426
The Fock energy contribution -9439.56357549315
KS electrons/energy: 429.99995356431992 -287.59559058794059 rel.err:-0.11E-06
0.60000 (xnorm) 0.00133 0.00235 0.20 0.9946 0.9984 6 29 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
30 -2817.3881907945 -0.00000225899 0.00 0.00000 0.20 5.00E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110293 sparsity: 99.957 %
Matrix AO F has nnz= 2077881 sparsity: 98.421 %
Matrix OAO D has nnz= 2110961 sparsity: 99.988 %
Matrix OAO F has nnz= 2111183 sparsity: 99.999 %
** Get new density
OAO gradnorm 5.004447801522259E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141431 au
-E(HOMO): -0.162111 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.020680 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0007005781 (mu = 0.00, xmax = 0.985234E-03, xnorm = 0.158772E-02, THR = 0.500445E-06)
Error of red space iteration 2: 0.0005859416 (mu = 0.00, xmax = 0.129695E-02, xnorm = 0.214934E-02, THR = 0.500445E-06)
Error of red space iteration 3: 0.0005945972 (mu = 0.00, xmax = 0.182023E-02, xnorm = 0.304203E-02, THR = 0.500445E-06)
Error of red space iteration 4: 0.0006689652 (mu = 0.00, xmax = 0.313246E-02, xnorm = 0.531654E-02, THR = 0.500445E-06)
Error went down by -14.17%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0018183493 (mu = -0.10, xmax = 0.292520E-02, xnorm = 0.542128E-02, THR = 0.500445E-06)
Error of red space iteration 6: 0.0002465943 (mu = -0.10, xmax = 0.171375E-02, xnorm = 0.295525E-02, THR = 0.500445E-06)
Error of red space iteration 7: 0.0002820447 (mu = -0.10, xmax = 0.223220E-02, xnorm = 0.387709E-02, THR = 0.500445E-06)
Error went down by 84.49%
Error of red space iteration 8: 0.0002388510 (mu = -0.10, xmax = 0.235350E-02, xnorm = 0.410346E-02, THR = 0.500445E-06)
Error of red space iteration 9: 0.0001426871 (mu = -0.10, xmax = 0.240173E-02, xnorm = 0.420572E-02, THR = 0.500445E-06)
Error of red space iteration 10: 0.0000474245 (mu = -0.10, xmax = 0.242189E-02, xnorm = 0.424996E-02, THR = 0.500445E-06)
Error went down by 80.14%
Error of red space iteration 11: 0.0000408615 (mu = -0.10, xmax = 0.243701E-02, xnorm = 0.427996E-02, THR = 0.500445E-06)
Error of red space iteration 12: 0.0000286521 (mu = -0.10, xmax = 0.244620E-02, xnorm = 0.429825E-02, THR = 0.500445E-06)
Error of red space iteration 13: 0.0000148357 (mu = -0.10, xmax = 0.245374E-02, xnorm = 0.431361E-02, THR = 0.500445E-06)
Error went down by 63.69%
Error of red space iteration 14: 0.0000092603 (mu = -0.10, xmax = 0.245897E-02, xnorm = 0.432376E-02, THR = 0.500445E-06)
Error of red space iteration 15: 0.0000066899 (mu = -0.10, xmax = 0.246373E-02, xnorm = 0.433266E-02, THR = 0.500445E-06)
Error of red space iteration 16: 0.0000046919 (mu = -0.10, xmax = 0.246670E-02, xnorm = 0.433823E-02, THR = 0.500445E-06)
Error went down by 49.33%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 17: 0.0004268559 (mu = -0.20, xmax = 0.204183E-02, xnorm = 0.368730E-02, THR = 0.500445E-06)
Error of red space iteration 18: 0.0002666989 (mu = -0.20, xmax = 0.183355E-02, xnorm = 0.327519E-02, THR = 0.500445E-06)
Error of red space iteration 19: 0.0001948305 (mu = -0.20, xmax = 0.144268E-02, xnorm = 0.258017E-02, THR = 0.500445E-06)
Error went down by 54.36%
Error of red space iteration 20: 0.0001381498 (mu = -0.20, xmax = 0.131647E-02, xnorm = 0.233610E-02, THR = 0.500445E-06)
Error of red space iteration 21: 0.0001313384 (mu = -0.20, xmax = 0.129258E-02, xnorm = 0.228338E-02, THR = 0.500445E-06)
Error of red space iteration 22: 0.0000473346 (mu = -0.20, xmax = 0.128634E-02, xnorm = 0.226749E-02, THR = 0.500445E-06)
Error went down by 65.74%
Error of red space iteration 23: 0.0000161310 (mu = -0.20, xmax = 0.128492E-02, xnorm = 0.226279E-02, THR = 0.500445E-06)
Error of red space iteration 24: 0.0000084666 (mu = -0.20, xmax = 0.128495E-02, xnorm = 0.226169E-02, THR = 0.500445E-06)
Error of red space iteration 25: 0.0000059101 (mu = -0.20, xmax = 0.128516E-02, xnorm = 0.226150E-02, THR = 0.500445E-06)
Error went down by 63.36%
Error of red space iteration 26: 0.0000037277 (mu = -0.20, xmax = 0.128529E-02, xnorm = 0.226156E-02, THR = 0.500445E-06)
Error of red space iteration 27: 0.0000018038 (mu = -0.20, xmax = 0.128538E-02, xnorm = 0.226166E-02, THR = 0.500445E-06)
Error of red space iteration 28: 0.0000006440 (mu = -0.20, xmax = 0.128545E-02, xnorm = 0.226175E-02, THR = 0.500445E-06)
Error went down by 82.72%
Error of red space iteration 29: 0.0000003114 (mu = -0.20, xmax = 0.128550E-02, xnorm = 0.226182E-02, THR = 0.500445E-06)
Newton equations converged in 29 iterations!
No. of matmuls in get_density: 313
>>> CPU Time used in SCF iteration is 40 minutes 37 seconds
>>> wall Time used in SCF iteration is 1 hour 21 minutes 15 seconds
** Get Fock matrix number 31
The Coulomb energy contribution 9530.76826463909
The Exchange energy contribution -91.2081103644300
The Fock energy contribution -9439.56015428915
KS electrons/energy: 429.99995355734785 -287.59550673519368 rel.err:-0.11E-06
0.60000 (xnorm) 0.00129 0.00226 0.20 0.9960 0.9990 6 30 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
31 -2817.3881928858 -0.00000209129 0.00 0.00000 0.20 4.66E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110301 sparsity: 99.957 %
Matrix AO F has nnz= 2077619 sparsity: 98.409 %
Matrix OAO D has nnz= 2110971 sparsity: 99.989 %
Matrix OAO F has nnz= 2111183 sparsity: 99.999 %
** Get new density
OAO gradnorm 4.663477093349011E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141450 au
-E(HOMO): -0.162051 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.020601 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0006685985 (mu = 0.00, xmax = 0.947940E-03, xnorm = 0.152614E-02, THR = 0.466348E-06)
Error of red space iteration 2: 0.0005589858 (mu = 0.00, xmax = 0.124382E-02, xnorm = 0.206070E-02, THR = 0.466348E-06)
Error of red space iteration 3: 0.0005743011 (mu = 0.00, xmax = 0.179692E-02, xnorm = 0.300446E-02, THR = 0.466348E-06)
Error of red space iteration 4: 0.0006522828 (mu = 0.00, xmax = 0.320323E-02, xnorm = 0.544551E-02, THR = 0.466348E-06)
Error went down by -16.69%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0016230769 (mu = -0.10, xmax = 0.249979E-02, xnorm = 0.465902E-02, THR = 0.466348E-06)
Error of red space iteration 6: 0.0002551203 (mu = -0.10, xmax = 0.169051E-02, xnorm = 0.291635E-02, THR = 0.466348E-06)
Error of red space iteration 7: 0.0003243351 (mu = -0.10, xmax = 0.214870E-02, xnorm = 0.373509E-02, THR = 0.466348E-06)
Error went down by 80.02%
Error of red space iteration 8: 0.0002368164 (mu = -0.10, xmax = 0.225586E-02, xnorm = 0.393344E-02, THR = 0.466348E-06)
Error of red space iteration 9: 0.0001276086 (mu = -0.10, xmax = 0.230173E-02, xnorm = 0.403006E-02, THR = 0.466348E-06)
Error of red space iteration 10: 0.0000431703 (mu = -0.10, xmax = 0.232164E-02, xnorm = 0.407474E-02, THR = 0.466348E-06)
Error went down by 81.77%
Error of red space iteration 11: 0.0000409949 (mu = -0.10, xmax = 0.233734E-02, xnorm = 0.410599E-02, THR = 0.466348E-06)
Error of red space iteration 12: 0.0000279934 (mu = -0.10, xmax = 0.234801E-02, xnorm = 0.412677E-02, THR = 0.466348E-06)
Error of red space iteration 13: 0.0000157495 (mu = -0.10, xmax = 0.235677E-02, xnorm = 0.414424E-02, THR = 0.466348E-06)
Error went down by 61.58%
Error of red space iteration 14: 0.0000082289 (mu = -0.10, xmax = 0.236264E-02, xnorm = 0.415567E-02, THR = 0.466348E-06)
Error of red space iteration 15: 0.0000057758 (mu = -0.10, xmax = 0.236820E-02, xnorm = 0.416600E-02, THR = 0.466348E-06)
Error of red space iteration 16: 0.0000047086 (mu = -0.10, xmax = 0.237139E-02, xnorm = 0.417188E-02, THR = 0.466348E-06)
Error went down by 42.78%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 17: 0.0004104568 (mu = -0.20, xmax = 0.196294E-02, xnorm = 0.354602E-02, THR = 0.466348E-06)
Error of red space iteration 18: 0.0002564157 (mu = -0.20, xmax = 0.176222E-02, xnorm = 0.314876E-02, THR = 0.466348E-06)
Error of red space iteration 19: 0.0001880125 (mu = -0.20, xmax = 0.138582E-02, xnorm = 0.247915E-02, THR = 0.466348E-06)
Error went down by 54.19%
Error of red space iteration 20: 0.0001339127 (mu = -0.20, xmax = 0.126471E-02, xnorm = 0.224470E-02, THR = 0.466348E-06)
Error of red space iteration 21: 0.0001270426 (mu = -0.20, xmax = 0.124179E-02, xnorm = 0.219401E-02, THR = 0.466348E-06)
Error of red space iteration 22: 0.0000453742 (mu = -0.20, xmax = 0.123579E-02, xnorm = 0.217867E-02, THR = 0.466348E-06)
Error went down by 66.12%
Error of red space iteration 23: 0.0000153284 (mu = -0.20, xmax = 0.123442E-02, xnorm = 0.217413E-02, THR = 0.466348E-06)
Error of red space iteration 24: 0.0000080298 (mu = -0.20, xmax = 0.123447E-02, xnorm = 0.217309E-02, THR = 0.466348E-06)
Error of red space iteration 25: 0.0000055976 (mu = -0.20, xmax = 0.123469E-02, xnorm = 0.217292E-02, THR = 0.466348E-06)
Error went down by 63.48%
Error of red space iteration 26: 0.0000035797 (mu = -0.20, xmax = 0.123483E-02, xnorm = 0.217300E-02, THR = 0.466348E-06)
Error of red space iteration 27: 0.0000017596 (mu = -0.20, xmax = 0.123492E-02, xnorm = 0.217310E-02, THR = 0.466348E-06)
Error of red space iteration 28: 0.0000006204 (mu = -0.20, xmax = 0.123500E-02, xnorm = 0.217321E-02, THR = 0.466348E-06)
Error went down by 82.67%
Error of red space iteration 29: 0.0000002872 (mu = -0.20, xmax = 0.123505E-02, xnorm = 0.217328E-02, THR = 0.466348E-06)
Newton equations converged in 29 iterations!
No. of matmuls in get_density: 313
>>> CPU Time used in SCF iteration is 40 minutes 55 seconds
>>> wall Time used in SCF iteration is 1 hour 21 minutes 53 seconds
** Get Fock matrix number 32
The Coulomb energy contribution 9530.76534162114
The Exchange energy contribution -91.2081354305703
The Fock energy contribution -9439.55720619733
KS electrons/energy: 429.99995355078551 -287.59552373689462 rel.err:-0.11E-06
0.60000 (xnorm) 0.00124 0.00217 0.20 0.9989 0.9996 6 31 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
32 -2817.3881948162 -0.00000193045 0.00 0.00000 0.20 4.39E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110285 sparsity: 99.956 %
Matrix AO F has nnz= 2077454 sparsity: 98.401 %
Matrix OAO D has nnz= 2110981 sparsity: 99.989 %
Matrix OAO F has nnz= 2111185 sparsity: 99.999 %
** Get new density
OAO gradnorm 4.386768718383026E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141468 au
-E(HOMO): -0.162013 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.020544 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0006385722 (mu = 0.00, xmax = 0.913112E-03, xnorm = 0.146905E-02, THR = 0.438677E-06)
Error of red space iteration 2: 0.0005368429 (mu = 0.00, xmax = 0.120036E-02, xnorm = 0.198647E-02, THR = 0.438677E-06)
Error of red space iteration 3: 0.0005547531 (mu = 0.00, xmax = 0.176624E-02, xnorm = 0.295183E-02, THR = 0.438677E-06)
Error of red space iteration 4: 0.0006310960 (mu = 0.00, xmax = 0.318242E-02, xnorm = 0.540852E-02, THR = 0.438677E-06)
Error went down by -17.56%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0015161513 (mu = -0.10, xmax = 0.227349E-02, xnorm = 0.424351E-02, THR = 0.438677E-06)
Error of red space iteration 6: 0.0002559656 (mu = -0.10, xmax = 0.164910E-02, xnorm = 0.284239E-02, THR = 0.438677E-06)
Error of red space iteration 7: 0.0003406060 (mu = -0.10, xmax = 0.207606E-02, xnorm = 0.360553E-02, THR = 0.438677E-06)
Error went down by 77.53%
Error of red space iteration 8: 0.0002289805 (mu = -0.10, xmax = 0.217346E-02, xnorm = 0.378537E-02, THR = 0.438677E-06)
Error of red space iteration 9: 0.0001169273 (mu = -0.10, xmax = 0.221794E-02, xnorm = 0.387882E-02, THR = 0.438677E-06)
Error of red space iteration 10: 0.0000417572 (mu = -0.10, xmax = 0.223718E-02, xnorm = 0.392199E-02, THR = 0.438677E-06)
Error went down by 81.76%
Error of red space iteration 11: 0.0000413632 (mu = -0.10, xmax = 0.225339E-02, xnorm = 0.395410E-02, THR = 0.438677E-06)
Error of red space iteration 12: 0.0000275556 (mu = -0.10, xmax = 0.226496E-02, xnorm = 0.397632E-02, THR = 0.438677E-06)
Error of red space iteration 13: 0.0000155860 (mu = -0.10, xmax = 0.227479E-02, xnorm = 0.399564E-02, THR = 0.438677E-06)
Error went down by 62.32%
Error of red space iteration 14: 0.0000080653 (mu = -0.10, xmax = 0.228120E-02, xnorm = 0.400805E-02, THR = 0.438677E-06)
Error of red space iteration 15: 0.0000058220 (mu = -0.10, xmax = 0.228736E-02, xnorm = 0.401941E-02, THR = 0.438677E-06)
Error of red space iteration 16: 0.0000049048 (mu = -0.10, xmax = 0.229061E-02, xnorm = 0.402535E-02, THR = 0.438677E-06)
Error went down by 39.19%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 17: 0.0003961113 (mu = -0.20, xmax = 0.189611E-02, xnorm = 0.342117E-02, THR = 0.438677E-06)
Error of red space iteration 18: 0.0002475013 (mu = -0.20, xmax = 0.170187E-02, xnorm = 0.303729E-02, THR = 0.438677E-06)
Error of red space iteration 19: 0.0001812470 (mu = -0.20, xmax = 0.133786E-02, xnorm = 0.239036E-02, THR = 0.438677E-06)
Error went down by 54.24%
Error of red space iteration 20: 0.0001290571 (mu = -0.20, xmax = 0.122046E-02, xnorm = 0.216337E-02, THR = 0.438677E-06)
Error of red space iteration 21: 0.0001225772 (mu = -0.20, xmax = 0.119820E-02, xnorm = 0.211430E-02, THR = 0.438677E-06)
Error of red space iteration 22: 0.0000438082 (mu = -0.20, xmax = 0.119236E-02, xnorm = 0.209945E-02, THR = 0.438677E-06)
Error went down by 66.06%
Error of red space iteration 23: 0.0000148247 (mu = -0.20, xmax = 0.119102E-02, xnorm = 0.209504E-02, THR = 0.438677E-06)
Error of red space iteration 24: 0.0000077606 (mu = -0.20, xmax = 0.119104E-02, xnorm = 0.209400E-02, THR = 0.438677E-06)
Error of red space iteration 25: 0.0000053965 (mu = -0.20, xmax = 0.119122E-02, xnorm = 0.209380E-02, THR = 0.438677E-06)
Error went down by 63.60%
Error of red space iteration 26: 0.0000034428 (mu = -0.20, xmax = 0.119133E-02, xnorm = 0.209384E-02, THR = 0.438677E-06)
Error of red space iteration 27: 0.0000016882 (mu = -0.20, xmax = 0.119141E-02, xnorm = 0.209391E-02, THR = 0.438677E-06)
Error of red space iteration 28: 0.0000006025 (mu = -0.20, xmax = 0.119147E-02, xnorm = 0.209399E-02, THR = 0.438677E-06)
Error went down by 82.50%
Error of red space iteration 29: 0.0000002860 (mu = -0.20, xmax = 0.119151E-02, xnorm = 0.209404E-02, THR = 0.438677E-06)
Newton equations converged in 29 iterations!
No. of matmuls in get_density: 313
>>> CPU Time used in SCF iteration is 40 minutes 43 seconds
>>> wall Time used in SCF iteration is 1 hour 21 minutes 29 seconds
** Get Fock matrix number 33
The Coulomb energy contribution 9530.76343459633
The Exchange energy contribution -91.2081551088533
The Fock energy contribution -9439.55527949128
KS electrons/energy: 429.99995354571661 -287.59553196658726 rel.err:-0.11E-06
0.60000 (xnorm) 0.00119 0.00209 0.20 1.0109 0.9996 6 32 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
33 -2817.3881966256 -0.00000180941 0.00 0.00000 0.20 4.23E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110279 sparsity: 99.956 %
Matrix AO F has nnz= 2077287 sparsity: 98.393 %
Matrix OAO D has nnz= 2110979 sparsity: 99.989 %
Matrix OAO F has nnz= 2111183 sparsity: 99.999 %
** Get new density
OAO gradnorm 4.225556505996545E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141486 au
-E(HOMO): -0.161963 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.020478 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0006155057 (mu = 0.00, xmax = 0.879182E-03, xnorm = 0.141446E-02, THR = 0.422556E-06)
Error of red space iteration 2: 0.0005172447 (mu = 0.00, xmax = 0.115412E-02, xnorm = 0.191042E-02, THR = 0.422556E-06)
Error of red space iteration 3: 0.0005345352 (mu = 0.00, xmax = 0.169484E-02, xnorm = 0.283280E-02, THR = 0.422556E-06)
Error of red space iteration 4: 0.0006060477 (mu = 0.00, xmax = 0.305129E-02, xnorm = 0.518629E-02, THR = 0.422556E-06)
Error went down by -17.17%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0014346122 (mu = -0.10, xmax = 0.210919E-02, xnorm = 0.394207E-02, THR = 0.422556E-06)
Error of red space iteration 6: 0.0002467207 (mu = -0.10, xmax = 0.157784E-02, xnorm = 0.271961E-02, THR = 0.422556E-06)
Error of red space iteration 7: 0.0003324042 (mu = -0.10, xmax = 0.200025E-02, xnorm = 0.347472E-02, THR = 0.422556E-06)
Error went down by 76.83%
Error of red space iteration 8: 0.0002200425 (mu = -0.10, xmax = 0.209635E-02, xnorm = 0.365194E-02, THR = 0.422556E-06)
Error of red space iteration 9: 0.0001117965 (mu = -0.10, xmax = 0.214033E-02, xnorm = 0.374413E-02, THR = 0.422556E-06)
Error of red space iteration 10: 0.0000413022 (mu = -0.10, xmax = 0.215860E-02, xnorm = 0.378522E-02, THR = 0.422556E-06)
Error went down by 81.23%
Error of red space iteration 11: 0.0000405177 (mu = -0.10, xmax = 0.217360E-02, xnorm = 0.381504E-02, THR = 0.422556E-06)
Error of red space iteration 12: 0.0000257369 (mu = -0.10, xmax = 0.218427E-02, xnorm = 0.383558E-02, THR = 0.422556E-06)
Error of red space iteration 13: 0.0000145879 (mu = -0.10, xmax = 0.219329E-02, xnorm = 0.385340E-02, THR = 0.422556E-06)
Error went down by 64.00%
Error of red space iteration 14: 0.0000078731 (mu = -0.10, xmax = 0.219913E-02, xnorm = 0.386474E-02, THR = 0.422556E-06)
Error of red space iteration 15: 0.0000058786 (mu = -0.10, xmax = 0.220482E-02, xnorm = 0.387526E-02, THR = 0.422556E-06)
Error of red space iteration 16: 0.0000047003 (mu = -0.10, xmax = 0.220789E-02, xnorm = 0.388087E-02, THR = 0.422556E-06)
Error went down by 40.30%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 17: 0.0003819623 (mu = -0.20, xmax = 0.182759E-02, xnorm = 0.329842E-02, THR = 0.422556E-06)
Error of red space iteration 18: 0.0002386748 (mu = -0.20, xmax = 0.164026E-02, xnorm = 0.292812E-02, THR = 0.422556E-06)
Error of red space iteration 19: 0.0001751312 (mu = -0.20, xmax = 0.128862E-02, xnorm = 0.230317E-02, THR = 0.422556E-06)
Error went down by 54.15%
Error of red space iteration 20: 0.0001248687 (mu = -0.20, xmax = 0.117542E-02, xnorm = 0.208426E-02, THR = 0.422556E-06)
Error of red space iteration 21: 0.0001182500 (mu = -0.20, xmax = 0.115396E-02, xnorm = 0.203694E-02, THR = 0.422556E-06)
Error of red space iteration 22: 0.0000421872 (mu = -0.20, xmax = 0.114832E-02, xnorm = 0.202259E-02, THR = 0.422556E-06)
Error went down by 66.21%
Error of red space iteration 23: 0.0000143104 (mu = -0.20, xmax = 0.114702E-02, xnorm = 0.201833E-02, THR = 0.422556E-06)
Error of red space iteration 24: 0.0000075349 (mu = -0.20, xmax = 0.114704E-02, xnorm = 0.201733E-02, THR = 0.422556E-06)
Error of red space iteration 25: 0.0000052351 (mu = -0.20, xmax = 0.114722E-02, xnorm = 0.201714E-02, THR = 0.422556E-06)
Error went down by 63.42%
Error of red space iteration 26: 0.0000033169 (mu = -0.20, xmax = 0.114733E-02, xnorm = 0.201718E-02, THR = 0.422556E-06)
Error of red space iteration 27: 0.0000016212 (mu = -0.20, xmax = 0.114741E-02, xnorm = 0.201726E-02, THR = 0.422556E-06)
Error of red space iteration 28: 0.0000005836 (mu = -0.20, xmax = 0.114748E-02, xnorm = 0.201734E-02, THR = 0.422556E-06)
Error went down by 82.41%
Error of red space iteration 29: 0.0000002848 (mu = -0.20, xmax = 0.114752E-02, xnorm = 0.201740E-02, THR = 0.422556E-06)
Newton equations converged in 29 iterations!
No. of matmuls in get_density: 313
>>> CPU Time used in SCF iteration is 40 minutes 32 seconds
>>> wall Time used in SCF iteration is 1 hour 21 minutes 5 seconds
** Get Fock matrix number 34
The Coulomb energy contribution 9530.76143922067
The Exchange energy contribution -91.2081651189768
The Fock energy contribution -9439.55327410659
KS electrons/energy: 429.99995354047240 -287.59551987478164 rel.err:-0.11E-06
0.60000 (xnorm) 0.00115 0.00202 0.20 0.9897 0.9998 6 33 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
34 -2817.3881982693 -0.00000164371 0.00 0.00000 0.20 4.06E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110269 sparsity: 99.955 %
Matrix AO F has nnz= 2077185 sparsity: 98.388 %
Matrix OAO D has nnz= 2110998 sparsity: 99.990 %
Matrix OAO F has nnz= 2111185 sparsity: 99.999 %
** Get new density
OAO gradnorm 4.063168497531007E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141499 au
-E(HOMO): -0.161924 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.020425 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0005937898 (mu = 0.00, xmax = 0.847953E-03, xnorm = 0.136383E-02, THR = 0.406317E-06)
Error of red space iteration 2: 0.0004996310 (mu = 0.00, xmax = 0.111268E-02, xnorm = 0.184081E-02, THR = 0.406317E-06)
Error of red space iteration 3: 0.0005153880 (mu = 0.00, xmax = 0.162863E-02, xnorm = 0.272108E-02, THR = 0.406317E-06)
Error of red space iteration 4: 0.0005843141 (mu = 0.00, xmax = 0.290890E-02, xnorm = 0.494102E-02, THR = 0.406317E-06)
Error went down by -16.95%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0013708507 (mu = -0.10, xmax = 0.198034E-02, xnorm = 0.370107E-02, THR = 0.406317E-06)
Error of red space iteration 6: 0.0002302896 (mu = -0.10, xmax = 0.149945E-02, xnorm = 0.258244E-02, THR = 0.406317E-06)
Error of red space iteration 7: 0.0003080393 (mu = -0.10, xmax = 0.193407E-02, xnorm = 0.335749E-02, THR = 0.406317E-06)
Error went down by 77.53%
Error of red space iteration 8: 0.0002204855 (mu = -0.10, xmax = 0.202825E-02, xnorm = 0.353180E-02, THR = 0.406317E-06)
Error of red space iteration 9: 0.0001083545 (mu = -0.10, xmax = 0.207182E-02, xnorm = 0.362336E-02, THR = 0.406317E-06)
Error of red space iteration 10: 0.0000400678 (mu = -0.10, xmax = 0.208921E-02, xnorm = 0.366228E-02, THR = 0.406317E-06)
Error went down by 81.83%
Error of red space iteration 11: 0.0000380857 (mu = -0.10, xmax = 0.210331E-02, xnorm = 0.369030E-02, THR = 0.406317E-06)
Error of red space iteration 12: 0.0000248974 (mu = -0.10, xmax = 0.211272E-02, xnorm = 0.370858E-02, THR = 0.406317E-06)
Error of red space iteration 13: 0.0000134591 (mu = -0.10, xmax = 0.212068E-02, xnorm = 0.372448E-02, THR = 0.406317E-06)
Error went down by 64.66%
Error of red space iteration 14: 0.0000076216 (mu = -0.10, xmax = 0.212588E-02, xnorm = 0.373459E-02, THR = 0.406317E-06)
Error of red space iteration 15: 0.0000055165 (mu = -0.10, xmax = 0.213100E-02, xnorm = 0.374407E-02, THR = 0.406317E-06)
Error of red space iteration 16: 0.0000045083 (mu = -0.10, xmax = 0.213387E-02, xnorm = 0.374934E-02, THR = 0.406317E-06)
Error went down by 40.85%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 17: 0.0003689646 (mu = -0.20, xmax = 0.176630E-02, xnorm = 0.318643E-02, THR = 0.406317E-06)
Error of red space iteration 18: 0.0002306167 (mu = -0.20, xmax = 0.158497E-02, xnorm = 0.282823E-02, THR = 0.406317E-06)
Error of red space iteration 19: 0.0001692752 (mu = -0.20, xmax = 0.124448E-02, xnorm = 0.222325E-02, THR = 0.406317E-06)
Error went down by 54.12%
Error of red space iteration 20: 0.0001206671 (mu = -0.20, xmax = 0.113504E-02, xnorm = 0.201169E-02, THR = 0.406317E-06)
Error of red space iteration 21: 0.0001143870 (mu = -0.20, xmax = 0.111429E-02, xnorm = 0.196596E-02, THR = 0.406317E-06)
Error of red space iteration 22: 0.0000408019 (mu = -0.20, xmax = 0.110881E-02, xnorm = 0.195206E-02, THR = 0.406317E-06)
Error went down by 66.19%
Error of red space iteration 23: 0.0000138745 (mu = -0.20, xmax = 0.110754E-02, xnorm = 0.194792E-02, THR = 0.406317E-06)
Error of red space iteration 24: 0.0000073154 (mu = -0.20, xmax = 0.110755E-02, xnorm = 0.194693E-02, THR = 0.406317E-06)
Error of red space iteration 25: 0.0000050748 (mu = -0.20, xmax = 0.110771E-02, xnorm = 0.194673E-02, THR = 0.406317E-06)
Error went down by 63.42%
Error of red space iteration 26: 0.0000032159 (mu = -0.20, xmax = 0.110782E-02, xnorm = 0.194677E-02, THR = 0.406317E-06)
Error of red space iteration 27: 0.0000015689 (mu = -0.20, xmax = 0.110789E-02, xnorm = 0.194684E-02, THR = 0.406317E-06)
Error of red space iteration 28: 0.0000005640 (mu = -0.20, xmax = 0.110795E-02, xnorm = 0.194691E-02, THR = 0.406317E-06)
Error went down by 82.46%
Error of red space iteration 29: 0.0000002765 (mu = -0.20, xmax = 0.110799E-02, xnorm = 0.194696E-02, THR = 0.406317E-06)
Newton equations converged in 29 iterations!
No. of matmuls in get_density: 313
>>> CPU Time used in SCF iteration is 40 minutes 48 seconds
>>> wall Time used in SCF iteration is 1 hour 21 minutes 38 seconds
** Get Fock matrix number 35
The Coulomb energy contribution 9530.75974062491
The Exchange energy contribution -91.2081816564178
The Fock energy contribution -9439.55155897450
KS electrons/energy: 429.99995353551083 -287.59552661514977 rel.err:-0.11E-06
0.60000 (xnorm) 0.00111 0.00195 0.20 0.9992 0.9998 6 34 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
35 -2817.3881998133 -0.00000154402 0.00 0.00000 0.20 3.92E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110313 sparsity: 99.958 %
Matrix AO F has nnz= 2077043 sparsity: 98.382 %
Matrix OAO D has nnz= 2110997 sparsity: 99.990 %
Matrix OAO F has nnz= 2111187 sparsity: 99.999 %
** Get new density
OAO gradnorm 3.923853037767912E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141513 au
-E(HOMO): -0.161881 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.020368 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0005730142 (mu = 0.00, xmax = 0.817555E-03, xnorm = 0.131520E-02, THR = 0.392385E-06)
Error of red space iteration 2: 0.0004818379 (mu = 0.00, xmax = 0.107206E-02, xnorm = 0.177416E-02, THR = 0.392385E-06)
Error of red space iteration 3: 0.0004968986 (mu = 0.00, xmax = 0.156610E-02, xnorm = 0.261712E-02, THR = 0.392385E-06)
Error of red space iteration 4: 0.0005606541 (mu = 0.00, xmax = 0.279688E-02, xnorm = 0.475170E-02, THR = 0.392385E-06)
Error went down by -16.36%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0013165719 (mu = -0.10, xmax = 0.190623E-02, xnorm = 0.356335E-02, THR = 0.392385E-06)
Error of red space iteration 6: 0.0002227004 (mu = -0.10, xmax = 0.144378E-02, xnorm = 0.248727E-02, THR = 0.392385E-06)
Error of red space iteration 7: 0.0002962174 (mu = -0.10, xmax = 0.186241E-02, xnorm = 0.323404E-02, THR = 0.392385E-06)
Error went down by 77.50%
Error of red space iteration 8: 0.0002106173 (mu = -0.10, xmax = 0.195498E-02, xnorm = 0.340513E-02, THR = 0.392385E-06)
Error of red space iteration 9: 0.0001067001 (mu = -0.10, xmax = 0.199735E-02, xnorm = 0.349398E-02, THR = 0.392385E-06)
Error of red space iteration 10: 0.0000386577 (mu = -0.10, xmax = 0.201437E-02, xnorm = 0.353201E-02, THR = 0.392385E-06)
Error went down by 81.65%
Error of red space iteration 11: 0.0000370630 (mu = -0.10, xmax = 0.202804E-02, xnorm = 0.355915E-02, THR = 0.392385E-06)
Error of red space iteration 12: 0.0000238564 (mu = -0.10, xmax = 0.203716E-02, xnorm = 0.357686E-02, THR = 0.392385E-06)
Error of red space iteration 13: 0.0000130507 (mu = -0.10, xmax = 0.204497E-02, xnorm = 0.359243E-02, THR = 0.392385E-06)
Error went down by 64.79%
Error of red space iteration 14: 0.0000074689 (mu = -0.10, xmax = 0.205001E-02, xnorm = 0.360223E-02, THR = 0.392385E-06)
Error of red space iteration 15: 0.0000054122 (mu = -0.10, xmax = 0.205499E-02, xnorm = 0.361147E-02, THR = 0.392385E-06)
Error of red space iteration 16: 0.0000043679 (mu = -0.10, xmax = 0.205776E-02, xnorm = 0.361657E-02, THR = 0.392385E-06)
Error went down by 41.52%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 17: 0.0003559913 (mu = -0.20, xmax = 0.170328E-02, xnorm = 0.307368E-02, THR = 0.392385E-06)
Error of red space iteration 18: 0.0002224645 (mu = -0.20, xmax = 0.152850E-02, xnorm = 0.272827E-02, THR = 0.392385E-06)
Error of red space iteration 19: 0.0001632703 (mu = -0.20, xmax = 0.120000E-02, xnorm = 0.214445E-02, THR = 0.392385E-06)
Error went down by 54.14%
Error of red space iteration 20: 0.0001164177 (mu = -0.20, xmax = 0.109451E-02, xnorm = 0.194053E-02, THR = 0.392385E-06)
Error of red space iteration 21: 0.0001105360 (mu = -0.20, xmax = 0.107440E-02, xnorm = 0.189624E-02, THR = 0.392385E-06)
Error of red space iteration 22: 0.0000393676 (mu = -0.20, xmax = 0.106907E-02, xnorm = 0.188274E-02, THR = 0.392385E-06)
Error went down by 66.18%
Error of red space iteration 23: 0.0000133351 (mu = -0.20, xmax = 0.106781E-02, xnorm = 0.187871E-02, THR = 0.392385E-06)
Error of red space iteration 24: 0.0000070251 (mu = -0.20, xmax = 0.106780E-02, xnorm = 0.187772E-02, THR = 0.392385E-06)
Error of red space iteration 25: 0.0000048713 (mu = -0.20, xmax = 0.106794E-02, xnorm = 0.187750E-02, THR = 0.392385E-06)
Error went down by 63.47%
Error of red space iteration 26: 0.0000030992 (mu = -0.20, xmax = 0.106804E-02, xnorm = 0.187751E-02, THR = 0.392385E-06)
Error of red space iteration 27: 0.0000015138 (mu = -0.20, xmax = 0.106811E-02, xnorm = 0.187757E-02, THR = 0.392385E-06)
Error of red space iteration 28: 0.0000005420 (mu = -0.20, xmax = 0.106816E-02, xnorm = 0.187763E-02, THR = 0.392385E-06)
Error went down by 82.51%
Error of red space iteration 29: 0.0000002666 (mu = -0.20, xmax = 0.106819E-02, xnorm = 0.187768E-02, THR = 0.392385E-06)
Newton equations converged in 29 iterations!
No. of matmuls in get_density: 313
>>> CPU Time used in SCF iteration is 40 minutes 43 seconds
>>> wall Time used in SCF iteration is 1 hour 21 minutes 28 seconds
** Get Fock matrix number 36
The Coulomb energy contribution 9530.75760590838
The Exchange energy contribution -91.2081860212882
The Fock energy contribution -9439.54941989600
KS electrons/energy: 429.99995353065242 -287.59550062921733 rel.err:-0.11E-06
0.60000 (xnorm) 0.00107 0.00188 0.20 1.0044 0.9998 6 35 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
36 -2817.3882012572 -0.00000144382 0.00 0.00000 0.20 3.79E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110323 sparsity: 99.958 %
Matrix AO F has nnz= 2076867 sparsity: 98.373 %
Matrix OAO D has nnz= 2110998 sparsity: 99.990 %
Matrix OAO F has nnz= 2111183 sparsity: 99.999 %
** Get new density
OAO gradnorm 3.785765001770536E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141528 au
-E(HOMO): -0.161849 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.020322 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0005532796 (mu = 0.00, xmax = 0.789839E-03, xnorm = 0.126996E-02, THR = 0.378577E-06)
Error of red space iteration 2: 0.0004662779 (mu = 0.00, xmax = 0.103657E-02, xnorm = 0.171402E-02, THR = 0.378577E-06)
Error of red space iteration 3: 0.0004801831 (mu = 0.00, xmax = 0.150456E-02, xnorm = 0.251223E-02, THR = 0.378577E-06)
Error of red space iteration 4: 0.0005407982 (mu = 0.00, xmax = 0.264115E-02, xnorm = 0.448112E-02, THR = 0.378577E-06)
Error went down by -15.98%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0012727913 (mu = -0.10, xmax = 0.179784E-02, xnorm = 0.335801E-02, THR = 0.378577E-06)
Error of red space iteration 6: 0.0002057507 (mu = -0.10, xmax = 0.136266E-02, xnorm = 0.234386E-02, THR = 0.378577E-06)
Error of red space iteration 7: 0.0002638773 (mu = -0.10, xmax = 0.180311E-02, xnorm = 0.312716E-02, THR = 0.378577E-06)
Error went down by 79.27%
Error of red space iteration 8: 0.0002126376 (mu = -0.10, xmax = 0.189690E-02, xnorm = 0.330143E-02, THR = 0.378577E-06)
Error of red space iteration 9: 0.0001069649 (mu = -0.10, xmax = 0.193923E-02, xnorm = 0.339035E-02, THR = 0.378577E-06)
Error of red space iteration 10: 0.0000365860 (mu = -0.10, xmax = 0.195554E-02, xnorm = 0.342640E-02, THR = 0.378577E-06)
Error went down by 82.79%
Error of red space iteration 11: 0.0000334073 (mu = -0.10, xmax = 0.196817E-02, xnorm = 0.345157E-02, THR = 0.378577E-06)
Error of red space iteration 12: 0.0000237446 (mu = -0.10, xmax = 0.197575E-02, xnorm = 0.346660E-02, THR = 0.378577E-06)
Error of red space iteration 13: 0.0000116237 (mu = -0.10, xmax = 0.198224E-02, xnorm = 0.347977E-02, THR = 0.378577E-06)
Error went down by 65.21%
Error of red space iteration 14: 0.0000070759 (mu = -0.10, xmax = 0.198656E-02, xnorm = 0.348819E-02, THR = 0.378577E-06)
Error of red space iteration 15: 0.0000048515 (mu = -0.10, xmax = 0.199071E-02, xnorm = 0.349595E-02, THR = 0.378577E-06)
Error of red space iteration 16: 0.0000040052 (mu = -0.10, xmax = 0.199320E-02, xnorm = 0.350059E-02, THR = 0.378577E-06)
Error went down by 43.40%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 17: 0.0003445386 (mu = -0.20, xmax = 0.164977E-02, xnorm = 0.297475E-02, THR = 0.378577E-06)
Error of red space iteration 18: 0.0002154586 (mu = -0.20, xmax = 0.148014E-02, xnorm = 0.263998E-02, THR = 0.378577E-06)
Error of red space iteration 19: 0.0001581598 (mu = -0.20, xmax = 0.116171E-02, xnorm = 0.207445E-02, THR = 0.378577E-06)
Error went down by 54.10%
Error of red space iteration 20: 0.0001128364 (mu = -0.20, xmax = 0.105895E-02, xnorm = 0.187602E-02, THR = 0.378577E-06)
Error of red space iteration 21: 0.0001071191 (mu = -0.20, xmax = 0.103944E-02, xnorm = 0.183309E-02, THR = 0.378577E-06)
Error of red space iteration 22: 0.0000380101 (mu = -0.20, xmax = 0.103429E-02, xnorm = 0.182004E-02, THR = 0.378577E-06)
Error went down by 66.31%
Error of red space iteration 23: 0.0000129029 (mu = -0.20, xmax = 0.103309E-02, xnorm = 0.181615E-02, THR = 0.378577E-06)
Error of red space iteration 24: 0.0000068228 (mu = -0.20, xmax = 0.103309E-02, xnorm = 0.181520E-02, THR = 0.378577E-06)
Error of red space iteration 25: 0.0000047391 (mu = -0.20, xmax = 0.103323E-02, xnorm = 0.181499E-02, THR = 0.378577E-06)
Error went down by 63.27%
Error of red space iteration 26: 0.0000030087 (mu = -0.20, xmax = 0.103333E-02, xnorm = 0.181501E-02, THR = 0.378577E-06)
Error of red space iteration 27: 0.0000014687 (mu = -0.20, xmax = 0.103339E-02, xnorm = 0.181506E-02, THR = 0.378577E-06)
Error of red space iteration 28: 0.0000005237 (mu = -0.20, xmax = 0.103344E-02, xnorm = 0.181512E-02, THR = 0.378577E-06)
Error went down by 82.59%
Error of red space iteration 29: 0.0000002542 (mu = -0.20, xmax = 0.103347E-02, xnorm = 0.181517E-02, THR = 0.378577E-06)
Newton equations converged in 29 iterations!
No. of matmuls in get_density: 313
>>> CPU Time used in SCF iteration is 40 minutes 42 seconds
>>> wall Time used in SCF iteration is 1 hour 21 minutes 26 seconds
** Get Fock matrix number 37
The Coulomb energy contribution 9530.75578206460
The Exchange energy contribution -91.2082056631026
The Fock energy contribution -9439.54757640717
KS electrons/energy: 429.99995352637916 -287.59551738243761 rel.err:-0.11E-06
0.60000 (xnorm) 0.00103 0.00182 0.20 0.9863 0.9999 6 36 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
37 -2817.3882025809 -0.00000132374 0.00 0.00000 0.20 3.65E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110307 sparsity: 99.957 %
Matrix AO F has nnz= 2076664 sparsity: 98.364 %
Matrix OAO D has nnz= 2110965 sparsity: 99.988 %
Matrix OAO F has nnz= 2111187 sparsity: 99.999 %
** Get new density
OAO gradnorm 3.646831710516107E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141541 au
-E(HOMO): -0.161809 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.020268 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0005348197 (mu = 0.00, xmax = 0.763161E-03, xnorm = 0.122714E-02, THR = 0.364683E-06)
Error of red space iteration 2: 0.0004502638 (mu = 0.00, xmax = 0.999754E-03, xnorm = 0.165361E-02, THR = 0.364683E-06)
Error of red space iteration 3: 0.0004635776 (mu = 0.00, xmax = 0.145190E-02, xnorm = 0.242479E-02, THR = 0.364683E-06)
Error of red space iteration 4: 0.0005183411 (mu = 0.00, xmax = 0.256438E-02, xnorm = 0.435251E-02, THR = 0.364683E-06)
Error went down by -15.12%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0011958780 (mu = -0.10, xmax = 0.168784E-02, xnorm = 0.315680E-02, THR = 0.364683E-06)
Error of red space iteration 6: 0.0001983487 (mu = -0.10, xmax = 0.131734E-02, xnorm = 0.226659E-02, THR = 0.364683E-06)
Error of red space iteration 7: 0.0002539938 (mu = -0.10, xmax = 0.174385E-02, xnorm = 0.302562E-02, THR = 0.364683E-06)
Error went down by 78.76%
Error of red space iteration 8: 0.0002009122 (mu = -0.10, xmax = 0.183385E-02, xnorm = 0.319259E-02, THR = 0.364683E-06)
Error of red space iteration 9: 0.0001036622 (mu = -0.10, xmax = 0.187455E-02, xnorm = 0.327824E-02, THR = 0.364683E-06)
Error of red space iteration 10: 0.0000360497 (mu = -0.10, xmax = 0.188986E-02, xnorm = 0.331227E-02, THR = 0.364683E-06)
Error went down by 82.06%
Error of red space iteration 11: 0.0000317728 (mu = -0.10, xmax = 0.190210E-02, xnorm = 0.333665E-02, THR = 0.364683E-06)
Error of red space iteration 12: 0.0000228436 (mu = -0.10, xmax = 0.190940E-02, xnorm = 0.335106E-02, THR = 0.364683E-06)
Error of red space iteration 13: 0.0000111547 (mu = -0.10, xmax = 0.191563E-02, xnorm = 0.336373E-02, THR = 0.364683E-06)
Error went down by 64.89%
Error of red space iteration 14: 0.0000068112 (mu = -0.10, xmax = 0.191977E-02, xnorm = 0.337180E-02, THR = 0.364683E-06)
Error of red space iteration 15: 0.0000045399 (mu = -0.10, xmax = 0.192381E-02, xnorm = 0.337933E-02, THR = 0.364683E-06)
Error of red space iteration 16: 0.0000038368 (mu = -0.10, xmax = 0.192625E-02, xnorm = 0.338388E-02, THR = 0.364683E-06)
Error went down by 43.67%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 17: 0.0003331451 (mu = -0.20, xmax = 0.159433E-02, xnorm = 0.287564E-02, THR = 0.364683E-06)
Error of red space iteration 18: 0.0002083198 (mu = -0.20, xmax = 0.143040E-02, xnorm = 0.255197E-02, THR = 0.364683E-06)
Error of red space iteration 19: 0.0001529007 (mu = -0.20, xmax = 0.112220E-02, xnorm = 0.200456E-02, THR = 0.364683E-06)
Error went down by 54.10%
Error of red space iteration 20: 0.0001090041 (mu = -0.20, xmax = 0.102283E-02, xnorm = 0.181262E-02, THR = 0.364683E-06)
Error of red space iteration 21: 0.0001034194 (mu = -0.20, xmax = 0.100399E-02, xnorm = 0.177116E-02, THR = 0.364683E-06)
Error of red space iteration 22: 0.0000367790 (mu = -0.20, xmax = 0.999017E-03, xnorm = 0.175856E-02, THR = 0.364683E-06)
Error went down by 66.26%
Error of red space iteration 23: 0.0000124791 (mu = -0.20, xmax = 0.997860E-03, xnorm = 0.175480E-02, THR = 0.364683E-06)
Error of red space iteration 24: 0.0000065978 (mu = -0.20, xmax = 0.997859E-03, xnorm = 0.175388E-02, THR = 0.364683E-06)
Error of red space iteration 25: 0.0000045900 (mu = -0.20, xmax = 0.998002E-03, xnorm = 0.175369E-02, THR = 0.364683E-06)
Error went down by 63.22%
Error of red space iteration 26: 0.0000029011 (mu = -0.20, xmax = 0.998097E-03, xnorm = 0.175371E-02, THR = 0.364683E-06)
Error of red space iteration 27: 0.0000014130 (mu = -0.20, xmax = 0.998161E-03, xnorm = 0.175377E-02, THR = 0.364683E-06)
Error of red space iteration 28: 0.0000005031 (mu = -0.20, xmax = 0.998212E-03, xnorm = 0.175383E-02, THR = 0.364683E-06)
Error went down by 82.66%
Error of red space iteration 29: 0.0000002415 (mu = -0.20, xmax = 0.998244E-03, xnorm = 0.175388E-02, THR = 0.364683E-06)
Newton equations converged in 29 iterations!
No. of matmuls in get_density: 313
>>> CPU Time used in SCF iteration is 40 minutes 33 seconds
>>> wall Time used in SCF iteration is 1 hour 21 minutes 9 seconds
** Get Fock matrix number 38
The Coulomb energy contribution 9530.75444425564
The Exchange energy contribution -91.2082136037223
The Fock energy contribution -9439.54623066312
KS electrons/energy: 429.99995352225358 -287.59550627660576 rel.err:-0.11E-06
0.60000 (xnorm) 0.00100 0.00175 0.20 1.0038 0.9999 6 37 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
38 -2817.3882038383 -0.00000125737 0.00 0.00000 0.20 3.53E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110293 sparsity: 99.957 %
Matrix AO F has nnz= 2076521 sparsity: 98.357 %
Matrix OAO D has nnz= 2110969 sparsity: 99.989 %
Matrix OAO F has nnz= 2111189 sparsity: 99.999 %
** Get new density
OAO gradnorm 3.526405885628024E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141552 au
-E(HOMO): -0.161779 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.020226 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0005164907 (mu = 0.00, xmax = 0.738017E-03, xnorm = 0.118655E-02, THR = 0.352641E-06)
Error of red space iteration 2: 0.0004352478 (mu = 0.00, xmax = 0.968913E-03, xnorm = 0.160206E-02, THR = 0.352641E-06)
Error of red space iteration 3: 0.0004489058 (mu = 0.00, xmax = 0.141104E-02, xnorm = 0.235591E-02, THR = 0.352641E-06)
Error of red space iteration 4: 0.0005034767 (mu = 0.00, xmax = 0.248180E-02, xnorm = 0.421102E-02, THR = 0.352641E-06)
Error went down by -15.68%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0011425891 (mu = -0.10, xmax = 0.156145E-02, xnorm = 0.292573E-02, THR = 0.352641E-06)
Error of red space iteration 6: 0.0001901552 (mu = -0.10, xmax = 0.126766E-02, xnorm = 0.217961E-02, THR = 0.352641E-06)
Error of red space iteration 7: 0.0002459147 (mu = -0.10, xmax = 0.169454E-02, xnorm = 0.293888E-02, THR = 0.352641E-06)
Error went down by 78.48%
Error of red space iteration 8: 0.0002009269 (mu = -0.10, xmax = 0.178008E-02, xnorm = 0.309797E-02, THR = 0.352641E-06)
Error of red space iteration 9: 0.0000946081 (mu = -0.10, xmax = 0.182018E-02, xnorm = 0.318221E-02, THR = 0.352641E-06)
Error of red space iteration 10: 0.0000349522 (mu = -0.10, xmax = 0.183436E-02, xnorm = 0.321378E-02, THR = 0.352641E-06)
Error went down by 82.60%
Error of red space iteration 11: 0.0000306589 (mu = -0.10, xmax = 0.184541E-02, xnorm = 0.323596E-02, THR = 0.352641E-06)
Error of red space iteration 12: 0.0000214086 (mu = -0.10, xmax = 0.185203E-02, xnorm = 0.324913E-02, THR = 0.352641E-06)
Error of red space iteration 13: 0.0000106525 (mu = -0.10, xmax = 0.185750E-02, xnorm = 0.326036E-02, THR = 0.352641E-06)
Error went down by 65.25%
Error of red space iteration 14: 0.0000062391 (mu = -0.10, xmax = 0.186113E-02, xnorm = 0.326749E-02, THR = 0.352641E-06)
Error of red space iteration 15: 0.0000041981 (mu = -0.10, xmax = 0.186477E-02, xnorm = 0.327430E-02, THR = 0.352641E-06)
Error of red space iteration 16: 0.0000036268 (mu = -0.10, xmax = 0.186695E-02, xnorm = 0.327838E-02, THR = 0.352641E-06)
Error went down by 41.87%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 17: 0.0003227399 (mu = -0.20, xmax = 0.154520E-02, xnorm = 0.278574E-02, THR = 0.352641E-06)
Error of red space iteration 18: 0.0002019003 (mu = -0.20, xmax = 0.138611E-02, xnorm = 0.247184E-02, THR = 0.352641E-06)
Error of red space iteration 19: 0.0001482652 (mu = -0.20, xmax = 0.108712E-02, xnorm = 0.194104E-02, THR = 0.352641E-06)
Error went down by 54.06%
Error of red space iteration 20: 0.0001054007 (mu = -0.20, xmax = 0.990446E-03, xnorm = 0.175445E-02, THR = 0.352641E-06)
Error of red space iteration 21: 0.0001000924 (mu = -0.20, xmax = 0.972152E-03, xnorm = 0.171421E-02, THR = 0.352641E-06)
Error of red space iteration 22: 0.0000357240 (mu = -0.20, xmax = 0.967345E-03, xnorm = 0.170203E-02, THR = 0.352641E-06)
Error went down by 66.11%
Error of red space iteration 23: 0.0000121115 (mu = -0.20, xmax = 0.966223E-03, xnorm = 0.169838E-02, THR = 0.352641E-06)
Error of red space iteration 24: 0.0000063680 (mu = -0.20, xmax = 0.966225E-03, xnorm = 0.169750E-02, THR = 0.352641E-06)
Error of red space iteration 25: 0.0000044193 (mu = -0.20, xmax = 0.966365E-03, xnorm = 0.169731E-02, THR = 0.352641E-06)
Error went down by 63.51%
Error of red space iteration 26: 0.0000028106 (mu = -0.20, xmax = 0.966457E-03, xnorm = 0.169733E-02, THR = 0.352641E-06)
Error of red space iteration 27: 0.0000013837 (mu = -0.20, xmax = 0.966520E-03, xnorm = 0.169739E-02, THR = 0.352641E-06)
Error of red space iteration 28: 0.0000004917 (mu = -0.20, xmax = 0.966570E-03, xnorm = 0.169745E-02, THR = 0.352641E-06)
Error went down by 82.50%
Error of red space iteration 29: 0.0000002335 (mu = -0.20, xmax = 0.966601E-03, xnorm = 0.169749E-02, THR = 0.352641E-06)
Newton equations converged in 29 iterations!
No. of matmuls in get_density: 313
>>> CPU Time used in SCF iteration is 40 minutes 27 seconds
>>> wall Time used in SCF iteration is 1 hour 20 minutes 57 seconds
** Get Fock matrix number 39
The Coulomb energy contribution 9530.75274482910
The Exchange energy contribution -91.2082194921694
The Fock energy contribution -9439.54452534754
KS electrons/energy: 429.99995351835389 -287.59549177592021 rel.err:-0.11E-06
0.60000 (xnorm) 0.00097 0.00170 0.20 1.0060 0.9999 6 38 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
39 -2817.3882050180 -0.00000117973 0.00 0.00000 0.20 3.41E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110294 sparsity: 99.957 %
Matrix AO F has nnz= 2076345 sparsity: 98.349 %
Matrix OAO D has nnz= 2110947 sparsity: 99.988 %
Matrix OAO F has nnz= 2111191 sparsity: 99.999 %
** Get new density
OAO gradnorm 3.410255508282462E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141564 au
-E(HOMO): -0.161743 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.020179 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0004999435 (mu = 0.00, xmax = 0.713920E-03, xnorm = 0.114787E-02, THR = 0.341026E-06)
Error of red space iteration 2: 0.0004208919 (mu = 0.00, xmax = 0.936286E-03, xnorm = 0.154844E-02, THR = 0.341026E-06)
Error of red space iteration 3: 0.0004342359 (mu = 0.00, xmax = 0.136532E-02, xnorm = 0.228000E-02, THR = 0.341026E-06)
Error of red space iteration 4: 0.0004861696 (mu = 0.00, xmax = 0.240856E-02, xnorm = 0.408813E-02, THR = 0.341026E-06)
Error went down by -15.51%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0010936768 (mu = -0.10, xmax = 0.148748E-02, xnorm = 0.279026E-02, THR = 0.341026E-06)
Error of red space iteration 6: 0.0001854256 (mu = -0.10, xmax = 0.122819E-02, xnorm = 0.211232E-02, THR = 0.341026E-06)
Error of red space iteration 7: 0.0002433401 (mu = -0.10, xmax = 0.163916E-02, xnorm = 0.284387E-02, THR = 0.341026E-06)
Error went down by 77.75%
Error of red space iteration 8: 0.0001935078 (mu = -0.10, xmax = 0.172155E-02, xnorm = 0.299683E-02, THR = 0.341026E-06)
Error of red space iteration 9: 0.0000902469 (mu = -0.10, xmax = 0.176065E-02, xnorm = 0.307886E-02, THR = 0.341026E-06)
Error of red space iteration 10: 0.0000342446 (mu = -0.10, xmax = 0.177425E-02, xnorm = 0.310930E-02, THR = 0.341026E-06)
Error went down by 82.30%
Error of red space iteration 11: 0.0000300536 (mu = -0.10, xmax = 0.178492E-02, xnorm = 0.313073E-02, THR = 0.341026E-06)
Error of red space iteration 12: 0.0000205269 (mu = -0.10, xmax = 0.179144E-02, xnorm = 0.314363E-02, THR = 0.341026E-06)
Error of red space iteration 13: 0.0000103833 (mu = -0.10, xmax = 0.179680E-02, xnorm = 0.315460E-02, THR = 0.341026E-06)
Error went down by 65.45%
Error of red space iteration 14: 0.0000060550 (mu = -0.10, xmax = 0.180033E-02, xnorm = 0.316155E-02, THR = 0.341026E-06)
Error of red space iteration 15: 0.0000041606 (mu = -0.10, xmax = 0.180391E-02, xnorm = 0.316823E-02, THR = 0.341026E-06)
Error of red space iteration 16: 0.0000035447 (mu = -0.10, xmax = 0.180605E-02, xnorm = 0.317221E-02, THR = 0.341026E-06)
Error went down by 41.46%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 17: 0.0003123126 (mu = -0.20, xmax = 0.149478E-02, xnorm = 0.269560E-02, THR = 0.341026E-06)
Error of red space iteration 18: 0.0001953713 (mu = -0.20, xmax = 0.134087E-02, xnorm = 0.239183E-02, THR = 0.341026E-06)
Error of red space iteration 19: 0.0001435487 (mu = -0.20, xmax = 0.105146E-02, xnorm = 0.187789E-02, THR = 0.341026E-06)
Error went down by 54.04%
Error of red space iteration 20: 0.0001022175 (mu = -0.20, xmax = 0.957955E-03, xnorm = 0.169737E-02, THR = 0.341026E-06)
Error of red space iteration 21: 0.0000969507 (mu = -0.20, xmax = 0.940238E-03, xnorm = 0.165840E-02, THR = 0.341026E-06)
Error of red space iteration 22: 0.0000345564 (mu = -0.20, xmax = 0.935569E-03, xnorm = 0.164658E-02, THR = 0.341026E-06)
Error went down by 66.19%
Error of red space iteration 23: 0.0000117251 (mu = -0.20, xmax = 0.934474E-03, xnorm = 0.164303E-02, THR = 0.341026E-06)
Error of red space iteration 24: 0.0000061730 (mu = -0.20, xmax = 0.934469E-03, xnorm = 0.164216E-02, THR = 0.341026E-06)
Error of red space iteration 25: 0.0000042839 (mu = -0.20, xmax = 0.934599E-03, xnorm = 0.164197E-02, THR = 0.341026E-06)
Error went down by 63.46%
Error of red space iteration 26: 0.0000027228 (mu = -0.20, xmax = 0.934685E-03, xnorm = 0.164199E-02, THR = 0.341026E-06)
Error of red space iteration 27: 0.0000013386 (mu = -0.20, xmax = 0.934744E-03, xnorm = 0.164204E-02, THR = 0.341026E-06)
Error of red space iteration 28: 0.0000004765 (mu = -0.20, xmax = 0.934791E-03, xnorm = 0.164210E-02, THR = 0.341026E-06)
Error went down by 82.50%
Error of red space iteration 29: 0.0000002275 (mu = -0.20, xmax = 0.934820E-03, xnorm = 0.164214E-02, THR = 0.341026E-06)
Newton equations converged in 29 iterations!
No. of matmuls in get_density: 313
>>> CPU Time used in SCF iteration is 41 minutes 43 seconds
>>> wall Time used in SCF iteration is 1 hour 23 minutes 28 seconds
** Get Fock matrix number 40
The Coulomb energy contribution 9530.75121719652
The Exchange energy contribution -91.2082343926931
The Fock energy contribution -9439.54298281047
KS electrons/energy: 429.99995351456363 -287.59550146469934 rel.err:-0.11E-06
0.60000 (xnorm) 0.00093 0.00164 0.20 0.9968 0.9999 6 39 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
40 -2817.3882061118 -0.00000109381 0.00 0.00000 0.20 3.29E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110279 sparsity: 99.956 %
Matrix AO F has nnz= 2076123 sparsity: 98.338 %
Matrix OAO D has nnz= 2110929 sparsity: 99.987 %
Matrix OAO F has nnz= 2111191 sparsity: 99.999 %
** Get new density
OAO gradnorm 3.293511942697388E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141576 au
-E(HOMO): -0.161715 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.020140 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0004833230 (mu = 0.00, xmax = 0.691342E-03, xnorm = 0.111128E-02, THR = 0.329351E-06)
Error of red space iteration 2: 0.0004075007 (mu = 0.00, xmax = 0.907771E-03, xnorm = 0.150069E-02, THR = 0.329351E-06)
Error of red space iteration 3: 0.0004207660 (mu = 0.00, xmax = 0.132430E-02, xnorm = 0.221062E-02, THR = 0.329351E-06)
Error of red space iteration 4: 0.0004700714 (mu = 0.00, xmax = 0.232463E-02, xnorm = 0.394349E-02, THR = 0.329351E-06)
Error went down by -15.35%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0010486690 (mu = -0.10, xmax = 0.139949E-02, xnorm = 0.262680E-02, THR = 0.329351E-06)
Error of red space iteration 6: 0.0001768854 (mu = -0.10, xmax = 0.118053E-02, xnorm = 0.202871E-02, THR = 0.329351E-06)
Error of red space iteration 7: 0.0002285562 (mu = -0.10, xmax = 0.159189E-02, xnorm = 0.276022E-02, THR = 0.329351E-06)
Error went down by 78.21%
Error of red space iteration 8: 0.0001906524 (mu = -0.10, xmax = 0.167176E-02, xnorm = 0.290881E-02, THR = 0.329351E-06)
Error of red space iteration 9: 0.0000863903 (mu = -0.10, xmax = 0.171005E-02, xnorm = 0.298917E-02, THR = 0.329351E-06)
Error of red space iteration 10: 0.0000331771 (mu = -0.10, xmax = 0.172287E-02, xnorm = 0.301779E-02, THR = 0.329351E-06)
Error went down by 82.60%
Error of red space iteration 11: 0.0000282631 (mu = -0.10, xmax = 0.173296E-02, xnorm = 0.303810E-02, THR = 0.329351E-06)
Error of red space iteration 12: 0.0000200655 (mu = -0.10, xmax = 0.173891E-02, xnorm = 0.304996E-02, THR = 0.329351E-06)
Error of red space iteration 13: 0.0000097913 (mu = -0.10, xmax = 0.174376E-02, xnorm = 0.306000E-02, THR = 0.329351E-06)
Error went down by 65.36%
Error of red space iteration 14: 0.0000057728 (mu = -0.10, xmax = 0.174698E-02, xnorm = 0.306636E-02, THR = 0.329351E-06)
Error of red space iteration 15: 0.0000038531 (mu = -0.10, xmax = 0.175024E-02, xnorm = 0.307247E-02, THR = 0.329351E-06)
Error of red space iteration 16: 0.0000033871 (mu = -0.10, xmax = 0.175222E-02, xnorm = 0.307616E-02, THR = 0.329351E-06)
Error went down by 41.33%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 17: 0.0003028898 (mu = -0.20, xmax = 0.145018E-02, xnorm = 0.261377E-02, THR = 0.329351E-06)
Error of red space iteration 18: 0.0001895155 (mu = -0.20, xmax = 0.130072E-02, xnorm = 0.231901E-02, THR = 0.329351E-06)
Error of red space iteration 19: 0.0001390842 (mu = -0.20, xmax = 0.101960E-02, xnorm = 0.182007E-02, THR = 0.329351E-06)
Error went down by 54.08%
Error of red space iteration 20: 0.0000989560 (mu = -0.20, xmax = 0.928649E-03, xnorm = 0.164461E-02, THR = 0.329351E-06)
Error of red space iteration 21: 0.0000940072 (mu = -0.20, xmax = 0.911442E-03, xnorm = 0.160680E-02, THR = 0.329351E-06)
Error of red space iteration 22: 0.0000335122 (mu = -0.20, xmax = 0.906910E-03, xnorm = 0.159533E-02, THR = 0.329351E-06)
Error went down by 66.13%
Error of red space iteration 23: 0.0000113810 (mu = -0.20, xmax = 0.905847E-03, xnorm = 0.159188E-02, THR = 0.329351E-06)
Error of red space iteration 24: 0.0000059801 (mu = -0.20, xmax = 0.905839E-03, xnorm = 0.159103E-02, THR = 0.329351E-06)
Error of red space iteration 25: 0.0000041476 (mu = -0.20, xmax = 0.905964E-03, xnorm = 0.159084E-02, THR = 0.329351E-06)
Error went down by 63.56%
Error of red space iteration 26: 0.0000026483 (mu = -0.20, xmax = 0.906047E-03, xnorm = 0.159085E-02, THR = 0.329351E-06)
Error of red space iteration 27: 0.0000013100 (mu = -0.20, xmax = 0.906102E-03, xnorm = 0.159090E-02, THR = 0.329351E-06)
Error of red space iteration 28: 0.0000004660 (mu = -0.20, xmax = 0.906147E-03, xnorm = 0.159095E-02, THR = 0.329351E-06)
Error went down by 82.40%
Error of red space iteration 29: 0.0000002211 (mu = -0.20, xmax = 0.906174E-03, xnorm = 0.159099E-02, THR = 0.329351E-06)
Newton equations converged in 29 iterations!
No. of matmuls in get_density: 313
>>> CPU Time used in SCF iteration is 40 minutes 43 seconds
>>> wall Time used in SCF iteration is 1 hour 21 minutes 28 seconds
** Get Fock matrix number 41
The Coulomb energy contribution 9530.74986728861
The Exchange energy contribution -91.2082444429106
The Fock energy contribution -9439.54162285758
KS electrons/energy: 429.99995351113154 -287.59549890179312 rel.err:-0.11E-06
0.60000 (xnorm) 0.00091 0.00159 0.20 0.9990 0.9999 6 40 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
41 -2817.3882071402 -0.00000102835 0.00 0.00000 0.20 3.19E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110337 sparsity: 99.959 %
Matrix AO F has nnz= 2075977 sparsity: 98.331 %
Matrix OAO D has nnz= 2110939 sparsity: 99.987 %
Matrix OAO F has nnz= 2111187 sparsity: 99.999 %
** Get new density
OAO gradnorm 3.191875768430398E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141587 au
-E(HOMO): -0.161684 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.020098 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0004683023 (mu = 0.00, xmax = 0.669494E-03, xnorm = 0.107629E-02, THR = 0.319188E-06)
Error of red space iteration 2: 0.0003947314 (mu = 0.00, xmax = 0.878600E-03, xnorm = 0.145277E-02, THR = 0.319188E-06)
Error of red space iteration 3: 0.0004076256 (mu = 0.00, xmax = 0.128029E-02, xnorm = 0.213744E-02, THR = 0.319188E-06)
Error of red space iteration 4: 0.0004550753 (mu = 0.00, xmax = 0.224523E-02, xnorm = 0.380927E-02, THR = 0.319188E-06)
Error went down by -15.29%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0010101206 (mu = -0.10, xmax = 0.133617E-02, xnorm = 0.250981E-02, THR = 0.319188E-06)
Error of red space iteration 6: 0.0001714059 (mu = -0.10, xmax = 0.113953E-02, xnorm = 0.195844E-02, THR = 0.319188E-06)
Error of red space iteration 7: 0.0002220781 (mu = -0.10, xmax = 0.154200E-02, xnorm = 0.267425E-02, THR = 0.319188E-06)
Error went down by 78.01%
Error of red space iteration 8: 0.0001852862 (mu = -0.10, xmax = 0.161994E-02, xnorm = 0.281920E-02, THR = 0.319188E-06)
Error of red space iteration 9: 0.0000833157 (mu = -0.10, xmax = 0.165744E-02, xnorm = 0.289780E-02, THR = 0.319188E-06)
Error of red space iteration 10: 0.0000321530 (mu = -0.10, xmax = 0.166982E-02, xnorm = 0.292542E-02, THR = 0.319188E-06)
Error went down by 82.65%
Error of red space iteration 11: 0.0000272858 (mu = -0.10, xmax = 0.167945E-02, xnorm = 0.294482E-02, THR = 0.319188E-06)
Error of red space iteration 12: 0.0000192511 (mu = -0.10, xmax = 0.168509E-02, xnorm = 0.295609E-02, THR = 0.319188E-06)
Error of red space iteration 13: 0.0000093713 (mu = -0.10, xmax = 0.168968E-02, xnorm = 0.296559E-02, THR = 0.319188E-06)
Error went down by 65.66%
Error of red space iteration 14: 0.0000055378 (mu = -0.10, xmax = 0.169273E-02, xnorm = 0.297163E-02, THR = 0.319188E-06)
Error of red space iteration 15: 0.0000036872 (mu = -0.10, xmax = 0.169584E-02, xnorm = 0.297746E-02, THR = 0.319188E-06)
Error of red space iteration 16: 0.0000032441 (mu = -0.10, xmax = 0.169774E-02, xnorm = 0.298101E-02, THR = 0.319188E-06)
Error went down by 41.42%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 17: 0.0002935790 (mu = -0.20, xmax = 0.140508E-02, xnorm = 0.253295E-02, THR = 0.319188E-06)
Error of red space iteration 18: 0.0001837036 (mu = -0.20, xmax = 0.126027E-02, xnorm = 0.224728E-02, THR = 0.319188E-06)
Error of red space iteration 19: 0.0001348708 (mu = -0.20, xmax = 0.987724E-03, xnorm = 0.176352E-02, THR = 0.319188E-06)
Error went down by 54.06%
Error of red space iteration 20: 0.0000960477 (mu = -0.20, xmax = 0.899493E-03, xnorm = 0.159331E-02, THR = 0.319188E-06)
Error of red space iteration 21: 0.0000911820 (mu = -0.20, xmax = 0.882786E-03, xnorm = 0.155661E-02, THR = 0.319188E-06)
Error of red space iteration 22: 0.0000324441 (mu = -0.20, xmax = 0.878377E-03, xnorm = 0.154547E-02, THR = 0.319188E-06)
Error went down by 66.22%
Error of red space iteration 23: 0.0000109913 (mu = -0.20, xmax = 0.877337E-03, xnorm = 0.154212E-02, THR = 0.319188E-06)
Error of red space iteration 24: 0.0000057756 (mu = -0.20, xmax = 0.877323E-03, xnorm = 0.154129E-02, THR = 0.319188E-06)
Error of red space iteration 25: 0.0000039986 (mu = -0.20, xmax = 0.877438E-03, xnorm = 0.154109E-02, THR = 0.319188E-06)
Error went down by 63.62%
Error of red space iteration 26: 0.0000025513 (mu = -0.20, xmax = 0.877514E-03, xnorm = 0.154110E-02, THR = 0.319188E-06)
Error of red space iteration 27: 0.0000012602 (mu = -0.20, xmax = 0.877566E-03, xnorm = 0.154114E-02, THR = 0.319188E-06)
Error of red space iteration 28: 0.0000004477 (mu = -0.20, xmax = 0.877607E-03, xnorm = 0.154119E-02, THR = 0.319188E-06)
Error went down by 82.45%
Error of red space iteration 29: 0.0000002114 (mu = -0.20, xmax = 0.877632E-03, xnorm = 0.154122E-02, THR = 0.319188E-06)
Newton equations converged in 29 iterations!
No. of matmuls in get_density: 313
>>> CPU Time used in SCF iteration is 40 minutes 46 seconds
>>> wall Time used in SCF iteration is 1 hour 21 minutes 33 seconds
** Get Fock matrix number 42
The Coulomb energy contribution 9530.74842260452
The Exchange energy contribution -91.2082498119132
The Fock energy contribution -9439.54017280187
KS electrons/energy: 429.99995350773958 -287.59548626339449 rel.err:-0.11E-06
0.60000 (xnorm) 0.00088 0.00154 0.20 1.0101 0.9999 6 41 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
42 -2817.3882081159 -0.00000097575 0.00 0.00000 0.20 3.09E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110283 sparsity: 99.956 %
Matrix AO F has nnz= 2075793 sparsity: 98.322 %
Matrix OAO D has nnz= 2110909 sparsity: 99.986 %
Matrix OAO F has nnz= 2111183 sparsity: 99.999 %
** Get new density
OAO gradnorm 3.094194651657723E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141596 au
-E(HOMO): -0.161658 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.020062 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0004540904 (mu = 0.00, xmax = 0.649093E-03, xnorm = 0.104333E-02, THR = 0.309419E-06)
Error of red space iteration 2: 0.0003830625 (mu = 0.00, xmax = 0.851948E-03, xnorm = 0.140829E-02, THR = 0.309419E-06)
Error of red space iteration 3: 0.0003949110 (mu = 0.00, xmax = 0.123640E-02, xnorm = 0.206356E-02, THR = 0.309419E-06)
Error of red space iteration 4: 0.0004391105 (mu = 0.00, xmax = 0.215239E-02, xnorm = 0.364991E-02, THR = 0.309419E-06)
Error went down by -14.63%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0009697626 (mu = -0.10, xmax = 0.127186E-02, xnorm = 0.238918E-02, THR = 0.309419E-06)
Error of red space iteration 6: 0.0001621603 (mu = -0.10, xmax = 0.109094E-02, xnorm = 0.187371E-02, THR = 0.309419E-06)
Error of red space iteration 7: 0.0001952102 (mu = -0.10, xmax = 0.149846E-02, xnorm = 0.259752E-02, THR = 0.309419E-06)
Error went down by 79.87%
Error of red space iteration 8: 0.0001821845 (mu = -0.10, xmax = 0.157571E-02, xnorm = 0.274190E-02, THR = 0.309419E-06)
Error of red space iteration 9: 0.0000828209 (mu = -0.10, xmax = 0.161163E-02, xnorm = 0.281741E-02, THR = 0.309419E-06)
Error of red space iteration 10: 0.0000314643 (mu = -0.10, xmax = 0.162344E-02, xnorm = 0.284359E-02, THR = 0.309419E-06)
Error went down by 82.73%
Error of red space iteration 11: 0.0000250340 (mu = -0.10, xmax = 0.163249E-02, xnorm = 0.286185E-02, THR = 0.309419E-06)
Error of red space iteration 12: 0.0000189215 (mu = -0.10, xmax = 0.163751E-02, xnorm = 0.287204E-02, THR = 0.309419E-06)
Error of red space iteration 13: 0.0000088193 (mu = -0.10, xmax = 0.164148E-02, xnorm = 0.288039E-02, THR = 0.309419E-06)
Error went down by 64.77%
Error of red space iteration 14: 0.0000052780 (mu = -0.10, xmax = 0.164420E-02, xnorm = 0.288578E-02, THR = 0.309419E-06)
Error of red space iteration 15: 0.0000033211 (mu = -0.10, xmax = 0.164689E-02, xnorm = 0.289083E-02, THR = 0.309419E-06)
Error of red space iteration 16: 0.0000029640 (mu = -0.10, xmax = 0.164859E-02, xnorm = 0.289405E-02, THR = 0.309419E-06)
Error went down by 43.84%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 17: 0.0002849870 (mu = -0.20, xmax = 0.136434E-02, xnorm = 0.245885E-02, THR = 0.309419E-06)
Error of red space iteration 18: 0.0001783504 (mu = -0.20, xmax = 0.122354E-02, xnorm = 0.218123E-02, THR = 0.309419E-06)
Error of red space iteration 19: 0.0001309412 (mu = -0.20, xmax = 0.958441E-03, xnorm = 0.171077E-02, THR = 0.309419E-06)
Error went down by 54.05%
Error of red space iteration 20: 0.0000932385 (mu = -0.20, xmax = 0.872767E-03, xnorm = 0.154552E-02, THR = 0.309419E-06)
Error of red space iteration 21: 0.0000885871 (mu = -0.20, xmax = 0.856576E-03, xnorm = 0.150996E-02, THR = 0.309419E-06)
Error of red space iteration 22: 0.0000314742 (mu = -0.20, xmax = 0.852299E-03, xnorm = 0.149915E-02, THR = 0.309419E-06)
Error went down by 66.24%
Error of red space iteration 23: 0.0000106728 (mu = -0.20, xmax = 0.851288E-03, xnorm = 0.149590E-02, THR = 0.309419E-06)
Error of red space iteration 24: 0.0000056088 (mu = -0.20, xmax = 0.851274E-03, xnorm = 0.149509E-02, THR = 0.309419E-06)
Error of red space iteration 25: 0.0000038865 (mu = -0.20, xmax = 0.851385E-03, xnorm = 0.149490E-02, THR = 0.309419E-06)
Error went down by 63.59%
Error of red space iteration 26: 0.0000024864 (mu = -0.20, xmax = 0.851457E-03, xnorm = 0.149490E-02, THR = 0.309419E-06)
Error of red space iteration 27: 0.0000012259 (mu = -0.20, xmax = 0.851507E-03, xnorm = 0.149494E-02, THR = 0.309419E-06)
Error of red space iteration 28: 0.0000004305 (mu = -0.20, xmax = 0.851546E-03, xnorm = 0.149499E-02, THR = 0.309419E-06)
Error went down by 82.69%
Error of red space iteration 29: 0.0000001989 (mu = -0.20, xmax = 0.851571E-03, xnorm = 0.149502E-02, THR = 0.309419E-06)
Newton equations converged in 29 iterations!
No. of matmuls in get_density: 313
>>> CPU Time used in SCF iteration is 40 minutes 36 seconds
>>> wall Time used in SCF iteration is 1 hour 21 minutes 15 seconds
** Get Fock matrix number 43
The Coulomb energy contribution 9530.74728700100
The Exchange energy contribution -91.2082610008740
The Fock energy contribution -9439.53902601300
KS electrons/energy: 429.99995350463394 -287.59549123725304 rel.err:-0.11E-06
0.60000 (xnorm) 0.00085 0.00150 0.20 1.0014 0.9999 6 42 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
43 -2817.3882090257 -0.00000090977 0.00 0.00000 0.20 3.00E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110287 sparsity: 99.956 %
Matrix AO F has nnz= 2075697 sparsity: 98.318 %
Matrix OAO D has nnz= 2110919 sparsity: 99.986 %
Matrix OAO F has nnz= 2111187 sparsity: 99.999 %
** Get new density
OAO gradnorm 3.001068554279661E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141606 au
-E(HOMO): -0.161630 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.020024 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0004406642 (mu = 0.00, xmax = 0.629402E-03, xnorm = 0.101174E-02, THR = 0.300107E-06)
Error of red space iteration 2: 0.0003714782 (mu = 0.00, xmax = 0.825361E-03, xnorm = 0.136450E-02, THR = 0.300107E-06)
Error of red space iteration 3: 0.0003826591 (mu = 0.00, xmax = 0.119541E-02, xnorm = 0.199525E-02, THR = 0.300107E-06)
Error of red space iteration 4: 0.0004242002 (mu = 0.00, xmax = 0.208260E-02, xnorm = 0.353177E-02, THR = 0.300107E-06)
Error went down by -14.19%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0009310181 (mu = -0.10, xmax = 0.122390E-02, xnorm = 0.229963E-02, THR = 0.300107E-06)
Error of red space iteration 6: 0.0001567766 (mu = -0.10, xmax = 0.105534E-02, xnorm = 0.181273E-02, THR = 0.300107E-06)
Error of red space iteration 7: 0.0001851511 (mu = -0.10, xmax = 0.145282E-02, xnorm = 0.251865E-02, THR = 0.300107E-06)
Error went down by 80.11%
Error of red space iteration 8: 0.0001752821 (mu = -0.10, xmax = 0.152836E-02, xnorm = 0.265985E-02, THR = 0.300107E-06)
Error of red space iteration 9: 0.0000818401 (mu = -0.10, xmax = 0.156316E-02, xnorm = 0.273301E-02, THR = 0.300107E-06)
Error of red space iteration 10: 0.0000305654 (mu = -0.10, xmax = 0.157462E-02, xnorm = 0.275839E-02, THR = 0.300107E-06)
Error went down by 82.56%
Error of red space iteration 11: 0.0000238456 (mu = -0.10, xmax = 0.158343E-02, xnorm = 0.277614E-02, THR = 0.300107E-06)
Error of red space iteration 12: 0.0000182911 (mu = -0.10, xmax = 0.158826E-02, xnorm = 0.278595E-02, THR = 0.300107E-06)
Error of red space iteration 13: 0.0000085127 (mu = -0.10, xmax = 0.159208E-02, xnorm = 0.279399E-02, THR = 0.300107E-06)
Error went down by 64.30%
Error of red space iteration 14: 0.0000051069 (mu = -0.10, xmax = 0.159471E-02, xnorm = 0.279920E-02, THR = 0.300107E-06)
Error of red space iteration 15: 0.0000031018 (mu = -0.10, xmax = 0.159731E-02, xnorm = 0.280409E-02, THR = 0.300107E-06)
Error of red space iteration 16: 0.0000028327 (mu = -0.10, xmax = 0.159898E-02, xnorm = 0.280724E-02, THR = 0.300107E-06)
Error went down by 44.53%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 17: 0.0002764917 (mu = -0.20, xmax = 0.132327E-02, xnorm = 0.238511E-02, THR = 0.300107E-06)
Error of red space iteration 18: 0.0001730237 (mu = -0.20, xmax = 0.118670E-02, xnorm = 0.211580E-02, THR = 0.300107E-06)
Error of red space iteration 19: 0.0001270337 (mu = -0.20, xmax = 0.929453E-03, xnorm = 0.165924E-02, THR = 0.300107E-06)
Error went down by 54.06%
Error of red space iteration 20: 0.0000904738 (mu = -0.20, xmax = 0.846331E-03, xnorm = 0.149892E-02, THR = 0.300107E-06)
Error of red space iteration 21: 0.0000860294 (mu = -0.20, xmax = 0.830593E-03, xnorm = 0.146436E-02, THR = 0.300107E-06)
Error of red space iteration 22: 0.0000305396 (mu = -0.20, xmax = 0.826423E-03, xnorm = 0.145384E-02, THR = 0.300107E-06)
Error went down by 66.24%
Error of red space iteration 23: 0.0000103323 (mu = -0.20, xmax = 0.825429E-03, xnorm = 0.145067E-02, THR = 0.300107E-06)
Error of red space iteration 24: 0.0000054306 (mu = -0.20, xmax = 0.825405E-03, xnorm = 0.144986E-02, THR = 0.300107E-06)
Error of red space iteration 25: 0.0000037636 (mu = -0.20, xmax = 0.825505E-03, xnorm = 0.144967E-02, THR = 0.300107E-06)
Error went down by 63.57%
Error of red space iteration 26: 0.0000024062 (mu = -0.20, xmax = 0.825572E-03, xnorm = 0.144966E-02, THR = 0.300107E-06)
Error of red space iteration 27: 0.0000011841 (mu = -0.20, xmax = 0.825617E-03, xnorm = 0.144970E-02, THR = 0.300107E-06)
Error of red space iteration 28: 0.0000004137 (mu = -0.20, xmax = 0.825654E-03, xnorm = 0.144974E-02, THR = 0.300107E-06)
Error went down by 82.80%
Error of red space iteration 29: 0.0000001890 (mu = -0.20, xmax = 0.825677E-03, xnorm = 0.144977E-02, THR = 0.300107E-06)
Newton equations converged in 29 iterations!
No. of matmuls in get_density: 313
>>> CPU Time used in SCF iteration is 40 minutes 56 seconds
>>> wall Time used in SCF iteration is 1 hour 21 minutes 55 seconds
** Get Fock matrix number 44
The Coulomb energy contribution 9530.74595859286
The Exchange energy contribution -91.2082662618598
The Fock energy contribution -9439.53769233833
KS electrons/energy: 429.99995350151869 -287.59548048918509 rel.err:-0.11E-06
0.60000 (xnorm) 0.00083 0.00145 0.20 1.0010 0.9999 6 43 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
44 -2817.3882098808 -0.00000085514 0.00 0.00000 0.20 2.91E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110309 sparsity: 99.957 %
Matrix AO F has nnz= 2075585 sparsity: 98.313 %
Matrix OAO D has nnz= 2110959 sparsity: 99.988 %
Matrix OAO F has nnz= 2111183 sparsity: 99.999 %
** Get new density
OAO gradnorm 2.912258025187044E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141615 au
-E(HOMO): -0.161606 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019991 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0004275095 (mu = 0.00, xmax = 0.610868E-03, xnorm = 0.981719E-03, THR = 0.291226E-06)
Error of red space iteration 2: 0.0003607492 (mu = 0.00, xmax = 0.801513E-03, xnorm = 0.132458E-02, THR = 0.291226E-06)
Error of red space iteration 3: 0.0003712725 (mu = 0.00, xmax = 0.115758E-02, xnorm = 0.193132E-02, THR = 0.291226E-06)
Error of red space iteration 4: 0.0004096797 (mu = 0.00, xmax = 0.199847E-02, xnorm = 0.338679E-02, THR = 0.291226E-06)
Error went down by -13.56%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0008986089 (mu = -0.10, xmax = 0.117014E-02, xnorm = 0.219805E-02, THR = 0.291226E-06)
Error of red space iteration 6: 0.0001502521 (mu = -0.10, xmax = 0.101190E-02, xnorm = 0.173665E-02, THR = 0.291226E-06)
Error of red space iteration 7: 0.0001626784 (mu = -0.10, xmax = 0.141233E-02, xnorm = 0.244688E-02, THR = 0.291226E-06)
Error went down by 81.90%
Error of red space iteration 8: 0.0001683743 (mu = -0.10, xmax = 0.148808E-02, xnorm = 0.258906E-02, THR = 0.291226E-06)
Error of red space iteration 9: 0.0000823301 (mu = -0.10, xmax = 0.152146E-02, xnorm = 0.265934E-02, THR = 0.291226E-06)
Error of red space iteration 10: 0.0000302092 (mu = -0.10, xmax = 0.153240E-02, xnorm = 0.268338E-02, THR = 0.291226E-06)
Error went down by 82.06%
Error of red space iteration 11: 0.0000215990 (mu = -0.10, xmax = 0.154069E-02, xnorm = 0.270015E-02, THR = 0.291226E-06)
Error of red space iteration 12: 0.0000181219 (mu = -0.10, xmax = 0.154503E-02, xnorm = 0.270915E-02, THR = 0.291226E-06)
Error of red space iteration 13: 0.0000081000 (mu = -0.10, xmax = 0.154832E-02, xnorm = 0.271618E-02, THR = 0.291226E-06)
Error went down by 62.50%
Error of red space iteration 14: 0.0000048364 (mu = -0.10, xmax = 0.155068E-02, xnorm = 0.272087E-02, THR = 0.291226E-06)
Error of red space iteration 15: 0.0000028108 (mu = -0.10, xmax = 0.155290E-02, xnorm = 0.272507E-02, THR = 0.291226E-06)
Error of red space iteration 16: 0.0000025092 (mu = -0.10, xmax = 0.155438E-02, xnorm = 0.272789E-02, THR = 0.291226E-06)
Error went down by 48.12%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 17: 0.0002686776 (mu = -0.20, xmax = 0.128629E-02, xnorm = 0.231747E-02, THR = 0.291226E-06)
Error of red space iteration 18: 0.0001681819 (mu = -0.20, xmax = 0.115336E-02, xnorm = 0.205554E-02, THR = 0.291226E-06)
Error of red space iteration 19: 0.0001234268 (mu = -0.20, xmax = 0.903147E-03, xnorm = 0.161165E-02, THR = 0.291226E-06)
Error went down by 54.06%
Error of red space iteration 20: 0.0000878617 (mu = -0.20, xmax = 0.822115E-03, xnorm = 0.145547E-02, THR = 0.291226E-06)
Error of red space iteration 21: 0.0000836595 (mu = -0.20, xmax = 0.806784E-03, xnorm = 0.142183E-02, THR = 0.291226E-06)
Error of red space iteration 22: 0.0000296780 (mu = -0.20, xmax = 0.802731E-03, xnorm = 0.141160E-02, THR = 0.291226E-06)
Error went down by 66.22%
Error of red space iteration 23: 0.0000100569 (mu = -0.20, xmax = 0.801767E-03, xnorm = 0.140851E-02, THR = 0.291226E-06)
Error of red space iteration 24: 0.0000052996 (mu = -0.20, xmax = 0.801746E-03, xnorm = 0.140773E-02, THR = 0.291226E-06)
Error of red space iteration 25: 0.0000036815 (mu = -0.20, xmax = 0.801847E-03, xnorm = 0.140754E-02, THR = 0.291226E-06)
Error went down by 63.39%
Error of red space iteration 26: 0.0000023552 (mu = -0.20, xmax = 0.801913E-03, xnorm = 0.140754E-02, THR = 0.291226E-06)
Error of red space iteration 27: 0.0000011598 (mu = -0.20, xmax = 0.801959E-03, xnorm = 0.140757E-02, THR = 0.291226E-06)
Error of red space iteration 28: 0.0000004024 (mu = -0.20, xmax = 0.801995E-03, xnorm = 0.140761E-02, THR = 0.291226E-06)
Error went down by 82.92%
Error of red space iteration 29: 0.0000001803 (mu = -0.20, xmax = 0.802018E-03, xnorm = 0.140764E-02, THR = 0.291226E-06)
Newton equations converged in 29 iterations!
No. of matmuls in get_density: 313
>>> CPU Time used in SCF iteration is 40 minutes 46 seconds
>>> wall Time used in SCF iteration is 1 hour 21 minutes 34 seconds
** Get Fock matrix number 45
The Coulomb energy contribution 9530.74473257284
The Exchange energy contribution -91.2082794139856
The Fock energy contribution -9439.53645316413
KS electrons/energy: 429.99995349879322 -287.59549150865632 rel.err:-0.11E-06
0.60000 (xnorm) 0.00080 0.00141 0.20 1.0077 0.9999 6 44 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
45 -2817.3882106920 -0.00000081118 0.00 0.00000 0.20 2.83E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110319 sparsity: 99.958 %
Matrix AO F has nnz= 2075419 sparsity: 98.305 %
Matrix OAO D has nnz= 2110967 sparsity: 99.989 %
Matrix OAO F has nnz= 2111177 sparsity: 99.998 %
** Get new density
OAO gradnorm 2.827070964003209E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141625 au
-E(HOMO): -0.161580 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019955 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0004152771 (mu = 0.00, xmax = 0.592799E-03, xnorm = 0.952790E-03, THR = 0.282707E-06)
Error of red space iteration 2: 0.0003502768 (mu = 0.00, xmax = 0.776919E-03, xnorm = 0.128421E-02, THR = 0.282707E-06)
Error of red space iteration 3: 0.0003599123 (mu = 0.00, xmax = 0.111768E-02, xnorm = 0.186498E-02, THR = 0.282707E-06)
Error of red space iteration 4: 0.0003942838 (mu = 0.00, xmax = 0.192836E-02, xnorm = 0.326820E-02, THR = 0.282707E-06)
Error went down by -12.56%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0008622790 (mu = -0.10, xmax = 0.113679E-02, xnorm = 0.213485E-02, THR = 0.282707E-06)
Error of red space iteration 6: 0.0001453981 (mu = -0.10, xmax = 0.977646E-03, xnorm = 0.167813E-02, THR = 0.282707E-06)
Error of red space iteration 7: 0.0001501441 (mu = -0.10, xmax = 0.136906E-02, xnorm = 0.237231E-02, THR = 0.282707E-06)
Error went down by 82.59%
Error of red space iteration 8: 0.0001564057 (mu = -0.10, xmax = 0.144433E-02, xnorm = 0.251358E-02, THR = 0.282707E-06)
Error of red space iteration 9: 0.0000835368 (mu = -0.10, xmax = 0.147666E-02, xnorm = 0.258179E-02, THR = 0.282707E-06)
Error of red space iteration 10: 0.0000301883 (mu = -0.10, xmax = 0.148722E-02, xnorm = 0.260486E-02, THR = 0.282707E-06)
Error went down by 80.70%
Error of red space iteration 11: 0.0000198444 (mu = -0.10, xmax = 0.149537E-02, xnorm = 0.262132E-02, THR = 0.282707E-06)
Error of red space iteration 12: 0.0000178048 (mu = -0.10, xmax = 0.149956E-02, xnorm = 0.263003E-02, THR = 0.282707E-06)
Error of red space iteration 13: 0.0000078218 (mu = -0.10, xmax = 0.150270E-02, xnorm = 0.263672E-02, THR = 0.282707E-06)
Error went down by 60.58%
Error of red space iteration 14: 0.0000047038 (mu = -0.10, xmax = 0.150504E-02, xnorm = 0.264136E-02, THR = 0.282707E-06)
Error of red space iteration 15: 0.0000026470 (mu = -0.10, xmax = 0.150717E-02, xnorm = 0.264540E-02, THR = 0.282707E-06)
Error of red space iteration 16: 0.0000023246 (mu = -0.10, xmax = 0.150865E-02, xnorm = 0.264821E-02, THR = 0.282707E-06)
Error went down by 50.58%
Error of red space iteration 17: 0.0000018354 (mu = -0.10, xmax = 0.150973E-02, xnorm = 0.265024E-02, THR = 0.282707E-06)
Error of red space iteration 18: 0.0000010927 (mu = -0.10, xmax = 0.151063E-02, xnorm = 0.265187E-02, THR = 0.282707E-06)
Error of red space iteration 19: 0.0000006268 (mu = -0.10, xmax = 0.151120E-02, xnorm = 0.265288E-02, THR = 0.282707E-06)
Error went down by 65.85%
Error of red space iteration 20: 0.0000005134 (mu = -0.10, xmax = 0.151155E-02, xnorm = 0.265351E-02, THR = 0.282707E-06)
Error of red space iteration 21: 0.0000003093 (mu = -0.10, xmax = 0.151172E-02, xnorm = 0.265382E-02, THR = 0.282707E-06)
Error of red space iteration 22: 0.0000001522 (mu = -0.10, xmax = 0.151182E-02, xnorm = 0.265400E-02, THR = 0.282707E-06)
Newton equations converged in 22 iterations!
No. of matmuls in get_density: 243
>>> CPU Time used in SCF iteration is 39 minutes 31 seconds
>>> wall Time used in SCF iteration is 1 hour 19 minutes 4 seconds
** Get Fock matrix number 46
The Coulomb energy contribution 9530.74277607490
The Exchange energy contribution -91.2082904852959
The Fock energy contribution -9439.53448559347
KS electrons/energy: 429.99995349335194 -287.59547740110759 rel.err:-0.11E-06
0.60000 (xnorm) 0.00151 0.00265 0.10 0.9920 0.9999 6 45 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
46 -2817.3882121324 -0.00000144042 0.00 0.00000 0.10 2.68E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110293 sparsity: 99.957 %
Matrix AO F has nnz= 2075163 sparsity: 98.293 %
Matrix OAO D has nnz= 2110941 sparsity: 99.987 %
Matrix OAO F has nnz= 2111185 sparsity: 99.999 %
** Get new density
OAO gradnorm 2.681437460174327E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141640 au
-E(HOMO): -0.161539 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019899 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0003918153 (mu = 0.00, xmax = 0.560158E-03, xnorm = 0.900210E-03, THR = 0.268144E-06)
Error of red space iteration 2: 0.0003302431 (mu = 0.00, xmax = 0.736002E-03, xnorm = 0.121621E-02, THR = 0.268144E-06)
Error of red space iteration 3: 0.0003362802 (mu = 0.00, xmax = 0.106058E-02, xnorm = 0.176909E-02, THR = 0.268144E-06)
Error of red space iteration 4: 0.0003423747 (mu = 0.00, xmax = 0.187501E-02, xnorm = 0.317872E-02, THR = 0.268144E-06)
Error went down by -3.67%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0006878016 (mu = -0.10, xmax = 0.101776E-02, xnorm = 0.191663E-02, THR = 0.268144E-06)
Error of red space iteration 6: 0.0001321198 (mu = -0.10, xmax = 0.938074E-03, xnorm = 0.161034E-02, THR = 0.268144E-06)
Error of red space iteration 7: 0.0000959028 (mu = -0.10, xmax = 0.130561E-02, xnorm = 0.226208E-02, THR = 0.268144E-06)
Error went down by 86.06%
Error of red space iteration 8: 0.0000909912 (mu = -0.10, xmax = 0.137621E-02, xnorm = 0.239559E-02, THR = 0.268144E-06)
Error of red space iteration 9: 0.0000623790 (mu = -0.10, xmax = 0.140333E-02, xnorm = 0.245401E-02, THR = 0.268144E-06)
Error of red space iteration 10: 0.0000371915 (mu = -0.10, xmax = 0.141123E-02, xnorm = 0.247102E-02, THR = 0.268144E-06)
Error went down by 59.13%
Error of red space iteration 11: 0.0000152845 (mu = -0.10, xmax = 0.141784E-02, xnorm = 0.248443E-02, THR = 0.268144E-06)
Error of red space iteration 12: 0.0000118597 (mu = -0.10, xmax = 0.142174E-02, xnorm = 0.249263E-02, THR = 0.268144E-06)
Error of red space iteration 13: 0.0000074650 (mu = -0.10, xmax = 0.142434E-02, xnorm = 0.249820E-02, THR = 0.268144E-06)
Error went down by 51.16%
Error of red space iteration 14: 0.0000058978 (mu = -0.10, xmax = 0.142634E-02, xnorm = 0.250212E-02, THR = 0.268144E-06)
Error of red space iteration 15: 0.0000027955 (mu = -0.10, xmax = 0.142807E-02, xnorm = 0.250539E-02, THR = 0.268144E-06)
Error of red space iteration 16: 0.0000021474 (mu = -0.10, xmax = 0.142934E-02, xnorm = 0.250781E-02, THR = 0.268144E-06)
Error went down by 63.59%
Error of red space iteration 17: 0.0000016518 (mu = -0.10, xmax = 0.143031E-02, xnorm = 0.250964E-02, THR = 0.268144E-06)
Error of red space iteration 18: 0.0000010058 (mu = -0.10, xmax = 0.143111E-02, xnorm = 0.251109E-02, THR = 0.268144E-06)
Error of red space iteration 19: 0.0000004432 (mu = -0.10, xmax = 0.143164E-02, xnorm = 0.251203E-02, THR = 0.268144E-06)
Error went down by 73.17%
Error of red space iteration 20: 0.0000003452 (mu = -0.10, xmax = 0.143198E-02, xnorm = 0.251264E-02, THR = 0.268144E-06)
Error of red space iteration 21: 0.0000002670 (mu = -0.10, xmax = 0.143213E-02, xnorm = 0.251292E-02, THR = 0.268144E-06)
Newton equations converged in 21 iterations!
No. of matmuls in get_density: 233
>>> CPU Time used in SCF iteration is 38 minutes 58 seconds
>>> wall Time used in SCF iteration is 1 hour 17 minutes 59 seconds
** Get Fock matrix number 47
The Coulomb energy contribution 9530.74053245165
The Exchange energy contribution -91.2082971725059
The Fock energy contribution -9439.53223529254
KS electrons/energy: 429.99995348888797 -287.59545608767911 rel.err:-0.11E-06
0.60000 (xnorm) 0.00143 0.00251 0.10 0.9934 0.9999 6 46 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
47 -2817.3882134242 -0.00000129175 0.00 0.00000 0.10 2.55E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110299 sparsity: 99.957 %
Matrix AO F has nnz= 2074889 sparsity: 98.280 %
Matrix OAO D has nnz= 2110961 sparsity: 99.988 %
Matrix OAO F has nnz= 2111181 sparsity: 99.999 %
** Get new density
OAO gradnorm 2.554860759152534E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141656 au
-E(HOMO): -0.161493 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019837 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0003719813 (mu = 0.00, xmax = 0.529844E-03, xnorm = 0.851782E-03, THR = 0.255486E-06)
Error of red space iteration 2: 0.0003139105 (mu = 0.00, xmax = 0.695529E-03, xnorm = 0.115008E-02, THR = 0.255486E-06)
Error of red space iteration 3: 0.0003238520 (mu = 0.00, xmax = 0.992828E-03, xnorm = 0.165635E-02, THR = 0.255486E-06)
Error of red space iteration 4: 0.0003619226 (mu = 0.00, xmax = 0.165818E-02, xnorm = 0.280773E-02, THR = 0.255486E-06)
Error went down by -15.29%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0008290850 (mu = -0.10, xmax = 0.973417E-03, xnorm = 0.183131E-02, THR = 0.255486E-06)
Error of red space iteration 6: 0.0001317463 (mu = -0.10, xmax = 0.844612E-03, xnorm = 0.144786E-02, THR = 0.255486E-06)
Error of red space iteration 7: 0.0001384275 (mu = -0.10, xmax = 0.122877E-02, xnorm = 0.212848E-02, THR = 0.255486E-06)
Error went down by 83.30%
Error of red space iteration 8: 0.0001525310 (mu = -0.10, xmax = 0.129861E-02, xnorm = 0.226043E-02, THR = 0.255486E-06)
Error of red space iteration 9: 0.0000636249 (mu = -0.10, xmax = 0.132892E-02, xnorm = 0.232387E-02, THR = 0.255486E-06)
Error of red space iteration 10: 0.0000293856 (mu = -0.10, xmax = 0.133791E-02, xnorm = 0.234345E-02, THR = 0.255486E-06)
Error went down by 80.73%
Error of red space iteration 11: 0.0000207366 (mu = -0.10, xmax = 0.134385E-02, xnorm = 0.235569E-02, THR = 0.255486E-06)
Error of red space iteration 12: 0.0000156261 (mu = -0.10, xmax = 0.134674E-02, xnorm = 0.236195E-02, THR = 0.255486E-06)
Error of red space iteration 13: 0.0000060272 (mu = -0.10, xmax = 0.134880E-02, xnorm = 0.236664E-02, THR = 0.255486E-06)
Error went down by 70.93%
Error of red space iteration 14: 0.0000041991 (mu = -0.10, xmax = 0.135032E-02, xnorm = 0.236973E-02, THR = 0.255486E-06)
Error of red space iteration 15: 0.0000026278 (mu = -0.10, xmax = 0.135164E-02, xnorm = 0.237226E-02, THR = 0.255486E-06)
Error of red space iteration 16: 0.0000019642 (mu = -0.10, xmax = 0.135254E-02, xnorm = 0.237402E-02, THR = 0.255486E-06)
Error went down by 53.22%
Error of red space iteration 17: 0.0000011987 (mu = -0.10, xmax = 0.135326E-02, xnorm = 0.237540E-02, THR = 0.255486E-06)
Error of red space iteration 18: 0.0000007723 (mu = -0.10, xmax = 0.135394E-02, xnorm = 0.237664E-02, THR = 0.255486E-06)
Error of red space iteration 19: 0.0000005910 (mu = -0.10, xmax = 0.135439E-02, xnorm = 0.237745E-02, THR = 0.255486E-06)
Error went down by 50.70%
Error of red space iteration 20: 0.0000004527 (mu = -0.10, xmax = 0.135469E-02, xnorm = 0.237799E-02, THR = 0.255486E-06)
Error of red space iteration 21: 0.0000002309 (mu = -0.10, xmax = 0.135487E-02, xnorm = 0.237831E-02, THR = 0.255486E-06)
Newton equations converged in 21 iterations!
No. of matmuls in get_density: 233
>>> CPU Time used in SCF iteration is 38 minutes 57 seconds
>>> wall Time used in SCF iteration is 1 hour 17 minutes 56 seconds
** Get Fock matrix number 48
The Coulomb energy contribution 9530.73875423060
The Exchange energy contribution -91.2083182017514
The Fock energy contribution -9439.53043603763
KS electrons/energy: 429.99995348451500 -287.59547594132056 rel.err:-0.11E-06
0.60000 (xnorm) 0.00135 0.00238 0.10 1.0045 0.9998 6 47 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
48 -2817.3882145942 -0.00000117001 0.00 0.00000 0.10 2.42E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110323 sparsity: 99.958 %
Matrix AO F has nnz= 2074623 sparsity: 98.267 %
Matrix OAO D has nnz= 2110953 sparsity: 99.988 %
Matrix OAO F has nnz= 2111179 sparsity: 99.999 %
** Get new density
OAO gradnorm 2.416954370806661E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141669 au
-E(HOMO): -0.161460 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019791 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0003525391 (mu = 0.00, xmax = 0.502269E-03, xnorm = 0.807322E-03, THR = 0.241695E-06)
Error of red space iteration 2: 0.0002991761 (mu = 0.00, xmax = 0.660022E-03, xnorm = 0.109083E-02, THR = 0.241695E-06)
Error of red space iteration 3: 0.0003148422 (mu = 0.00, xmax = 0.937358E-03, xnorm = 0.156292E-02, THR = 0.241695E-06)
Error of red space iteration 4: 0.0003610846 (mu = 0.00, xmax = 0.147275E-02, xnorm = 0.248827E-02, THR = 0.241695E-06)
Error went down by -20.69%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0010169971 (mu = -0.10, xmax = 0.973487E-03, xnorm = 0.182447E-02, THR = 0.241695E-06)
Error of red space iteration 6: 0.0001293216 (mu = -0.10, xmax = 0.770908E-03, xnorm = 0.131871E-02, THR = 0.241695E-06)
Error of red space iteration 7: 0.0001496240 (mu = -0.10, xmax = 0.115919E-02, xnorm = 0.200547E-02, THR = 0.241695E-06)
Error went down by 85.29%
Error of red space iteration 8: 0.0001779832 (mu = -0.10, xmax = 0.122857E-02, xnorm = 0.213628E-02, THR = 0.241695E-06)
Error of red space iteration 9: 0.0000555710 (mu = -0.10, xmax = 0.126141E-02, xnorm = 0.220398E-02, THR = 0.241695E-06)
Error of red space iteration 10: 0.0000248236 (mu = -0.10, xmax = 0.127138E-02, xnorm = 0.222540E-02, THR = 0.241695E-06)
Error went down by 86.05%
Error of red space iteration 11: 0.0000186042 (mu = -0.10, xmax = 0.127720E-02, xnorm = 0.223736E-02, THR = 0.241695E-06)
Error of red space iteration 12: 0.0000149199 (mu = -0.10, xmax = 0.127986E-02, xnorm = 0.224330E-02, THR = 0.241695E-06)
Error of red space iteration 13: 0.0000058347 (mu = -0.10, xmax = 0.128162E-02, xnorm = 0.224738E-02, THR = 0.241695E-06)
Error went down by 68.64%
Error of red space iteration 14: 0.0000042599 (mu = -0.10, xmax = 0.128301E-02, xnorm = 0.225019E-02, THR = 0.241695E-06)
Error of red space iteration 15: 0.0000026159 (mu = -0.10, xmax = 0.128410E-02, xnorm = 0.225232E-02, THR = 0.241695E-06)
Error of red space iteration 16: 0.0000020154 (mu = -0.10, xmax = 0.128486E-02, xnorm = 0.225382E-02, THR = 0.241695E-06)
Error went down by 52.69%
Error of red space iteration 17: 0.0000012280 (mu = -0.10, xmax = 0.128545E-02, xnorm = 0.225496E-02, THR = 0.241695E-06)
Error of red space iteration 18: 0.0000008410 (mu = -0.10, xmax = 0.128605E-02, xnorm = 0.225607E-02, THR = 0.241695E-06)
Error of red space iteration 19: 0.0000006525 (mu = -0.10, xmax = 0.128645E-02, xnorm = 0.225679E-02, THR = 0.241695E-06)
Error went down by 46.87%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 20: 0.0002226945 (mu = -0.20, xmax = 0.106420E-02, xnorm = 0.191644E-02, THR = 0.241695E-06)
Error of red space iteration 21: 0.0001394459 (mu = -0.20, xmax = 0.953596E-03, xnorm = 0.169872E-02, THR = 0.241695E-06)
Error of red space iteration 22: 0.0001019771 (mu = -0.20, xmax = 0.745245E-03, xnorm = 0.132932E-02, THR = 0.241695E-06)
Error went down by 54.21%
Error of red space iteration 23: 0.0000720147 (mu = -0.20, xmax = 0.677710E-03, xnorm = 0.119932E-02, THR = 0.241695E-06)
Error of red space iteration 24: 0.0000688965 (mu = -0.20, xmax = 0.664939E-03, xnorm = 0.117137E-02, THR = 0.241695E-06)
Error of red space iteration 25: 0.0000247199 (mu = -0.20, xmax = 0.661576E-03, xnorm = 0.116292E-02, THR = 0.241695E-06)
Error went down by 65.67%
Error of red space iteration 26: 0.0000084044 (mu = -0.20, xmax = 0.660764E-03, xnorm = 0.116035E-02, THR = 0.241695E-06)
Error of red space iteration 27: 0.0000042934 (mu = -0.20, xmax = 0.660730E-03, xnorm = 0.115968E-02, THR = 0.241695E-06)
Error of red space iteration 28: 0.0000029420 (mu = -0.20, xmax = 0.660799E-03, xnorm = 0.115950E-02, THR = 0.241695E-06)
Error went down by 64.99%
Error of red space iteration 29: 0.0000019361 (mu = -0.20, xmax = 0.660844E-03, xnorm = 0.115948E-02, THR = 0.241695E-06)
Error of red space iteration 30: 0.0000009878 (mu = -0.20, xmax = 0.660875E-03, xnorm = 0.115950E-02, THR = 0.241695E-06)
Error of red space iteration 31: 0.0000003358 (mu = -0.20, xmax = 0.660899E-03, xnorm = 0.115952E-02, THR = 0.241695E-06)
Error went down by 82.66%
Error of red space iteration 32: 0.0000001378 (mu = -0.20, xmax = 0.660914E-03, xnorm = 0.115954E-02, THR = 0.241695E-06)
Newton equations converged in 32 iterations!
No. of matmuls in get_density: 343
>>> CPU Time used in SCF iteration is 40 minutes 56 seconds
>>> wall Time used in SCF iteration is 1 hour 21 minutes 54 seconds
** Get Fock matrix number 49
The Coulomb energy contribution 9530.73807578490
The Exchange energy contribution -91.2083258390236
The Fock energy contribution -9439.52974995073
KS electrons/energy: 429.99995348275309 -287.59547791840703 rel.err:-0.11E-06
0.60000 (xnorm) 0.00066 0.00116 0.20 0.9762 0.9996 6 48 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
49 -2817.3882151272 -0.00000053298 0.00 0.00000 0.20 2.34E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110317 sparsity: 99.958 %
Matrix AO F has nnz= 2074571 sparsity: 98.265 %
Matrix OAO D has nnz= 2110979 sparsity: 99.989 %
Matrix OAO F has nnz= 2111183 sparsity: 99.999 %
** Get new density
OAO gradnorm 2.343601327772193E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141677 au
-E(HOMO): -0.161438 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019762 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0003420091 (mu = 0.00, xmax = 0.488586E-03, xnorm = 0.785310E-03, THR = 0.234360E-06)
Error of red space iteration 2: 0.0002885316 (mu = 0.00, xmax = 0.642047E-03, xnorm = 0.106134E-02, THR = 0.234360E-06)
Error of red space iteration 3: 0.0002973760 (mu = 0.00, xmax = 0.920298E-03, xnorm = 0.153504E-02, THR = 0.234360E-06)
Error of red space iteration 4: 0.0003255844 (mu = 0.00, xmax = 0.155883E-02, xnorm = 0.264010E-02, THR = 0.234360E-06)
Error went down by -12.84%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0006950819 (mu = -0.10, xmax = 0.846677E-03, xnorm = 0.159784E-02, THR = 0.234360E-06)
Error of red space iteration 6: 0.0001200825 (mu = -0.10, xmax = 0.784241E-03, xnorm = 0.134421E-02, THR = 0.234360E-06)
Error of red space iteration 7: 0.0001059592 (mu = -0.10, xmax = 0.113905E-02, xnorm = 0.197293E-02, THR = 0.234360E-06)
Error went down by 84.76%
Error of red space iteration 8: 0.0001328944 (mu = -0.10, xmax = 0.120296E-02, xnorm = 0.209388E-02, THR = 0.234360E-06)
Error of red space iteration 9: 0.0000628903 (mu = -0.10, xmax = 0.122863E-02, xnorm = 0.214796E-02, THR = 0.234360E-06)
Error of red space iteration 10: 0.0000263282 (mu = -0.10, xmax = 0.123640E-02, xnorm = 0.216496E-02, THR = 0.234360E-06)
Error went down by 80.19%
Error of red space iteration 11: 0.0000151389 (mu = -0.10, xmax = 0.124197E-02, xnorm = 0.217642E-02, THR = 0.234360E-06)
Error of red space iteration 12: 0.0000137187 (mu = -0.10, xmax = 0.124467E-02, xnorm = 0.218229E-02, THR = 0.234360E-06)
Error of red space iteration 13: 0.0000061822 (mu = -0.10, xmax = 0.124642E-02, xnorm = 0.218627E-02, THR = 0.234360E-06)
Error went down by 59.16%
Error of red space iteration 14: 0.0000035960 (mu = -0.10, xmax = 0.124779E-02, xnorm = 0.218905E-02, THR = 0.234360E-06)
Error of red space iteration 15: 0.0000017619 (mu = -0.10, xmax = 0.124904E-02, xnorm = 0.219144E-02, THR = 0.234360E-06)
Error of red space iteration 16: 0.0000014670 (mu = -0.10, xmax = 0.124991E-02, xnorm = 0.219314E-02, THR = 0.234360E-06)
Error went down by 59.20%
Error of red space iteration 17: 0.0000012731 (mu = -0.10, xmax = 0.125058E-02, xnorm = 0.219441E-02, THR = 0.234360E-06)
Error of red space iteration 18: 0.0000008523 (mu = -0.10, xmax = 0.125117E-02, xnorm = 0.219548E-02, THR = 0.234360E-06)
Error of red space iteration 19: 0.0000004807 (mu = -0.10, xmax = 0.125157E-02, xnorm = 0.219620E-02, THR = 0.234360E-06)
Error went down by 62.24%
Error of red space iteration 20: 0.0000003634 (mu = -0.10, xmax = 0.125185E-02, xnorm = 0.219672E-02, THR = 0.234360E-06)
Error of red space iteration 21: 0.0000002534 (mu = -0.10, xmax = 0.125200E-02, xnorm = 0.219699E-02, THR = 0.234360E-06)
Error of red space iteration 22: 0.0000001273 (mu = -0.10, xmax = 0.125209E-02, xnorm = 0.219714E-02, THR = 0.234360E-06)
Newton equations converged in 22 iterations!
No. of matmuls in get_density: 243
>>> CPU Time used in SCF iteration is 39 minutes 0 seconds
>>> wall Time used in SCF iteration is 1 hour 18 minutes 2 seconds
** Get Fock matrix number 50
The Coulomb energy contribution 9530.73621214739
The Exchange energy contribution -91.2083299399452
The Fock energy contribution -9439.52788220653
KS electrons/energy: 429.99995347863887 -287.59545580262682 rel.err:-0.11E-06
0.60000 (xnorm) 0.00125 0.00220 0.10 1.0183 0.9999 6 49 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
50 -2817.3882161382 -0.00000101108 0.00 0.00000 0.10 2.24E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110291 sparsity: 99.957 %
Matrix AO F has nnz= 2074317 sparsity: 98.253 %
Matrix OAO D has nnz= 2110945 sparsity: 99.987 %
Matrix OAO F has nnz= 2111179 sparsity: 99.999 %
** Get new density
OAO gradnorm 2.243201142525856E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141688 au
-E(HOMO): -0.161409 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019721 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0003255528 (mu = 0.00, xmax = 0.463945E-03, xnorm = 0.745744E-03, THR = 0.224320E-06)
Error of red space iteration 2: 0.0002745555 (mu = 0.00, xmax = 0.609414E-03, xnorm = 0.100708E-02, THR = 0.224320E-06)
Error of red space iteration 3: 0.0002783795 (mu = 0.00, xmax = 0.863690E-03, xnorm = 0.144010E-02, THR = 0.224320E-06)
Error of red space iteration 4: 0.0002836553 (mu = 0.00, xmax = 0.148205E-02, xnorm = 0.250926E-02, THR = 0.224320E-06)
Error went down by -3.31%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0005581175 (mu = -0.10, xmax = 0.813665E-03, xnorm = 0.153153E-02, THR = 0.224320E-06)
Error of red space iteration 6: 0.0001140873 (mu = -0.10, xmax = 0.742493E-03, xnorm = 0.127253E-02, THR = 0.224320E-06)
Error of red space iteration 7: 0.0000663844 (mu = -0.10, xmax = 0.108442E-02, xnorm = 0.187699E-02, THR = 0.224320E-06)
Error went down by 88.11%
Error of red space iteration 8: 0.0000560990 (mu = -0.10, xmax = 0.115083E-02, xnorm = 0.200427E-02, THR = 0.224320E-06)
Error of red space iteration 9: 0.0000361032 (mu = -0.10, xmax = 0.117281E-02, xnorm = 0.205128E-02, THR = 0.224320E-06)
Error of red space iteration 10: 0.0000323509 (mu = -0.10, xmax = 0.117956E-02, xnorm = 0.206537E-02, THR = 0.224320E-06)
Error went down by 42.33%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 11: 0.0002017245 (mu = -0.20, xmax = 0.977959E-03, xnorm = 0.175834E-02, THR = 0.224320E-06)
Error of red space iteration 12: 0.0001257700 (mu = -0.20, xmax = 0.877464E-03, xnorm = 0.156136E-02, THR = 0.224320E-06)
Error of red space iteration 13: 0.0000885584 (mu = -0.20, xmax = 0.687601E-03, xnorm = 0.122601E-02, THR = 0.224320E-06)
Error went down by 56.10%
Error of red space iteration 14: 0.0000575537 (mu = -0.20, xmax = 0.626326E-03, xnorm = 0.110834E-02, THR = 0.224320E-06)
Error of red space iteration 15: 0.0000603835 (mu = -0.20, xmax = 0.615091E-03, xnorm = 0.108357E-02, THR = 0.224320E-06)
Error of red space iteration 16: 0.0000238264 (mu = -0.20, xmax = 0.612165E-03, xnorm = 0.107616E-02, THR = 0.224320E-06)
Error went down by 58.60%
Error of red space iteration 17: 0.0000081813 (mu = -0.20, xmax = 0.611304E-03, xnorm = 0.107353E-02, THR = 0.224320E-06)
Error of red space iteration 18: 0.0000049681 (mu = -0.20, xmax = 0.611187E-03, xnorm = 0.107272E-02, THR = 0.224320E-06)
Error of red space iteration 19: 0.0000035245 (mu = -0.20, xmax = 0.611194E-03, xnorm = 0.107246E-02, THR = 0.224320E-06)
Error went down by 56.92%
Error of red space iteration 20: 0.0000017120 (mu = -0.20, xmax = 0.611209E-03, xnorm = 0.107239E-02, THR = 0.224320E-06)
Error of red space iteration 21: 0.0000007822 (mu = -0.20, xmax = 0.611224E-03, xnorm = 0.107239E-02, THR = 0.224320E-06)
Error of red space iteration 22: 0.0000003763 (mu = -0.20, xmax = 0.611241E-03, xnorm = 0.107240E-02, THR = 0.224320E-06)
Error went down by 78.02%
Error of red space iteration 23: 0.0000002283 (mu = -0.20, xmax = 0.611252E-03, xnorm = 0.107241E-02, THR = 0.224320E-06)
Error of red space iteration 24: 0.0000001528 (mu = -0.20, xmax = 0.611260E-03, xnorm = 0.107242E-02, THR = 0.224320E-06)
Newton equations converged in 24 iterations!
No. of matmuls in get_density: 263
>>> CPU Time used in SCF iteration is 39 minutes 29 seconds
>>> wall Time used in SCF iteration is 1 hour 19 minutes 0 seconds
** Get Fock matrix number 51
The Coulomb energy contribution 9530.73562359134
The Exchange energy contribution -91.2083382306444
The Fock energy contribution -9439.52728537087
KS electrons/energy: 429.99995347703856 -287.59546319216957 rel.err:-0.11E-06
0.60000 (xnorm) 0.00061 0.00107 0.20 0.9902 0.9997 6 50 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
51 -2817.3882166005 -0.00000046230 0.00 0.00000 0.20 2.17E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110265 sparsity: 99.955 %
Matrix AO F has nnz= 2074163 sparsity: 98.245 %
Matrix OAO D has nnz= 2110965 sparsity: 99.988 %
Matrix OAO F has nnz= 2111181 sparsity: 99.999 %
** Get new density
OAO gradnorm 2.173430219389154E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141694 au
-E(HOMO): -0.161389 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019695 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0003174625 (mu = 0.00, xmax = 0.452197E-03, xnorm = 0.726718E-03, THR = 0.217343E-06)
Error of red space iteration 2: 0.0002680159 (mu = 0.00, xmax = 0.593171E-03, xnorm = 0.980294E-03, THR = 0.217343E-06)
Error of red space iteration 3: 0.0002752778 (mu = 0.00, xmax = 0.840722E-03, xnorm = 0.140179E-02, THR = 0.217343E-06)
Error of red space iteration 4: 0.0003031791 (mu = 0.00, xmax = 0.139471E-02, xnorm = 0.235974E-02, THR = 0.217343E-06)
Error went down by -13.12%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0006642179 (mu = -0.10, xmax = 0.783548E-03, xnorm = 0.147595E-02, THR = 0.217343E-06)
Error of red space iteration 6: 0.0001143635 (mu = -0.10, xmax = 0.706040E-03, xnorm = 0.120888E-02, THR = 0.217343E-06)
Error of red space iteration 7: 0.0000782979 (mu = -0.10, xmax = 0.105391E-02, xnorm = 0.182410E-02, THR = 0.217343E-06)
Error went down by 88.21%
Error of red space iteration 8: 0.0000979156 (mu = -0.10, xmax = 0.111964E-02, xnorm = 0.194956E-02, THR = 0.217343E-06)
Error of red space iteration 9: 0.0000586137 (mu = -0.10, xmax = 0.114189E-02, xnorm = 0.199662E-02, THR = 0.217343E-06)
Error of red space iteration 10: 0.0000289589 (mu = -0.10, xmax = 0.114874E-02, xnorm = 0.201125E-02, THR = 0.217343E-06)
Error went down by 70.42%
Error of red space iteration 11: 0.0000125818 (mu = -0.10, xmax = 0.115331E-02, xnorm = 0.202078E-02, THR = 0.217343E-06)
Error of red space iteration 12: 0.0000122980 (mu = -0.10, xmax = 0.115541E-02, xnorm = 0.202565E-02, THR = 0.217343E-06)
Error of red space iteration 13: 0.0000057200 (mu = -0.10, xmax = 0.115664E-02, xnorm = 0.202854E-02, THR = 0.217343E-06)
Error went down by 54.54%
Error of red space iteration 14: 0.0000037096 (mu = -0.10, xmax = 0.115772E-02, xnorm = 0.203073E-02, THR = 0.217343E-06)
Error of red space iteration 15: 0.0000020773 (mu = -0.10, xmax = 0.115853E-02, xnorm = 0.203232E-02, THR = 0.217343E-06)
Error of red space iteration 16: 0.0000014724 (mu = -0.10, xmax = 0.115913E-02, xnorm = 0.203352E-02, THR = 0.217343E-06)
Error went down by 60.31%
Error of red space iteration 17: 0.0000009719 (mu = -0.10, xmax = 0.115960E-02, xnorm = 0.203444E-02, THR = 0.217343E-06)
Error of red space iteration 18: 0.0000005399 (mu = -0.10, xmax = 0.116008E-02, xnorm = 0.203532E-02, THR = 0.217343E-06)
Error of red space iteration 19: 0.0000003551 (mu = -0.10, xmax = 0.116042E-02, xnorm = 0.203593E-02, THR = 0.217343E-06)
Error went down by 63.47%
Error of red space iteration 20: 0.0000002908 (mu = -0.10, xmax = 0.116066E-02, xnorm = 0.203638E-02, THR = 0.217343E-06)
Error of red space iteration 21: 0.0000002281 (mu = -0.10, xmax = 0.116080E-02, xnorm = 0.203663E-02, THR = 0.217343E-06)
Error of red space iteration 22: 0.0000001066 (mu = -0.10, xmax = 0.116088E-02, xnorm = 0.203678E-02, THR = 0.217343E-06)
Newton equations converged in 22 iterations!
No. of matmuls in get_density: 243
>>> CPU Time used in SCF iteration is 38 minutes 58 seconds
>>> wall Time used in SCF iteration is 1 hour 17 minutes 59 seconds
** Get Fock matrix number 52
The Coulomb energy contribution 9530.73410577390
The Exchange energy contribution -91.2083429747386
The Fock energy contribution -9439.52576280176
KS electrons/energy: 429.99995347361926 -287.59544718457175 rel.err:-0.11E-06
0.60000 (xnorm) 0.00116 0.00204 0.10 0.9908 0.9999 6 51 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
52 -2817.3882174450 -0.00000084446 0.00 0.00000 0.10 2.08E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110287 sparsity: 99.956 %
Matrix AO F has nnz= 2074005 sparsity: 98.238 %
Matrix OAO D has nnz= 2110957 sparsity: 99.988 %
Matrix OAO F has nnz= 2111181 sparsity: 99.999 %
** Get new density
OAO gradnorm 2.083358779187560E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141705 au
-E(HOMO): -0.161362 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019657 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0003024352 (mu = 0.00, xmax = 0.430444E-03, xnorm = 0.691694E-03, THR = 0.208336E-06)
Error of red space iteration 2: 0.0002550764 (mu = 0.00, xmax = 0.564483E-03, xnorm = 0.932604E-03, THR = 0.208336E-06)
Error of red space iteration 3: 0.0002581716 (mu = 0.00, xmax = 0.792325E-03, xnorm = 0.132049E-02, THR = 0.208336E-06)
Error of red space iteration 4: 0.0002641651 (mu = 0.00, xmax = 0.133052E-02, xnorm = 0.225011E-02, THR = 0.208336E-06)
Error went down by -3.56%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0005257936 (mu = -0.10, xmax = 0.761044E-03, xnorm = 0.142904E-02, THR = 0.208336E-06)
Error of red space iteration 6: 0.0001097049 (mu = -0.10, xmax = 0.671380E-03, xnorm = 0.114923E-02, THR = 0.208336E-06)
Error of red space iteration 7: 0.0000618910 (mu = -0.10, xmax = 0.100328E-02, xnorm = 0.173503E-02, THR = 0.208336E-06)
Error went down by 88.23%
Error of red space iteration 8: 0.0000475182 (mu = -0.10, xmax = 0.106938E-02, xnorm = 0.186198E-02, THR = 0.208336E-06)
Error of red space iteration 9: 0.0000330909 (mu = -0.10, xmax = 0.109091E-02, xnorm = 0.190743E-02, THR = 0.208336E-06)
Error of red space iteration 10: 0.0000338096 (mu = -0.10, xmax = 0.109728E-02, xnorm = 0.192065E-02, THR = 0.208336E-06)
Error went down by 28.85%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 11: 0.0001877420 (mu = -0.20, xmax = 0.909609E-03, xnorm = 0.163491E-02, THR = 0.208336E-06)
Error of red space iteration 12: 0.0001166014 (mu = -0.20, xmax = 0.815369E-03, xnorm = 0.145045E-02, THR = 0.208336E-06)
Error of red space iteration 13: 0.0000741201 (mu = -0.20, xmax = 0.638052E-03, xnorm = 0.113732E-02, THR = 0.208336E-06)
Error went down by 60.52%
Error of red space iteration 14: 0.0000327845 (mu = -0.20, xmax = 0.580908E-03, xnorm = 0.102759E-02, THR = 0.208336E-06)
Error of red space iteration 15: 0.0000285113 (mu = -0.20, xmax = 0.570124E-03, xnorm = 0.100358E-02, THR = 0.208336E-06)
Error of red space iteration 16: 0.0000206106 (mu = -0.20, xmax = 0.567801E-03, xnorm = 0.997541E-03, THR = 0.208336E-06)
Error went down by 37.13%
Residual is not going down, increase level shift
Current level shift is -0.200000000000000
New level shift set to: -0.400000000000000
Error of red space iteration 17: 0.0001506157 (mu = -0.40, xmax = 0.423179E-03, xnorm = 0.771976E-03, THR = 0.208336E-06)
Error of red space iteration 18: 0.0000761062 (mu = -0.40, xmax = 0.360335E-03, xnorm = 0.642488E-03, THR = 0.208336E-06)
Error of red space iteration 19: 0.0000466115 (mu = -0.40, xmax = 0.298015E-03, xnorm = 0.529369E-03, THR = 0.208336E-06)
Error went down by 69.05%
Error of red space iteration 20: 0.0000359669 (mu = -0.40, xmax = 0.288416E-03, xnorm = 0.508515E-03, THR = 0.208336E-06)
Error of red space iteration 21: 0.0000226802 (mu = -0.40, xmax = 0.287359E-03, xnorm = 0.505079E-03, THR = 0.208336E-06)
Error of red space iteration 22: 0.0000062621 (mu = -0.40, xmax = 0.287162E-03, xnorm = 0.504164E-03, THR = 0.208336E-06)
Error went down by 82.59%
Error of red space iteration 23: 0.0000023442 (mu = -0.40, xmax = 0.287184E-03, xnorm = 0.504004E-03, THR = 0.208336E-06)
Error of red space iteration 24: 0.0000019364 (mu = -0.40, xmax = 0.287219E-03, xnorm = 0.503990E-03, THR = 0.208336E-06)
Error of red space iteration 25: 0.0000008235 (mu = -0.40, xmax = 0.287240E-03, xnorm = 0.503997E-03, THR = 0.208336E-06)
Error went down by 64.87%
Error of red space iteration 26: 0.0000002159 (mu = -0.40, xmax = 0.287249E-03, xnorm = 0.504004E-03, THR = 0.208336E-06)
Error of red space iteration 27: 0.0000001192 (mu = -0.40, xmax = 0.287252E-03, xnorm = 0.504009E-03, THR = 0.208336E-06)
Newton equations converged in 27 iterations!
No. of matmuls in get_density: 293
>>> CPU Time used in SCF iteration is 40 minutes 2 seconds
>>> wall Time used in SCF iteration is 1 hour 20 minutes 6 seconds
** Get Fock matrix number 53
The Coulomb energy contribution 9530.73371380911
The Exchange energy contribution -91.2083522609375
The Fock energy contribution -9439.52536154646
KS electrons/energy: 429.99995347303684 -287.59546498244043 rel.err:-0.11E-06
0.60000 (xnorm) 0.00029 0.00050 0.40 0.9845 0.9992 6 52 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
53 -2817.3882176469 -0.00000020192 0.00 0.00000 0.40 2.03E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110257 sparsity: 99.955 %
Matrix AO F has nnz= 2073936 sparsity: 98.235 %
Matrix OAO D has nnz= 2110957 sparsity: 99.988 %
Matrix OAO F has nnz= 2111183 sparsity: 99.999 %
** Get new density
OAO gradnorm 2.025716886781538E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141708 au
-E(HOMO): -0.161351 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019643 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0002980806 (mu = 0.00, xmax = 0.424855E-03, xnorm = 0.682524E-03, THR = 0.202572E-06)
Error of red space iteration 2: 0.0002517884 (mu = 0.00, xmax = 0.556527E-03, xnorm = 0.919301E-03, THR = 0.202572E-06)
Error of red space iteration 3: 0.0002581093 (mu = 0.00, xmax = 0.787133E-03, xnorm = 0.131203E-02, THR = 0.202572E-06)
Error of red space iteration 4: 0.0002814111 (mu = 0.00, xmax = 0.130581E-02, xnorm = 0.220857E-02, THR = 0.202572E-06)
Error went down by -11.76%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0006040178 (mu = -0.10, xmax = 0.726272E-03, xnorm = 0.136778E-02, THR = 0.202572E-06)
Error of red space iteration 6: 0.0001084442 (mu = -0.10, xmax = 0.659656E-03, xnorm = 0.112894E-02, THR = 0.202572E-06)
Error of red space iteration 7: 0.0000657738 (mu = -0.10, xmax = 0.989258E-03, xnorm = 0.171148E-02, THR = 0.202572E-06)
Error went down by 89.11%
Error of red space iteration 8: 0.0000732328 (mu = -0.10, xmax = 0.105307E-02, xnorm = 0.183328E-02, THR = 0.202572E-06)
Error of red space iteration 9: 0.0000504685 (mu = -0.10, xmax = 0.107453E-02, xnorm = 0.187873E-02, THR = 0.202572E-06)
Error of red space iteration 10: 0.0000327634 (mu = -0.10, xmax = 0.108069E-02, xnorm = 0.189164E-02, THR = 0.202572E-06)
Error went down by 55.26%
Error of red space iteration 11: 0.0000106510 (mu = -0.10, xmax = 0.108478E-02, xnorm = 0.190021E-02, THR = 0.202572E-06)
Error of red space iteration 12: 0.0000097413 (mu = -0.10, xmax = 0.108685E-02, xnorm = 0.190507E-02, THR = 0.202572E-06)
Error of red space iteration 13: 0.0000051663 (mu = -0.10, xmax = 0.108798E-02, xnorm = 0.190767E-02, THR = 0.202572E-06)
Error went down by 51.49%
Error of red space iteration 14: 0.0000032751 (mu = -0.10, xmax = 0.108905E-02, xnorm = 0.190982E-02, THR = 0.202572E-06)
Error of red space iteration 15: 0.0000018491 (mu = -0.10, xmax = 0.108978E-02, xnorm = 0.191127E-02, THR = 0.202572E-06)
Error of red space iteration 16: 0.0000011530 (mu = -0.10, xmax = 0.109035E-02, xnorm = 0.191240E-02, THR = 0.202572E-06)
Error went down by 64.80%
Error of red space iteration 17: 0.0000009428 (mu = -0.10, xmax = 0.109083E-02, xnorm = 0.191331E-02, THR = 0.202572E-06)
Error of red space iteration 18: 0.0000005988 (mu = -0.10, xmax = 0.109126E-02, xnorm = 0.191411E-02, THR = 0.202572E-06)
Error of red space iteration 19: 0.0000004048 (mu = -0.10, xmax = 0.109156E-02, xnorm = 0.191466E-02, THR = 0.202572E-06)
Error went down by 57.07%
Error of red space iteration 20: 0.0000002779 (mu = -0.10, xmax = 0.109179E-02, xnorm = 0.191507E-02, THR = 0.202572E-06)
Error of red space iteration 21: 0.0000002360 (mu = -0.10, xmax = 0.109193E-02, xnorm = 0.191531E-02, THR = 0.202572E-06)
Error of red space iteration 22: 0.0000001028 (mu = -0.10, xmax = 0.109200E-02, xnorm = 0.191544E-02, THR = 0.202572E-06)
Newton equations converged in 22 iterations!
No. of matmuls in get_density: 243
>>> CPU Time used in SCF iteration is 38 minutes 57 seconds
>>> wall Time used in SCF iteration is 1 hour 17 minutes 56 seconds
** Get Fock matrix number 54
The Coulomb energy contribution 9530.73252100602
The Exchange energy contribution -91.2083588511820
The Fock energy contribution -9439.52416216153
KS electrons/energy: 429.99995347006609 -287.59545552284902 rel.err:-0.11E-06
0.60000 (xnorm) 0.00109 0.00192 0.10 1.0100 1.0000 6 53 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
54 -2817.3882184073 -0.00000076042 0.00 0.00000 0.10 1.93E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110239 sparsity: 99.954 %
Matrix AO F has nnz= 2073632 sparsity: 98.220 %
Matrix OAO D has nnz= 2110935 sparsity: 99.987 %
Matrix OAO F has nnz= 2111185 sparsity: 99.999 %
** Get new density
OAO gradnorm 1.929264580619382E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141718 au
-E(HOMO): -0.161327 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019609 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0002829458 (mu = 0.00, xmax = 0.404678E-03, xnorm = 0.650082E-03, THR = 0.192926E-06)
Error of red space iteration 2: 0.0002388889 (mu = 0.00, xmax = 0.531581E-03, xnorm = 0.877925E-03, THR = 0.192926E-06)
Error of red space iteration 3: 0.0002432242 (mu = 0.00, xmax = 0.759980E-03, xnorm = 0.126676E-02, THR = 0.192926E-06)
Error of red space iteration 4: 0.0002461086 (mu = 0.00, xmax = 0.131207E-02, xnorm = 0.222153E-02, THR = 0.192926E-06)
Error went down by -3.02%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0004631767 (mu = -0.10, xmax = 0.643256E-03, xnorm = 0.121776E-02, THR = 0.192926E-06)
Error of red space iteration 6: 0.0000992811 (mu = -0.10, xmax = 0.647970E-03, xnorm = 0.110981E-02, THR = 0.192926E-06)
Error of red space iteration 7: 0.0000552672 (mu = -0.10, xmax = 0.950966E-03, xnorm = 0.164575E-02, THR = 0.192926E-06)
Error went down by 88.07%
Error of red space iteration 8: 0.0000477753 (mu = -0.10, xmax = 0.100770E-02, xnorm = 0.175442E-02, THR = 0.192926E-06)
Error of red space iteration 9: 0.0000250219 (mu = -0.10, xmax = 0.102626E-02, xnorm = 0.179426E-02, THR = 0.192926E-06)
Error of red space iteration 10: 0.0000250299 (mu = -0.10, xmax = 0.103216E-02, xnorm = 0.180662E-02, THR = 0.192926E-06)
Error went down by 47.61%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 11: 0.0001766611 (mu = -0.20, xmax = 0.855519E-03, xnorm = 0.153756E-02, THR = 0.192926E-06)
Error of red space iteration 12: 0.0001111979 (mu = -0.20, xmax = 0.767448E-03, xnorm = 0.136500E-02, THR = 0.192926E-06)
Error of red space iteration 13: 0.0000926996 (mu = -0.20, xmax = 0.601811E-03, xnorm = 0.107256E-02, THR = 0.192926E-06)
Error went down by 47.53%
Residual is not going down, increase level shift
Current level shift is -0.200000000000000
New level shift set to: -0.400000000000000
Error of red space iteration 14: 0.0002144360 (mu = -0.40, xmax = 0.445976E-03, xnorm = 0.827998E-03, THR = 0.192926E-06)
Error of red space iteration 15: 0.0001782411 (mu = -0.40, xmax = 0.370404E-03, xnorm = 0.664678E-03, THR = 0.192926E-06)
Error of red space iteration 16: 0.0001795569 (mu = -0.40, xmax = 0.285882E-03, xnorm = 0.506333E-03, THR = 0.192926E-06)
Error went down by 16.27%
Residual is not going down, increase level shift
Current level shift is -0.400000000000000
New level shift set to: -0.800000000000000
Error of red space iteration 17: 0.0001741184 (mu = -0.80, xmax = 0.176093E-03, xnorm = 0.324802E-03, THR = 0.192926E-06)
Error of red space iteration 18: 0.0002815070 (mu = -0.80, xmax = 0.158737E-03, xnorm = 0.284652E-03, THR = 0.192926E-06)
Error of red space iteration 19: 0.0000977829 (mu = -0.80, xmax = 0.145011E-03, xnorm = 0.256477E-03, THR = 0.192926E-06)
Error went down by 43.84%
Residual is not going down, increase level shift
Current level shift is -0.800000000000000
New level shift set to: -1.60000000000000
Error of red space iteration 20: 0.0001628116 (mu = -1.60, xmax = 0.907574E-04, xnorm = 0.168707E-03, THR = 0.192926E-06)
Error of red space iteration 21: 0.0002197631 (mu = -1.60, xmax = 0.707569E-04, xnorm = 0.126690E-03, THR = 0.192926E-06)
Error of red space iteration 22: 0.0000095103 (mu = -1.60, xmax = 0.682349E-04, xnorm = 0.120254E-03, THR = 0.192926E-06)
Error went down by 94.16%
Error of red space iteration 23: 0.0000023458 (mu = -1.60, xmax = 0.681924E-04, xnorm = 0.119678E-03, THR = 0.192926E-06)
Error of red space iteration 24: 0.0000013878 (mu = -1.60, xmax = 0.681842E-04, xnorm = 0.119645E-03, THR = 0.192926E-06)
Error of red space iteration 25: 0.0000005072 (mu = -1.60, xmax = 0.681914E-04, xnorm = 0.119650E-03, THR = 0.192926E-06)
Error went down by 78.38%
Error of red space iteration 26: 0.0000001004 (mu = -1.60, xmax = 0.681956E-04, xnorm = 0.119654E-03, THR = 0.192926E-06)
Newton equations converged in 26 iterations!
No. of matmuls in get_density: 283
>>> CPU Time used in SCF iteration is 39 minutes 51 seconds
>>> wall Time used in SCF iteration is 1 hour 19 minutes 44 seconds
** Get Fock matrix number 55
The Coulomb energy contribution 9530.73238712010
The Exchange energy contribution -91.2083588057301
The Fock energy contribution -9439.52402832205
KS electrons/energy: 429.99995346992682 -287.59545372716286 rel.err:-0.11E-06
0.60000 (xnorm) 0.00007 0.00012 1.60 1.0601 0.9992 6 54 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
55 -2817.3882184560 -0.00000004870 0.00 0.00000 1.60 1.91E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110257 sparsity: 99.955 %
Matrix AO F has nnz= 2073603 sparsity: 98.219 %
Matrix OAO D has nnz= 2110947 sparsity: 99.988 %
Matrix OAO F has nnz= 2111185 sparsity: 99.999 %
** Get new density
OAO gradnorm 1.912945111012567E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141719 au
-E(HOMO): -0.161324 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019605 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0002819388 (mu = 0.00, xmax = 0.403467E-03, xnorm = 0.648044E-03, THR = 0.191295E-06)
Error of red space iteration 2: 0.0002382994 (mu = 0.00, xmax = 0.529612E-03, xnorm = 0.874643E-03, THR = 0.191295E-06)
Error of red space iteration 3: 0.0002445709 (mu = 0.00, xmax = 0.760935E-03, xnorm = 0.126847E-02, THR = 0.191295E-06)
Error of red space iteration 4: 0.0002624925 (mu = 0.00, xmax = 0.129195E-02, xnorm = 0.218701E-02, THR = 0.191295E-06)
Error went down by -10.15%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0005224829 (mu = -0.10, xmax = 0.632878E-03, xnorm = 0.119961E-02, THR = 0.191295E-06)
Error of red space iteration 6: 0.0001000201 (mu = -0.10, xmax = 0.639667E-03, xnorm = 0.109508E-02, THR = 0.191295E-06)
Error of red space iteration 7: 0.0000660822 (mu = -0.10, xmax = 0.947404E-03, xnorm = 0.163967E-02, THR = 0.191295E-06)
Error went down by 87.35%
Error of red space iteration 8: 0.0000876419 (mu = -0.10, xmax = 0.100319E-02, xnorm = 0.174629E-02, THR = 0.191295E-06)
Error of red space iteration 9: 0.0000505169 (mu = -0.10, xmax = 0.102171E-02, xnorm = 0.178569E-02, THR = 0.191295E-06)
Error of red space iteration 10: 0.0000255917 (mu = -0.10, xmax = 0.102744E-02, xnorm = 0.179807E-02, THR = 0.191295E-06)
Error went down by 70.80%
Error of red space iteration 11: 0.0000098393 (mu = -0.10, xmax = 0.103151E-02, xnorm = 0.180653E-02, THR = 0.191295E-06)
Error of red space iteration 12: 0.0000094667 (mu = -0.10, xmax = 0.103353E-02, xnorm = 0.181114E-02, THR = 0.191295E-06)
Error of red space iteration 13: 0.0000051623 (mu = -0.10, xmax = 0.103467E-02, xnorm = 0.181377E-02, THR = 0.191295E-06)
Error went down by 47.53%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 14: 0.0001785282 (mu = -0.20, xmax = 0.856245E-03, xnorm = 0.154085E-02, THR = 0.191295E-06)
Error of red space iteration 15: 0.0001120855 (mu = -0.20, xmax = 0.767979E-03, xnorm = 0.136716E-02, THR = 0.191295E-06)
Error of red space iteration 16: 0.0000842504 (mu = -0.20, xmax = 0.600930E-03, xnorm = 0.107131E-02, THR = 0.191295E-06)
Error went down by 52.81%
Error of red space iteration 17: 0.0000625932 (mu = -0.20, xmax = 0.545902E-03, xnorm = 0.965624E-03, THR = 0.191295E-06)
Error of red space iteration 18: 0.0000578355 (mu = -0.20, xmax = 0.535492E-03, xnorm = 0.942965E-03, THR = 0.191295E-06)
Error of red space iteration 19: 0.0000186240 (mu = -0.20, xmax = 0.532642E-03, xnorm = 0.935865E-03, THR = 0.191295E-06)
Error went down by 70.25%
Error of red space iteration 20: 0.0000064712 (mu = -0.20, xmax = 0.531955E-03, xnorm = 0.933714E-03, THR = 0.191295E-06)
Error of red space iteration 21: 0.0000038377 (mu = -0.20, xmax = 0.531912E-03, xnorm = 0.933131E-03, THR = 0.191295E-06)
Error of red space iteration 22: 0.0000027415 (mu = -0.20, xmax = 0.531951E-03, xnorm = 0.932952E-03, THR = 0.191295E-06)
Error went down by 57.64%
Error of red space iteration 23: 0.0000015837 (mu = -0.20, xmax = 0.531976E-03, xnorm = 0.932912E-03, THR = 0.191295E-06)
Error of red space iteration 24: 0.0000007063 (mu = -0.20, xmax = 0.531992E-03, xnorm = 0.932910E-03, THR = 0.191295E-06)
Error of red space iteration 25: 0.0000002465 (mu = -0.20, xmax = 0.532005E-03, xnorm = 0.932917E-03, THR = 0.191295E-06)
Error went down by 84.44%
Error of red space iteration 26: 0.0000001104 (mu = -0.20, xmax = 0.532013E-03, xnorm = 0.932924E-03, THR = 0.191295E-06)
Newton equations converged in 26 iterations!
No. of matmuls in get_density: 283
>>> CPU Time used in SCF iteration is 39 minutes 36 seconds
>>> wall Time used in SCF iteration is 1 hour 19 minutes 13 seconds
** Get Fock matrix number 56
The Coulomb energy contribution 9530.73171867839
The Exchange energy contribution -91.2083637828531
The Fock energy contribution -9439.52335489649
KS electrons/energy: 429.99995346860732 -287.59545468846267 rel.err:-0.11E-06
0.60000 (xnorm) 0.00053 0.00093 0.20 1.0246 1.0000 6 55 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
56 -2817.3882188172 -0.00000036114 0.00 0.00000 0.20 1.87E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110225 sparsity: 99.953 %
Matrix AO F has nnz= 2073523 sparsity: 98.215 %
Matrix OAO D has nnz= 2110923 sparsity: 99.986 %
Matrix OAO F has nnz= 2111185 sparsity: 99.999 %
** Get new density
OAO gradnorm 1.867129134617388E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141724 au
-E(HOMO): -0.161311 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019587 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0002752727 (mu = 0.00, xmax = 0.393828E-03, xnorm = 0.632557E-03, THR = 0.186713E-06)
Error of red space iteration 2: 0.0002327371 (mu = 0.00, xmax = 0.516986E-03, xnorm = 0.853761E-03, THR = 0.186713E-06)
Error of red space iteration 3: 0.0002395718 (mu = 0.00, xmax = 0.741511E-03, xnorm = 0.123596E-02, THR = 0.186713E-06)
Error of red space iteration 4: 0.0002594188 (mu = 0.00, xmax = 0.124582E-02, xnorm = 0.210809E-02, THR = 0.186713E-06)
Error went down by -11.46%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0005303823 (mu = -0.10, xmax = 0.614587E-03, xnorm = 0.116475E-02, THR = 0.186713E-06)
Error of red space iteration 6: 0.0000988640 (mu = -0.10, xmax = 0.618019E-03, xnorm = 0.105751E-02, THR = 0.186713E-06)
Error of red space iteration 7: 0.0000638557 (mu = -0.10, xmax = 0.924770E-03, xnorm = 0.160014E-02, THR = 0.186713E-06)
Error went down by 87.96%
Error of red space iteration 8: 0.0000887166 (mu = -0.10, xmax = 0.980423E-03, xnorm = 0.170663E-02, THR = 0.186713E-06)
Error of red space iteration 9: 0.0000476655 (mu = -0.10, xmax = 0.998447E-03, xnorm = 0.174491E-02, THR = 0.186713E-06)
Error of red space iteration 10: 0.0000253780 (mu = -0.10, xmax = 0.100411E-02, xnorm = 0.175711E-02, THR = 0.186713E-06)
Error went down by 71.39%
Error of red space iteration 11: 0.0000105693 (mu = -0.10, xmax = 0.100790E-02, xnorm = 0.176505E-02, THR = 0.186713E-06)
Error of red space iteration 12: 0.0000102888 (mu = -0.10, xmax = 0.100973E-02, xnorm = 0.176929E-02, THR = 0.186713E-06)
Error of red space iteration 13: 0.0000050735 (mu = -0.10, xmax = 0.101074E-02, xnorm = 0.177169E-02, THR = 0.186713E-06)
Error went down by 52.00%
Error of red space iteration 14: 0.0000029434 (mu = -0.10, xmax = 0.101165E-02, xnorm = 0.177355E-02, THR = 0.186713E-06)
Error of red space iteration 15: 0.0000013101 (mu = -0.10, xmax = 0.101237E-02, xnorm = 0.177497E-02, THR = 0.186713E-06)
Error of red space iteration 16: 0.0000009650 (mu = -0.10, xmax = 0.101290E-02, xnorm = 0.177603E-02, THR = 0.186713E-06)
Error went down by 67.21%
Error of red space iteration 17: 0.0000008928 (mu = -0.10, xmax = 0.101332E-02, xnorm = 0.177683E-02, THR = 0.186713E-06)
Error of red space iteration 18: 0.0000005943 (mu = -0.10, xmax = 0.101369E-02, xnorm = 0.177752E-02, THR = 0.186713E-06)
Error of red space iteration 19: 0.0000003449 (mu = -0.10, xmax = 0.101395E-02, xnorm = 0.177799E-02, THR = 0.186713E-06)
Error went down by 61.37%
Error of red space iteration 20: 0.0000002305 (mu = -0.10, xmax = 0.101416E-02, xnorm = 0.177837E-02, THR = 0.186713E-06)
Error of red space iteration 21: 0.0000001972 (mu = -0.10, xmax = 0.101428E-02, xnorm = 0.177859E-02, THR = 0.186713E-06)
Error of red space iteration 22: 0.0000000946 (mu = -0.10, xmax = 0.101435E-02, xnorm = 0.177871E-02, THR = 0.186713E-06)
Newton equations converged in 22 iterations!
No. of matmuls in get_density: 243
>>> CPU Time used in SCF iteration is 39 minutes 4 seconds
>>> wall Time used in SCF iteration is 1 hour 18 minutes 10 seconds
** Get Fock matrix number 57
The Coulomb energy contribution 9530.73062674264
The Exchange energy contribution -91.2083718626548
The Fock energy contribution -9439.52225488805
KS electrons/energy: 429.99995346604305 -287.59545260346687 rel.err:-0.11E-06
0.60000 (xnorm) 0.00101 0.00178 0.10 0.9656 1.0000 6 56 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
57 -2817.3882194433 -0.00000062610 0.00 0.00000 0.10 1.78E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110261 sparsity: 99.955 %
Matrix AO F has nnz= 2073251 sparsity: 98.202 %
Matrix OAO D has nnz= 2110931 sparsity: 99.987 %
Matrix OAO F has nnz= 2111183 sparsity: 99.999 %
** Get new density
OAO gradnorm 1.782928495910160E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141733 au
-E(HOMO): -0.161286 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019553 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0002625415 (mu = 0.00, xmax = 0.375686E-03, xnorm = 0.603456E-03, THR = 0.178293E-06)
Error of red space iteration 2: 0.0002217765 (mu = 0.00, xmax = 0.493149E-03, xnorm = 0.814440E-03, THR = 0.178293E-06)
Error of red space iteration 3: 0.0002267034 (mu = 0.00, xmax = 0.707249E-03, xnorm = 0.117887E-02, THR = 0.178293E-06)
Error of red space iteration 4: 0.0002337932 (mu = 0.00, xmax = 0.121320E-02, xnorm = 0.205394E-02, THR = 0.178293E-06)
Error went down by -5.42%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0004446704 (mu = -0.10, xmax = 0.572423E-03, xnorm = 0.108633E-02, THR = 0.178293E-06)
Error of red space iteration 6: 0.0000929318 (mu = -0.10, xmax = 0.596849E-03, xnorm = 0.102186E-02, THR = 0.178293E-06)
Error of red space iteration 7: 0.0000547103 (mu = -0.10, xmax = 0.884678E-03, xnorm = 0.153104E-02, THR = 0.178293E-06)
Error went down by 87.70%
Error of red space iteration 8: 0.0000627692 (mu = -0.10, xmax = 0.937413E-03, xnorm = 0.163216E-02, THR = 0.178293E-06)
Error of red space iteration 9: 0.0000342223 (mu = -0.10, xmax = 0.953956E-03, xnorm = 0.166759E-02, THR = 0.178293E-06)
Error of red space iteration 10: 0.0000258653 (mu = -0.10, xmax = 0.959149E-03, xnorm = 0.167869E-02, THR = 0.178293E-06)
Error went down by 58.79%
Error of red space iteration 11: 0.0000103956 (mu = -0.10, xmax = 0.962264E-03, xnorm = 0.168524E-02, THR = 0.178293E-06)
Error of red space iteration 12: 0.0000086159 (mu = -0.10, xmax = 0.963984E-03, xnorm = 0.168924E-02, THR = 0.178293E-06)
Error of red space iteration 13: 0.0000048298 (mu = -0.10, xmax = 0.964901E-03, xnorm = 0.169139E-02, THR = 0.178293E-06)
Error went down by 53.54%
Error of red space iteration 14: 0.0000031536 (mu = -0.10, xmax = 0.965779E-03, xnorm = 0.169316E-02, THR = 0.178293E-06)
Error of red space iteration 15: 0.0000014914 (mu = -0.10, xmax = 0.966434E-03, xnorm = 0.169445E-02, THR = 0.178293E-06)
Error of red space iteration 16: 0.0000010615 (mu = -0.10, xmax = 0.966947E-03, xnorm = 0.169547E-02, THR = 0.178293E-06)
Error went down by 66.34%
Error of red space iteration 17: 0.0000008677 (mu = -0.10, xmax = 0.967346E-03, xnorm = 0.169623E-02, THR = 0.178293E-06)
Error of red space iteration 18: 0.0000005089 (mu = -0.10, xmax = 0.967725E-03, xnorm = 0.169692E-02, THR = 0.178293E-06)
Error of red space iteration 19: 0.0000002849 (mu = -0.10, xmax = 0.967988E-03, xnorm = 0.169740E-02, THR = 0.178293E-06)
Error went down by 67.17%
Error of red space iteration 20: 0.0000002102 (mu = -0.10, xmax = 0.968190E-03, xnorm = 0.169777E-02, THR = 0.178293E-06)
Error of red space iteration 21: 0.0000001850 (mu = -0.10, xmax = 0.968300E-03, xnorm = 0.169797E-02, THR = 0.178293E-06)
Error of red space iteration 22: 0.0000000879 (mu = -0.10, xmax = 0.968361E-03, xnorm = 0.169807E-02, THR = 0.178293E-06)
Newton equations converged in 22 iterations!
No. of matmuls in get_density: 243
>>> CPU Time used in SCF iteration is 38 minutes 52 seconds
>>> wall Time used in SCF iteration is 1 hour 17 minutes 45 seconds
** Get Fock matrix number 58
The Coulomb energy contribution 9530.72942749624
The Exchange energy contribution -91.2083775555658
The Fock energy contribution -9439.52104993481
KS electrons/energy: 429.99995346368439 -287.59544579417735 rel.err:-0.11E-06
0.60000 (xnorm) 0.00097 0.00170 0.10 1.0208 1.0000 6 57 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
58 -2817.3882200463 -0.00000060300 0.00 0.00000 0.10 1.71E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110239 sparsity: 99.954 %
Matrix AO F has nnz= 2073031 sparsity: 98.192 %
Matrix OAO D has nnz= 2110931 sparsity: 99.987 %
Matrix OAO F has nnz= 2111181 sparsity: 99.999 %
** Get new density
OAO gradnorm 1.705124379779298E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141741 au
-E(HOMO): -0.161264 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019523 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0002509793 (mu = 0.00, xmax = 0.358858E-03, xnorm = 0.576393E-03, THR = 0.170512E-06)
Error of red space iteration 2: 0.0002123676 (mu = 0.00, xmax = 0.471156E-03, xnorm = 0.778079E-03, THR = 0.170512E-06)
Error of red space iteration 3: 0.0002189537 (mu = 0.00, xmax = 0.671979E-03, xnorm = 0.111984E-02, THR = 0.170512E-06)
Error of red space iteration 4: 0.0002388202 (mu = 0.00, xmax = 0.110656E-02, xnorm = 0.187111E-02, THR = 0.170512E-06)
Error went down by -12.46%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0005026941 (mu = -0.10, xmax = 0.550322E-03, xnorm = 0.104328E-02, THR = 0.170512E-06)
Error of red space iteration 6: 0.0000933512 (mu = -0.10, xmax = 0.550761E-03, xnorm = 0.941531E-03, THR = 0.170512E-06)
Error of red space iteration 7: 0.0000522109 (mu = -0.10, xmax = 0.843388E-03, xnorm = 0.145876E-02, THR = 0.170512E-06)
Error went down by 89.61%
Error of red space iteration 8: 0.0000683377 (mu = -0.10, xmax = 0.897756E-03, xnorm = 0.156321E-02, THR = 0.170512E-06)
Error of red space iteration 9: 0.0000395358 (mu = -0.10, xmax = 0.913414E-03, xnorm = 0.159643E-02, THR = 0.170512E-06)
Error of red space iteration 10: 0.0000249483 (mu = -0.10, xmax = 0.918405E-03, xnorm = 0.160709E-02, THR = 0.170512E-06)
Error went down by 63.49%
Error of red space iteration 11: 0.0000090055 (mu = -0.10, xmax = 0.921302E-03, xnorm = 0.161328E-02, THR = 0.170512E-06)
Error of red space iteration 12: 0.0000080633 (mu = -0.10, xmax = 0.922671E-03, xnorm = 0.161669E-02, THR = 0.170512E-06)
Error of red space iteration 13: 0.0000047521 (mu = -0.10, xmax = 0.923339E-03, xnorm = 0.161836E-02, THR = 0.170512E-06)
Error went down by 47.23%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 14: 0.0001594421 (mu = -0.20, xmax = 0.763995E-03, xnorm = 0.137459E-02, THR = 0.170512E-06)
Error of red space iteration 15: 0.0001000842 (mu = -0.20, xmax = 0.684846E-03, xnorm = 0.121896E-02, THR = 0.170512E-06)
Error of red space iteration 16: 0.0000748848 (mu = -0.20, xmax = 0.535197E-03, xnorm = 0.954008E-03, THR = 0.170512E-06)
Error went down by 53.03%
Error of red space iteration 17: 0.0000554822 (mu = -0.20, xmax = 0.486014E-03, xnorm = 0.859581E-03, THR = 0.170512E-06)
Error of red space iteration 18: 0.0000517277 (mu = -0.20, xmax = 0.476745E-03, xnorm = 0.839406E-03, THR = 0.170512E-06)
Error of red space iteration 19: 0.0000166401 (mu = -0.20, xmax = 0.474210E-03, xnorm = 0.833092E-03, THR = 0.170512E-06)
Error went down by 70.01%
Error of red space iteration 20: 0.0000055738 (mu = -0.20, xmax = 0.473593E-03, xnorm = 0.831165E-03, THR = 0.170512E-06)
Error of red space iteration 21: 0.0000029811 (mu = -0.20, xmax = 0.473553E-03, xnorm = 0.830640E-03, THR = 0.170512E-06)
Error of red space iteration 22: 0.0000020323 (mu = -0.20, xmax = 0.473588E-03, xnorm = 0.830475E-03, THR = 0.170512E-06)
Error went down by 63.54%
Error of red space iteration 23: 0.0000013297 (mu = -0.20, xmax = 0.473608E-03, xnorm = 0.830438E-03, THR = 0.170512E-06)
Error of red space iteration 24: 0.0000007190 (mu = -0.20, xmax = 0.473621E-03, xnorm = 0.830435E-03, THR = 0.170512E-06)
Error of red space iteration 25: 0.0000002614 (mu = -0.20, xmax = 0.473632E-03, xnorm = 0.830439E-03, THR = 0.170512E-06)
Error went down by 80.34%
Error of red space iteration 26: 0.0000001180 (mu = -0.20, xmax = 0.473639E-03, xnorm = 0.830445E-03, THR = 0.170512E-06)
Newton equations converged in 26 iterations!
No. of matmuls in get_density: 283
>>> CPU Time used in SCF iteration is 40 minutes 4 seconds
>>> wall Time used in SCF iteration is 1 hour 20 minutes 9 seconds
** Get Fock matrix number 59
The Coulomb energy contribution 9530.72897871779
The Exchange energy contribution -91.2083828158203
The Fock energy contribution -9439.52059590920
KS electrons/energy: 429.99995346273352 -287.59544964308049 rel.err:-0.11E-06
0.60000 (xnorm) 0.00047 0.00083 0.20 0.9729 0.9999 6 58 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
59 -2817.3882203179 -0.00000027161 0.00 0.00000 0.20 1.67E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110213 sparsity: 99.953 %
Matrix AO F has nnz= 2072863 sparsity: 98.184 %
Matrix OAO D has nnz= 2110951 sparsity: 99.988 %
Matrix OAO F has nnz= 2111179 sparsity: 99.999 %
** Get new density
OAO gradnorm 1.665523644765174E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141745 au
-E(HOMO): -0.161252 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019507 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0002454783 (mu = 0.00, xmax = 0.350726E-03, xnorm = 0.563293E-03, THR = 0.166552E-06)
Error of red space iteration 2: 0.0002076645 (mu = 0.00, xmax = 0.460139E-03, xnorm = 0.759843E-03, THR = 0.166552E-06)
Error of red space iteration 3: 0.0002138293 (mu = 0.00, xmax = 0.655241E-03, xnorm = 0.109189E-02, THR = 0.166552E-06)
Error of red space iteration 4: 0.0002324130 (mu = 0.00, xmax = 0.107896E-02, xnorm = 0.182428E-02, THR = 0.166552E-06)
Error went down by -11.92%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0004858656 (mu = -0.10, xmax = 0.532313E-03, xnorm = 0.100926E-02, THR = 0.166552E-06)
Error of red space iteration 6: 0.0000920112 (mu = -0.10, xmax = 0.536324E-03, xnorm = 0.916734E-03, THR = 0.166552E-06)
Error of red space iteration 7: 0.0000499120 (mu = -0.10, xmax = 0.824466E-03, xnorm = 0.142589E-02, THR = 0.166552E-06)
Error went down by 89.73%
Error of red space iteration 8: 0.0000604189 (mu = -0.10, xmax = 0.878468E-03, xnorm = 0.152975E-02, THR = 0.166552E-06)
Error of red space iteration 9: 0.0000359619 (mu = -0.10, xmax = 0.893622E-03, xnorm = 0.156192E-02, THR = 0.166552E-06)
Error of red space iteration 10: 0.0000246301 (mu = -0.10, xmax = 0.898467E-03, xnorm = 0.157222E-02, THR = 0.166552E-06)
Error went down by 59.23%
Error of red space iteration 11: 0.0000088482 (mu = -0.10, xmax = 0.901097E-03, xnorm = 0.157789E-02, THR = 0.166552E-06)
Error of red space iteration 12: 0.0000073909 (mu = -0.10, xmax = 0.902353E-03, xnorm = 0.158111E-02, THR = 0.166552E-06)
Error of red space iteration 13: 0.0000045556 (mu = -0.10, xmax = 0.902966E-03, xnorm = 0.158263E-02, THR = 0.166552E-06)
Error went down by 48.51%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 14: 0.0001559477 (mu = -0.20, xmax = 0.747118E-03, xnorm = 0.134420E-02, THR = 0.166552E-06)
Error of red space iteration 15: 0.0000978603 (mu = -0.20, xmax = 0.669628E-03, xnorm = 0.119186E-02, THR = 0.166552E-06)
Error of red space iteration 16: 0.0000729948 (mu = -0.20, xmax = 0.523072E-03, xnorm = 0.932390E-03, THR = 0.166552E-06)
Error went down by 53.19%
Error of red space iteration 17: 0.0000536410 (mu = -0.20, xmax = 0.475025E-03, xnorm = 0.840136E-03, THR = 0.166552E-06)
Error of red space iteration 18: 0.0000502643 (mu = -0.20, xmax = 0.465967E-03, xnorm = 0.820412E-03, THR = 0.166552E-06)
Error of red space iteration 19: 0.0000163885 (mu = -0.20, xmax = 0.463509E-03, xnorm = 0.814286E-03, THR = 0.166552E-06)
Error went down by 69.45%
Error of red space iteration 20: 0.0000056038 (mu = -0.20, xmax = 0.462910E-03, xnorm = 0.812413E-03, THR = 0.166552E-06)
Error of red space iteration 21: 0.0000031825 (mu = -0.20, xmax = 0.462870E-03, xnorm = 0.811899E-03, THR = 0.166552E-06)
Error of red space iteration 22: 0.0000022317 (mu = -0.20, xmax = 0.462903E-03, xnorm = 0.811737E-03, THR = 0.166552E-06)
Error went down by 60.17%
Error of red space iteration 23: 0.0000013584 (mu = -0.20, xmax = 0.462922E-03, xnorm = 0.811699E-03, THR = 0.166552E-06)
Error of red space iteration 24: 0.0000006591 (mu = -0.20, xmax = 0.462936E-03, xnorm = 0.811694E-03, THR = 0.166552E-06)
Error of red space iteration 25: 0.0000002445 (mu = -0.20, xmax = 0.462946E-03, xnorm = 0.811699E-03, THR = 0.166552E-06)
Error went down by 82.00%
Error of red space iteration 26: 0.0000001279 (mu = -0.20, xmax = 0.462953E-03, xnorm = 0.811704E-03, THR = 0.166552E-06)
Newton equations converged in 26 iterations!
No. of matmuls in get_density: 283
>>> CPU Time used in SCF iteration is 39 minutes 38 seconds
>>> wall Time used in SCF iteration is 1 hour 19 minutes 17 seconds
** Get Fock matrix number 60
The Coulomb energy contribution 9530.72843670903
The Exchange energy contribution -91.2083854194938
The Fock energy contribution -9439.52005129041
KS electrons/energy: 429.99995346165804 -287.59544631118894 rel.err:-0.11E-06
0.60000 (xnorm) 0.00046 0.00081 0.20 1.0459 1.0000 6 59 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
60 -2817.3882205968 -0.00000027889 0.00 0.00000 0.20 1.63E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110223 sparsity: 99.953 %
Matrix AO F has nnz= 2072743 sparsity: 98.178 %
Matrix OAO D has nnz= 2110939 sparsity: 99.987 %
Matrix OAO F has nnz= 2111179 sparsity: 99.999 %
** Get new density
OAO gradnorm 1.625518321387673E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141749 au
-E(HOMO): -0.161242 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019493 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0002397878 (mu = 0.00, xmax = 0.342769E-03, xnorm = 0.550510E-03, THR = 0.162552E-06)
Error of red space iteration 2: 0.0002029940 (mu = 0.00, xmax = 0.449784E-03, xnorm = 0.742717E-03, THR = 0.162552E-06)
Error of red space iteration 3: 0.0002092793 (mu = 0.00, xmax = 0.640964E-03, xnorm = 0.106808E-02, THR = 0.162552E-06)
Error of red space iteration 4: 0.0002282601 (mu = 0.00, xmax = 0.105245E-02, xnorm = 0.177930E-02, THR = 0.162552E-06)
Error went down by -12.45%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0004827565 (mu = -0.10, xmax = 0.520101E-03, xnorm = 0.986082E-03, THR = 0.162552E-06)
Error of red space iteration 6: 0.0000899760 (mu = -0.10, xmax = 0.523397E-03, xnorm = 0.894534E-03, THR = 0.162552E-06)
Error of red space iteration 7: 0.0000508213 (mu = -0.10, xmax = 0.805789E-03, xnorm = 0.139353E-02, THR = 0.162552E-06)
Error went down by 89.47%
Error of red space iteration 8: 0.0000654959 (mu = -0.10, xmax = 0.858411E-03, xnorm = 0.149472E-02, THR = 0.162552E-06)
Error of red space iteration 9: 0.0000370841 (mu = -0.10, xmax = 0.873323E-03, xnorm = 0.152628E-02, THR = 0.162552E-06)
Error of red space iteration 10: 0.0000231994 (mu = -0.10, xmax = 0.878150E-03, xnorm = 0.153659E-02, THR = 0.162552E-06)
Error went down by 64.58%
Error of red space iteration 11: 0.0000088317 (mu = -0.10, xmax = 0.880799E-03, xnorm = 0.154227E-02, THR = 0.162552E-06)
Error of red space iteration 12: 0.0000079231 (mu = -0.10, xmax = 0.882044E-03, xnorm = 0.154544E-02, THR = 0.162552E-06)
Error of red space iteration 13: 0.0000044079 (mu = -0.10, xmax = 0.882648E-03, xnorm = 0.154695E-02, THR = 0.162552E-06)
Error went down by 50.09%
Error of red space iteration 14: 0.0000026825 (mu = -0.10, xmax = 0.883258E-03, xnorm = 0.154822E-02, THR = 0.162552E-06)
Error of red space iteration 15: 0.0000015081 (mu = -0.10, xmax = 0.883663E-03, xnorm = 0.154905E-02, THR = 0.162552E-06)
Error of red space iteration 16: 0.0000009762 (mu = -0.10, xmax = 0.883970E-03, xnorm = 0.154969E-02, THR = 0.162552E-06)
Error went down by 63.61%
Error of red space iteration 17: 0.0000006701 (mu = -0.10, xmax = 0.884217E-03, xnorm = 0.155018E-02, THR = 0.162552E-06)
Error of red space iteration 18: 0.0000003696 (mu = -0.10, xmax = 0.884472E-03, xnorm = 0.155065E-02, THR = 0.162552E-06)
Error of red space iteration 19: 0.0000002566 (mu = -0.10, xmax = 0.884657E-03, xnorm = 0.155099E-02, THR = 0.162552E-06)
Error went down by 61.71%
Error of red space iteration 20: 0.0000002131 (mu = -0.10, xmax = 0.884806E-03, xnorm = 0.155126E-02, THR = 0.162552E-06)
Error of red space iteration 21: 0.0000001463 (mu = -0.10, xmax = 0.884904E-03, xnorm = 0.155144E-02, THR = 0.162552E-06)
Newton equations converged in 21 iterations!
No. of matmuls in get_density: 233
>>> CPU Time used in SCF iteration is 38 minutes 55 seconds
>>> wall Time used in SCF iteration is 1 hour 17 minutes 53 seconds
** Get Fock matrix number 61
The Coulomb energy contribution 9530.72749093486
The Exchange energy contribution -91.2083937784419
The Fock energy contribution -9439.51909716073
KS electrons/energy: 429.99995345962361 -287.59544951938710 rel.err:-0.11E-06
0.60000 (xnorm) 0.00088 0.00155 0.10 0.9943 1.0000 6 60 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
61 -2817.3882210866 -0.00000048984 0.00 0.00000 0.10 1.56E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110229 sparsity: 99.954 %
Matrix AO F has nnz= 2072599 sparsity: 98.171 %
Matrix OAO D has nnz= 2110919 sparsity: 99.986 %
Matrix OAO F has nnz= 2111183 sparsity: 99.999 %
** Get new density
OAO gradnorm 1.557289476483093E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141756 au
-E(HOMO): -0.161222 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019466 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0002293918 (mu = 0.00, xmax = 0.327864E-03, xnorm = 0.526572E-03, THR = 0.155729E-06)
Error of red space iteration 2: 0.0001943698 (mu = 0.00, xmax = 0.430378E-03, xnorm = 0.710652E-03, THR = 0.155729E-06)
Error of red space iteration 3: 0.0002002489 (mu = 0.00, xmax = 0.611643E-03, xnorm = 0.101911E-02, THR = 0.155729E-06)
Error of red space iteration 4: 0.0002188223 (mu = 0.00, xmax = 0.996159E-03, xnorm = 0.168359E-02, THR = 0.155729E-06)
Error went down by -12.58%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0004663275 (mu = -0.10, xmax = 0.492015E-03, xnorm = 0.933121E-03, THR = 0.155729E-06)
Error of red space iteration 6: 0.0000879249 (mu = -0.10, xmax = 0.495901E-03, xnorm = 0.847159E-03, THR = 0.155729E-06)
Error of red space iteration 7: 0.0000491090 (mu = -0.10, xmax = 0.770988E-03, xnorm = 0.133311E-02, THR = 0.155729E-06)
Error went down by 89.47%
Error of red space iteration 8: 0.0000584348 (mu = -0.10, xmax = 0.822665E-03, xnorm = 0.143256E-02, THR = 0.155729E-06)
Error of red space iteration 9: 0.0000343317 (mu = -0.10, xmax = 0.836920E-03, xnorm = 0.146266E-02, THR = 0.155729E-06)
Error of red space iteration 10: 0.0000209659 (mu = -0.10, xmax = 0.841513E-03, xnorm = 0.147248E-02, THR = 0.155729E-06)
Error went down by 64.12%
Error of red space iteration 11: 0.0000084750 (mu = -0.10, xmax = 0.843822E-03, xnorm = 0.147751E-02, THR = 0.155729E-06)
Error of red space iteration 12: 0.0000067077 (mu = -0.10, xmax = 0.844859E-03, xnorm = 0.148030E-02, THR = 0.155729E-06)
Error of red space iteration 13: 0.0000040743 (mu = -0.10, xmax = 0.845354E-03, xnorm = 0.148156E-02, THR = 0.155729E-06)
Error went down by 51.93%
Error of red space iteration 14: 0.0000024080 (mu = -0.10, xmax = 0.845860E-03, xnorm = 0.148263E-02, THR = 0.155729E-06)
Error of red space iteration 15: 0.0000014785 (mu = -0.10, xmax = 0.846164E-03, xnorm = 0.148327E-02, THR = 0.155729E-06)
Error of red space iteration 16: 0.0000008924 (mu = -0.10, xmax = 0.846390E-03, xnorm = 0.148376E-02, THR = 0.155729E-06)
Error went down by 62.94%
Error of red space iteration 17: 0.0000006005 (mu = -0.10, xmax = 0.846582E-03, xnorm = 0.148414E-02, THR = 0.155729E-06)
Error of red space iteration 18: 0.0000003304 (mu = -0.10, xmax = 0.846777E-03, xnorm = 0.148450E-02, THR = 0.155729E-06)
Error of red space iteration 19: 0.0000002353 (mu = -0.10, xmax = 0.846921E-03, xnorm = 0.148477E-02, THR = 0.155729E-06)
Error went down by 60.81%
Error of red space iteration 20: 0.0000001928 (mu = -0.10, xmax = 0.847039E-03, xnorm = 0.148499E-02, THR = 0.155729E-06)
Error of red space iteration 21: 0.0000001325 (mu = -0.10, xmax = 0.847122E-03, xnorm = 0.148514E-02, THR = 0.155729E-06)
Newton equations converged in 21 iterations!
No. of matmuls in get_density: 233
>>> CPU Time used in SCF iteration is 38 minutes 48 seconds
>>> wall Time used in SCF iteration is 1 hour 17 minutes 39 seconds
** Get Fock matrix number 62
The Coulomb energy contribution 9530.72660277856
The Exchange energy contribution -91.2083969158018
The Fock energy contribution -9439.51820586479
KS electrons/energy: 429.99995345782366 -287.59544014664118 rel.err:-0.11E-06
0.60000 (xnorm) 0.00085 0.00149 0.10 1.0241 1.0000 6 61 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
62 -2817.3882215487 -0.00000046211 0.00 0.00000 0.10 1.49E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110251 sparsity: 99.955 %
Matrix AO F has nnz= 2072486 sparsity: 98.166 %
Matrix OAO D has nnz= 2110939 sparsity: 99.987 %
Matrix OAO F has nnz= 2111181 sparsity: 99.999 %
** Get new density
OAO gradnorm 1.487803364497270E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141763 au
-E(HOMO): -0.161203 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019440 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0002196055 (mu = 0.00, xmax = 0.313878E-03, xnorm = 0.504071E-03, THR = 0.148780E-06)
Error of red space iteration 2: 0.0001861682 (mu = 0.00, xmax = 0.411968E-03, xnorm = 0.680161E-03, THR = 0.148780E-06)
Error of red space iteration 3: 0.0001921368 (mu = 0.00, xmax = 0.585201E-03, xnorm = 0.974937E-03, THR = 0.148780E-06)
Error of red space iteration 4: 0.0002095007 (mu = 0.00, xmax = 0.948438E-03, xnorm = 0.160251E-02, THR = 0.148780E-06)
Error went down by -12.53%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0004523353 (mu = -0.10, xmax = 0.463940E-03, xnorm = 0.880319E-03, THR = 0.148780E-06)
Error of red space iteration 6: 0.0000851804 (mu = -0.10, xmax = 0.471711E-03, xnorm = 0.805510E-03, THR = 0.148780E-06)
Error of red space iteration 7: 0.0000454193 (mu = -0.10, xmax = 0.738882E-03, xnorm = 0.127734E-02, THR = 0.148780E-06)
Error went down by 89.96%
Error of red space iteration 8: 0.0000570521 (mu = -0.10, xmax = 0.789193E-03, xnorm = 0.137436E-02, THR = 0.148780E-06)
Error of red space iteration 9: 0.0000337600 (mu = -0.10, xmax = 0.802290E-03, xnorm = 0.140198E-02, THR = 0.148780E-06)
Error of red space iteration 10: 0.0000202732 (mu = -0.10, xmax = 0.806649E-03, xnorm = 0.141132E-02, THR = 0.148780E-06)
Error went down by 64.47%
Error of red space iteration 11: 0.0000077889 (mu = -0.10, xmax = 0.808788E-03, xnorm = 0.141601E-02, THR = 0.148780E-06)
Error of red space iteration 12: 0.0000059911 (mu = -0.10, xmax = 0.809697E-03, xnorm = 0.141857E-02, THR = 0.148780E-06)
Error of red space iteration 13: 0.0000038286 (mu = -0.10, xmax = 0.810126E-03, xnorm = 0.141968E-02, THR = 0.148780E-06)
Error went down by 50.85%
Error of red space iteration 14: 0.0000024023 (mu = -0.10, xmax = 0.810547E-03, xnorm = 0.142060E-02, THR = 0.148780E-06)
Error of red space iteration 15: 0.0000013256 (mu = -0.10, xmax = 0.810802E-03, xnorm = 0.142114E-02, THR = 0.148780E-06)
Error of red space iteration 16: 0.0000007897 (mu = -0.10, xmax = 0.810981E-03, xnorm = 0.142154E-02, THR = 0.148780E-06)
Error went down by 67.13%
Error of red space iteration 17: 0.0000005944 (mu = -0.10, xmax = 0.811138E-03, xnorm = 0.142185E-02, THR = 0.148780E-06)
Error of red space iteration 18: 0.0000003084 (mu = -0.10, xmax = 0.811292E-03, xnorm = 0.142214E-02, THR = 0.148780E-06)
Error of red space iteration 19: 0.0000002279 (mu = -0.10, xmax = 0.811407E-03, xnorm = 0.142236E-02, THR = 0.148780E-06)
Error went down by 61.66%
Error of red space iteration 20: 0.0000001673 (mu = -0.10, xmax = 0.811503E-03, xnorm = 0.142254E-02, THR = 0.148780E-06)
Error of red space iteration 21: 0.0000001129 (mu = -0.10, xmax = 0.811576E-03, xnorm = 0.142267E-02, THR = 0.148780E-06)
Newton equations converged in 21 iterations!
No. of matmuls in get_density: 233
>>> CPU Time used in SCF iteration is 38 minutes 47 seconds
>>> wall Time used in SCF iteration is 1 hour 17 minutes 36 seconds
** Get Fock matrix number 63
The Coulomb energy contribution 9530.72580061998
The Exchange energy contribution -91.2084041105936
The Fock energy contribution -9439.51739650696
KS electrons/energy: 429.99995345619880 -287.59544259900827 rel.err:-0.11E-06
0.60000 (xnorm) 0.00081 0.00142 0.10 0.9783 1.0000 6 62 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
63 -2817.3882219536 -0.00000040490 0.00 0.00000 0.10 1.42E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110241 sparsity: 99.954 %
Matrix AO F has nnz= 2072264 sparsity: 98.155 %
Matrix OAO D has nnz= 2110925 sparsity: 99.987 %
Matrix OAO F has nnz= 2111177 sparsity: 99.998 %
** Get new density
OAO gradnorm 1.424581902804555E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141770 au
-E(HOMO): -0.161186 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019417 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0002103182 (mu = 0.00, xmax = 0.300703E-03, xnorm = 0.482892E-03, THR = 0.142458E-06)
Error of red space iteration 2: 0.0001783053 (mu = 0.00, xmax = 0.394689E-03, xnorm = 0.651621E-03, THR = 0.142458E-06)
Error of red space iteration 3: 0.0001844321 (mu = 0.00, xmax = 0.560770E-03, xnorm = 0.934194E-03, THR = 0.142458E-06)
Error of red space iteration 4: 0.0002033041 (mu = 0.00, xmax = 0.900728E-03, xnorm = 0.152157E-02, THR = 0.142458E-06)
Error went down by -14.02%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0004448713 (mu = -0.10, xmax = 0.439152E-03, xnorm = 0.833999E-03, THR = 0.142458E-06)
Error of red space iteration 6: 0.0000832321 (mu = -0.10, xmax = 0.448651E-03, xnorm = 0.765867E-03, THR = 0.142458E-06)
Error of red space iteration 7: 0.0000416568 (mu = -0.10, xmax = 0.708222E-03, xnorm = 0.122429E-02, THR = 0.142458E-06)
Error went down by 90.64%
Error of red space iteration 8: 0.0000456971 (mu = -0.10, xmax = 0.757485E-03, xnorm = 0.131925E-02, THR = 0.142458E-06)
Error of red space iteration 9: 0.0000278034 (mu = -0.10, xmax = 0.769739E-03, xnorm = 0.134520E-02, THR = 0.142458E-06)
Error of red space iteration 10: 0.0000194684 (mu = -0.10, xmax = 0.773855E-03, xnorm = 0.135399E-02, THR = 0.142458E-06)
Error went down by 57.40%
Error of red space iteration 11: 0.0000087525 (mu = -0.10, xmax = 0.775618E-03, xnorm = 0.135794E-02, THR = 0.142458E-06)
Error of red space iteration 12: 0.0000058400 (mu = -0.10, xmax = 0.776388E-03, xnorm = 0.136017E-02, THR = 0.142458E-06)
Error of red space iteration 13: 0.0000036022 (mu = -0.10, xmax = 0.776743E-03, xnorm = 0.136115E-02, THR = 0.142458E-06)
Error went down by 58.84%
Error of red space iteration 14: 0.0000020409 (mu = -0.10, xmax = 0.777116E-03, xnorm = 0.136195E-02, THR = 0.142458E-06)
Error of red space iteration 15: 0.0000012895 (mu = -0.10, xmax = 0.777322E-03, xnorm = 0.136241E-02, THR = 0.142458E-06)
Error of red space iteration 16: 0.0000007592 (mu = -0.10, xmax = 0.777467E-03, xnorm = 0.136274E-02, THR = 0.142458E-06)
Error went down by 62.80%
Error of red space iteration 17: 0.0000005486 (mu = -0.10, xmax = 0.777594E-03, xnorm = 0.136300E-02, THR = 0.142458E-06)
Error of red space iteration 18: 0.0000002730 (mu = -0.10, xmax = 0.777722E-03, xnorm = 0.136324E-02, THR = 0.142458E-06)
Error of red space iteration 19: 0.0000001780 (mu = -0.10, xmax = 0.777818E-03, xnorm = 0.136342E-02, THR = 0.142458E-06)
Error went down by 67.55%
Error of red space iteration 20: 0.0000001448 (mu = -0.10, xmax = 0.777899E-03, xnorm = 0.136357E-02, THR = 0.142458E-06)
Error of red space iteration 21: 0.0000001140 (mu = -0.10, xmax = 0.777961E-03, xnorm = 0.136368E-02, THR = 0.142458E-06)
Newton equations converged in 21 iterations!
No. of matmuls in get_density: 233
>>> CPU Time used in SCF iteration is 38 minutes 39 seconds
>>> wall Time used in SCF iteration is 1 hour 17 minutes 21 seconds
** Get Fock matrix number 64
The Coulomb energy contribution 9530.72492448075
The Exchange energy contribution -91.2084090971139
The Fock energy contribution -9439.51651537851
KS electrons/energy: 429.99995345474827 -287.59544030251499 rel.err:-0.11E-06
0.60000 (xnorm) 0.00078 0.00136 0.10 0.9958 1.0000 6 63 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
64 -2817.3882223322 -0.00000037851 0.00 0.00000 0.10 1.37E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110237 sparsity: 99.954 %
Matrix AO F has nnz= 2072071 sparsity: 98.146 %
Matrix OAO D has nnz= 2110965 sparsity: 99.988 %
Matrix OAO F has nnz= 2111179 sparsity: 99.999 %
** Get new density
OAO gradnorm 1.367215685025599E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141776 au
-E(HOMO): -0.161169 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019394 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0002016481 (mu = 0.00, xmax = 0.288198E-03, xnorm = 0.462837E-03, THR = 0.136722E-06)
Error of red space iteration 2: 0.0001709150 (mu = 0.00, xmax = 0.378353E-03, xnorm = 0.624688E-03, THR = 0.136722E-06)
Error of red space iteration 3: 0.0001763686 (mu = 0.00, xmax = 0.536960E-03, xnorm = 0.894531E-03, THR = 0.136722E-06)
Error of red space iteration 4: 0.0001915661 (mu = 0.00, xmax = 0.868655E-03, xnorm = 0.146760E-02, THR = 0.136722E-06)
Error went down by -12.08%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0004097180 (mu = -0.10, xmax = 0.417022E-03, xnorm = 0.792262E-03, THR = 0.136722E-06)
Error of red space iteration 6: 0.0000790164 (mu = -0.10, xmax = 0.431118E-03, xnorm = 0.736046E-03, THR = 0.136722E-06)
Error of red space iteration 7: 0.0000405502 (mu = -0.10, xmax = 0.679417E-03, xnorm = 0.117451E-02, THR = 0.136722E-06)
Error went down by 90.10%
Error of red space iteration 8: 0.0000496468 (mu = -0.10, xmax = 0.726328E-03, xnorm = 0.126506E-02, THR = 0.136722E-06)
Error of red space iteration 9: 0.0000309350 (mu = -0.10, xmax = 0.737845E-03, xnorm = 0.128935E-02, THR = 0.136722E-06)
Error of red space iteration 10: 0.0000185684 (mu = -0.10, xmax = 0.741759E-03, xnorm = 0.129776E-02, THR = 0.136722E-06)
Error went down by 62.60%
Error of red space iteration 11: 0.0000075516 (mu = -0.10, xmax = 0.743617E-03, xnorm = 0.130185E-02, THR = 0.136722E-06)
Error of red space iteration 12: 0.0000059835 (mu = -0.10, xmax = 0.744371E-03, xnorm = 0.130405E-02, THR = 0.136722E-06)
Error of red space iteration 13: 0.0000038028 (mu = -0.10, xmax = 0.744723E-03, xnorm = 0.130499E-02, THR = 0.136722E-06)
Error went down by 49.64%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 14: 0.0001286857 (mu = -0.20, xmax = 0.616103E-03, xnorm = 0.110820E-02, THR = 0.136722E-06)
Error of red space iteration 15: 0.0000806750 (mu = -0.20, xmax = 0.551902E-03, xnorm = 0.982099E-03, THR = 0.136722E-06)
Error of red space iteration 16: 0.0000584758 (mu = -0.20, xmax = 0.430539E-03, xnorm = 0.767296E-03, THR = 0.136722E-06)
Error went down by 54.56%
Error of red space iteration 17: 0.0000405994 (mu = -0.20, xmax = 0.390747E-03, xnorm = 0.690923E-03, THR = 0.136722E-06)
Error of red space iteration 18: 0.0000398174 (mu = -0.20, xmax = 0.383270E-03, xnorm = 0.674601E-03, THR = 0.136722E-06)
Error of red space iteration 19: 0.0000142993 (mu = -0.20, xmax = 0.381350E-03, xnorm = 0.669796E-03, THR = 0.136722E-06)
Error went down by 64.78%
Error of red space iteration 20: 0.0000048205 (mu = -0.20, xmax = 0.380868E-03, xnorm = 0.668287E-03, THR = 0.136722E-06)
Error of red space iteration 21: 0.0000026106 (mu = -0.20, xmax = 0.380834E-03, xnorm = 0.667861E-03, THR = 0.136722E-06)
Error of red space iteration 22: 0.0000018156 (mu = -0.20, xmax = 0.380859E-03, xnorm = 0.667723E-03, THR = 0.136722E-06)
Error went down by 62.34%
Error of red space iteration 23: 0.0000011187 (mu = -0.20, xmax = 0.380875E-03, xnorm = 0.667689E-03, THR = 0.136722E-06)
Error of red space iteration 24: 0.0000005555 (mu = -0.20, xmax = 0.380884E-03, xnorm = 0.667683E-03, THR = 0.136722E-06)
Error of red space iteration 25: 0.0000002059 (mu = -0.20, xmax = 0.380892E-03, xnorm = 0.667685E-03, THR = 0.136722E-06)
Error went down by 81.59%
Error of red space iteration 26: 0.0000001040 (mu = -0.20, xmax = 0.380897E-03, xnorm = 0.667688E-03, THR = 0.136722E-06)
Newton equations converged in 26 iterations!
No. of matmuls in get_density: 283
>>> CPU Time used in SCF iteration is 39 minutes 36 seconds
>>> wall Time used in SCF iteration is 1 hour 19 minutes 14 seconds
** Get Fock matrix number 65
The Coulomb energy contribution 9530.72465462267
The Exchange energy contribution -91.2084115242924
The Fock energy contribution -9439.51624309960
KS electrons/energy: 429.99995345397997 -287.59543922905556 rel.err:-0.11E-06
0.60000 (xnorm) 0.00038 0.00067 0.20 0.9819 1.0000 6 64 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
65 -2817.3882225092 -0.00000017702 0.00 0.00000 0.20 1.34E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110237 sparsity: 99.954 %
Matrix AO F has nnz= 2071939 sparsity: 98.140 %
Matrix OAO D has nnz= 2110943 sparsity: 99.987 %
Matrix OAO F has nnz= 2111183 sparsity: 99.999 %
** Get new density
OAO gradnorm 1.337131827221614E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141778 au
-E(HOMO): -0.161162 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019383 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0001973048 (mu = 0.00, xmax = 0.282119E-03, xnorm = 0.453072E-03, THR = 0.133713E-06)
Error of red space iteration 2: 0.0001671462 (mu = 0.00, xmax = 0.370327E-03, xnorm = 0.611411E-03, THR = 0.133713E-06)
Error of red space iteration 3: 0.0001722062 (mu = 0.00, xmax = 0.526078E-03, xnorm = 0.876411E-03, THR = 0.133713E-06)
Error of red space iteration 4: 0.0001863387 (mu = 0.00, xmax = 0.856309E-03, xnorm = 0.144704E-02, THR = 0.133713E-06)
Error went down by -11.48%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0003856433 (mu = -0.10, xmax = 0.402345E-03, xnorm = 0.765227E-03, THR = 0.133713E-06)
Error of red space iteration 6: 0.0000772313 (mu = -0.10, xmax = 0.423431E-03, xnorm = 0.723025E-03, THR = 0.133713E-06)
Error of red space iteration 7: 0.0000383431 (mu = -0.10, xmax = 0.665791E-03, xnorm = 0.115103E-02, THR = 0.133713E-06)
Error went down by 90.06%
Error of red space iteration 8: 0.0000410199 (mu = -0.10, xmax = 0.711678E-03, xnorm = 0.123967E-02, THR = 0.133713E-06)
Error of red space iteration 9: 0.0000271647 (mu = -0.10, xmax = 0.722768E-03, xnorm = 0.126316E-02, THR = 0.133713E-06)
Error of red space iteration 10: 0.0000192355 (mu = -0.10, xmax = 0.726477E-03, xnorm = 0.127112E-02, THR = 0.133713E-06)
Error went down by 53.11%
Error of red space iteration 11: 0.0000084401 (mu = -0.10, xmax = 0.728134E-03, xnorm = 0.127480E-02, THR = 0.133713E-06)
Error of red space iteration 12: 0.0000059617 (mu = -0.10, xmax = 0.728849E-03, xnorm = 0.127689E-02, THR = 0.133713E-06)
Error of red space iteration 13: 0.0000034786 (mu = -0.10, xmax = 0.729186E-03, xnorm = 0.127781E-02, THR = 0.133713E-06)
Error went down by 58.78%
Error of red space iteration 14: 0.0000021175 (mu = -0.10, xmax = 0.729528E-03, xnorm = 0.127856E-02, THR = 0.133713E-06)
Error of red space iteration 15: 0.0000011400 (mu = -0.10, xmax = 0.729733E-03, xnorm = 0.127901E-02, THR = 0.133713E-06)
Error of red space iteration 16: 0.0000006705 (mu = -0.10, xmax = 0.729875E-03, xnorm = 0.127933E-02, THR = 0.133713E-06)
Error went down by 68.34%
Error of red space iteration 17: 0.0000004884 (mu = -0.10, xmax = 0.730000E-03, xnorm = 0.127958E-02, THR = 0.133713E-06)
Error of red space iteration 18: 0.0000002466 (mu = -0.10, xmax = 0.730124E-03, xnorm = 0.127981E-02, THR = 0.133713E-06)
Error of red space iteration 19: 0.0000001739 (mu = -0.10, xmax = 0.730217E-03, xnorm = 0.127999E-02, THR = 0.133713E-06)
Error went down by 64.40%
Error of red space iteration 20: 0.0000001340 (mu = -0.10, xmax = 0.730296E-03, xnorm = 0.128013E-02, THR = 0.133713E-06)
Error of red space iteration 21: 0.0000001035 (mu = -0.10, xmax = 0.730356E-03, xnorm = 0.128024E-02, THR = 0.133713E-06)
Newton equations converged in 21 iterations!
No. of matmuls in get_density: 233
>>> CPU Time used in SCF iteration is 38 minutes 51 seconds
>>> wall Time used in SCF iteration is 1 hour 17 minutes 43 seconds
** Get Fock matrix number 66
The Coulomb energy contribution 9530.72389664973
The Exchange energy contribution -91.2084155199359
The Fock energy contribution -9439.51548113302
KS electrons/energy: 429.99995345259765 -287.59543568571871 rel.err:-0.11E-06
0.60000 (xnorm) 0.00073 0.00128 0.10 1.0347 1.0000 6 65 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
66 -2817.3882228557 -0.00000034655 0.00 0.00000 0.10 1.29E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110247 sparsity: 99.954 %
Matrix AO F has nnz= 2071845 sparsity: 98.135 %
Matrix OAO D has nnz= 2110943 sparsity: 99.987 %
Matrix OAO F has nnz= 2111185 sparsity: 99.999 %
** Get new density
OAO gradnorm 1.285156667333982E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141784 au
-E(HOMO): -0.161148 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019364 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0001893782 (mu = 0.00, xmax = 0.270726E-03, xnorm = 0.434729E-03, THR = 0.128516E-06)
Error of red space iteration 2: 0.0001605925 (mu = 0.00, xmax = 0.355521E-03, xnorm = 0.586916E-03, THR = 0.128516E-06)
Error of red space iteration 3: 0.0001658300 (mu = 0.00, xmax = 0.503574E-03, xnorm = 0.838766E-03, THR = 0.128516E-06)
Error of red space iteration 4: 0.0001816620 (mu = 0.00, xmax = 0.804873E-03, xnorm = 0.135925E-02, THR = 0.128516E-06)
Error went down by -13.12%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0003941399 (mu = -0.10, xmax = 0.388670E-03, xnorm = 0.738645E-03, THR = 0.128516E-06)
Error of red space iteration 6: 0.0000769282 (mu = -0.10, xmax = 0.400623E-03, xnorm = 0.683572E-03, THR = 0.128516E-06)
Error of red space iteration 7: 0.0000382561 (mu = -0.10, xmax = 0.638419E-03, xnorm = 0.110337E-02, THR = 0.128516E-06)
Error went down by 90.29%
Error of red space iteration 8: 0.0000404588 (mu = -0.10, xmax = 0.683821E-03, xnorm = 0.119097E-02, THR = 0.128516E-06)
Error of red space iteration 9: 0.0000290706 (mu = -0.10, xmax = 0.694645E-03, xnorm = 0.121378E-02, THR = 0.128516E-06)
Error of red space iteration 10: 0.0000185414 (mu = -0.10, xmax = 0.698162E-03, xnorm = 0.122136E-02, THR = 0.128516E-06)
Error went down by 54.17%
Error of red space iteration 11: 0.0000081147 (mu = -0.10, xmax = 0.699750E-03, xnorm = 0.122491E-02, THR = 0.128516E-06)
Error of red space iteration 12: 0.0000059143 (mu = -0.10, xmax = 0.700348E-03, xnorm = 0.122677E-02, THR = 0.128516E-06)
Error of red space iteration 13: 0.0000033376 (mu = -0.10, xmax = 0.700614E-03, xnorm = 0.122755E-02, THR = 0.128516E-06)
Error went down by 58.87%
Error of red space iteration 14: 0.0000019811 (mu = -0.10, xmax = 0.700884E-03, xnorm = 0.122817E-02, THR = 0.128516E-06)
Error of red space iteration 15: 0.0000010427 (mu = -0.10, xmax = 0.701036E-03, xnorm = 0.122852E-02, THR = 0.128516E-06)
Error of red space iteration 16: 0.0000005911 (mu = -0.10, xmax = 0.701134E-03, xnorm = 0.122876E-02, THR = 0.128516E-06)
Error went down by 70.16%
Error of red space iteration 17: 0.0000004407 (mu = -0.10, xmax = 0.701224E-03, xnorm = 0.122895E-02, THR = 0.128516E-06)
Error of red space iteration 18: 0.0000002266 (mu = -0.10, xmax = 0.701312E-03, xnorm = 0.122912E-02, THR = 0.128516E-06)
Error of red space iteration 19: 0.0000001599 (mu = -0.10, xmax = 0.701377E-03, xnorm = 0.122924E-02, THR = 0.128516E-06)
Error went down by 63.71%
Error of red space iteration 20: 0.0000001133 (mu = -0.10, xmax = 0.701432E-03, xnorm = 0.122935E-02, THR = 0.128516E-06)
Newton equations converged in 20 iterations!
No. of matmuls in get_density: 223
>>> CPU Time used in SCF iteration is 38 minutes 18 seconds
>>> wall Time used in SCF iteration is 1 hour 16 minutes 38 seconds
** Get Fock matrix number 67
The Coulomb energy contribution 9530.72328075671
The Exchange energy contribution -91.2084213240811
The Fock energy contribution -9439.51485943800
KS electrons/energy: 429.99995345133436 -287.59543794293501 rel.err:-0.11E-06
0.60000 (xnorm) 0.00070 0.00123 0.10 0.9915 1.0000 6 66 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
67 -2817.3882231618 -0.00000030610 0.00 0.00000 0.10 1.23E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110233 sparsity: 99.954 %
Matrix AO F has nnz= 2071646 sparsity: 98.126 %
Matrix OAO D has nnz= 2110963 sparsity: 99.988 %
Matrix OAO F has nnz= 2111183 sparsity: 99.999 %
** Get new density
OAO gradnorm 1.234557666558366E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141789 au
-E(HOMO): -0.161133 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019344 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0001818785 (mu = 0.00, xmax = 0.259936E-03, xnorm = 0.417466E-03, THR = 0.123456E-06)
Error of red space iteration 2: 0.0001540929 (mu = 0.00, xmax = 0.341204E-03, xnorm = 0.563370E-03, THR = 0.123456E-06)
Error of red space iteration 3: 0.0001584675 (mu = 0.00, xmax = 0.483201E-03, xnorm = 0.804917E-03, THR = 0.123456E-06)
Error of red space iteration 4: 0.0001714520 (mu = 0.00, xmax = 0.780702E-03, xnorm = 0.131886E-02, THR = 0.123456E-06)
Error went down by -11.27%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0003545358 (mu = -0.10, xmax = 0.366708E-03, xnorm = 0.697574E-03, THR = 0.123456E-06)
Error of red space iteration 6: 0.0000729899 (mu = -0.10, xmax = 0.386353E-03, xnorm = 0.659457E-03, THR = 0.123456E-06)
Error of red space iteration 7: 0.0000366748 (mu = -0.10, xmax = 0.613693E-03, xnorm = 0.106077E-02, THR = 0.123456E-06)
Error went down by 89.66%
Error of red space iteration 8: 0.0000401999 (mu = -0.10, xmax = 0.656945E-03, xnorm = 0.114436E-02, THR = 0.123456E-06)
Error of red space iteration 9: 0.0000306369 (mu = -0.10, xmax = 0.667001E-03, xnorm = 0.116552E-02, THR = 0.123456E-06)
Error of red space iteration 10: 0.0000177147 (mu = -0.10, xmax = 0.670326E-03, xnorm = 0.117271E-02, THR = 0.123456E-06)
Error went down by 55.93%
Error of red space iteration 11: 0.0000070196 (mu = -0.10, xmax = 0.671944E-03, xnorm = 0.117629E-02, THR = 0.123456E-06)
Error of red space iteration 12: 0.0000050744 (mu = -0.10, xmax = 0.672538E-03, xnorm = 0.117812E-02, THR = 0.123456E-06)
Error of red space iteration 13: 0.0000030903 (mu = -0.10, xmax = 0.672803E-03, xnorm = 0.117889E-02, THR = 0.123456E-06)
Error went down by 55.98%
Error of red space iteration 14: 0.0000018834 (mu = -0.10, xmax = 0.673069E-03, xnorm = 0.117949E-02, THR = 0.123456E-06)
Error of red space iteration 15: 0.0000009883 (mu = -0.10, xmax = 0.673215E-03, xnorm = 0.117982E-02, THR = 0.123456E-06)
Error of red space iteration 16: 0.0000005200 (mu = -0.10, xmax = 0.673313E-03, xnorm = 0.118006E-02, THR = 0.123456E-06)
Error went down by 72.39%
Error of red space iteration 17: 0.0000004144 (mu = -0.10, xmax = 0.673406E-03, xnorm = 0.118025E-02, THR = 0.123456E-06)
Error of red space iteration 18: 0.0000002320 (mu = -0.10, xmax = 0.673492E-03, xnorm = 0.118041E-02, THR = 0.123456E-06)
Error of red space iteration 19: 0.0000001575 (mu = -0.10, xmax = 0.673557E-03, xnorm = 0.118054E-02, THR = 0.123456E-06)
Error went down by 61.99%
Error of red space iteration 20: 0.0000001028 (mu = -0.10, xmax = 0.673612E-03, xnorm = 0.118064E-02, THR = 0.123456E-06)
Newton equations converged in 20 iterations!
No. of matmuls in get_density: 223
>>> CPU Time used in SCF iteration is 38 minutes 22 seconds
>>> wall Time used in SCF iteration is 1 hour 16 minutes 45 seconds
** Get Fock matrix number 68
The Coulomb energy contribution 9530.72262320419
The Exchange energy contribution -91.2084246411047
The Fock energy contribution -9439.51419856486
KS electrons/energy: 429.99995345013906 -287.59543416280911 rel.err:-0.11E-06
0.60000 (xnorm) 0.00067 0.00118 0.10 1.0332 0.9999 6 67 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
68 -2817.3882234560 -0.00000029417 0.00 0.00000 0.10 1.19E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110229 sparsity: 99.954 %
Matrix AO F has nnz= 2071431 sparsity: 98.116 %
Matrix OAO D has nnz= 2110954 sparsity: 99.988 %
Matrix OAO F has nnz= 2111187 sparsity: 99.999 %
** Get new density
OAO gradnorm 1.194816109545535E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141794 au
-E(HOMO): -0.161120 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019326 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0001751239 (mu = 0.00, xmax = 0.249654E-03, xnorm = 0.400920E-03, THR = 0.119482E-06)
Error of red space iteration 2: 0.0001482551 (mu = 0.00, xmax = 0.327450E-03, xnorm = 0.540622E-03, THR = 0.119482E-06)
Error of red space iteration 3: 0.0001514610 (mu = 0.00, xmax = 0.459144E-03, xnorm = 0.764656E-03, THR = 0.119482E-06)
Error of red space iteration 4: 0.0001614777 (mu = 0.00, xmax = 0.738520E-03, xnorm = 0.124698E-02, THR = 0.119482E-06)
Error went down by -8.92%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0003281833 (mu = -0.10, xmax = 0.363323E-03, xnorm = 0.688637E-03, THR = 0.119482E-06)
Error of red space iteration 6: 0.0000731481 (mu = -0.10, xmax = 0.367626E-03, xnorm = 0.627277E-03, THR = 0.119482E-06)
Error of red space iteration 7: 0.0000436040 (mu = -0.10, xmax = 0.587398E-03, xnorm = 0.101482E-02, THR = 0.119482E-06)
Error went down by 86.71%
Error of red space iteration 8: 0.0000562911 (mu = -0.10, xmax = 0.629494E-03, xnorm = 0.109594E-02, THR = 0.119482E-06)
Error of red space iteration 9: 0.0000368222 (mu = -0.10, xmax = 0.640769E-03, xnorm = 0.111922E-02, THR = 0.119482E-06)
Error of red space iteration 10: 0.0000136305 (mu = -0.10, xmax = 0.644429E-03, xnorm = 0.112714E-02, THR = 0.119482E-06)
Error went down by 75.79%
Error of red space iteration 11: 0.0000049796 (mu = -0.10, xmax = 0.646205E-03, xnorm = 0.113112E-02, THR = 0.119482E-06)
Error of red space iteration 12: 0.0000043559 (mu = -0.10, xmax = 0.646680E-03, xnorm = 0.113278E-02, THR = 0.119482E-06)
Error of red space iteration 13: 0.0000036097 (mu = -0.10, xmax = 0.646893E-03, xnorm = 0.113339E-02, THR = 0.119482E-06)
Error went down by 27.51%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 14: 0.0001118498 (mu = -0.20, xmax = 0.535101E-03, xnorm = 0.962342E-03, THR = 0.119482E-06)
Error of red space iteration 15: 0.0000701121 (mu = -0.20, xmax = 0.479100E-03, xnorm = 0.852410E-03, THR = 0.119482E-06)
Error of red space iteration 16: 0.0000513944 (mu = -0.20, xmax = 0.373297E-03, xnorm = 0.665188E-03, THR = 0.119482E-06)
Error went down by 54.05%
Error of red space iteration 17: 0.0000366023 (mu = -0.20, xmax = 0.338854E-03, xnorm = 0.599079E-03, THR = 0.119482E-06)
Error of red space iteration 18: 0.0000351816 (mu = -0.20, xmax = 0.332366E-03, xnorm = 0.584946E-03, THR = 0.119482E-06)
Error of red space iteration 19: 0.0000121405 (mu = -0.20, xmax = 0.330652E-03, xnorm = 0.580674E-03, THR = 0.119482E-06)
Error went down by 66.83%
Error of red space iteration 20: 0.0000041172 (mu = -0.20, xmax = 0.330225E-03, xnorm = 0.579348E-03, THR = 0.119482E-06)
Error of red space iteration 21: 0.0000022168 (mu = -0.20, xmax = 0.330191E-03, xnorm = 0.578972E-03, THR = 0.119482E-06)
Error of red space iteration 22: 0.0000015266 (mu = -0.20, xmax = 0.330210E-03, xnorm = 0.578846E-03, THR = 0.119482E-06)
Error went down by 62.92%
Error of red space iteration 23: 0.0000009684 (mu = -0.20, xmax = 0.330221E-03, xnorm = 0.578813E-03, THR = 0.119482E-06)
Error of red space iteration 24: 0.0000004895 (mu = -0.20, xmax = 0.330228E-03, xnorm = 0.578805E-03, THR = 0.119482E-06)
Error of red space iteration 25: 0.0000001717 (mu = -0.20, xmax = 0.330233E-03, xnorm = 0.578804E-03, THR = 0.119482E-06)
Error went down by 82.27%
Error of red space iteration 26: 0.0000000759 (mu = -0.20, xmax = 0.330236E-03, xnorm = 0.578805E-03, THR = 0.119482E-06)
Newton equations converged in 26 iterations!
No. of matmuls in get_density: 283
>>> CPU Time used in SCF iteration is 39 minutes 40 seconds
>>> wall Time used in SCF iteration is 1 hour 19 minutes 21 seconds
** Get Fock matrix number 69
The Coulomb energy contribution 9530.72231637753
The Exchange energy contribution -91.2084282696877
The Fock energy contribution -9439.51388810826
KS electrons/energy: 429.99995344964429 -287.59543767678241 rel.err:-0.11E-06
0.60000 (xnorm) 0.00033 0.00058 0.20 0.7789 0.9999 6 68 %%%
Trust radius based on max norm!
% Expand trust-radius by a factor 1.20000000000000 h(old), h(new):
0.600000000000000 0.720000000000000
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
69 -2817.3882235615 -0.00000010554 0.00 0.00000 0.20 1.16E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110217 sparsity: 99.953 %
Matrix AO F has nnz= 2071307 sparsity: 98.110 %
Matrix OAO D has nnz= 2110947 sparsity: 99.988 %
Matrix OAO F has nnz= 2111185 sparsity: 99.999 %
** Get new density
OAO gradnorm 1.162108440432530E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141796 au
-E(HOMO): -0.161114 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019317 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0001712025 (mu = 0.00, xmax = 0.244601E-03, xnorm = 0.392816E-03, THR = 0.116211E-06)
Error of red space iteration 2: 0.0001449610 (mu = 0.00, xmax = 0.320979E-03, xnorm = 0.529933E-03, THR = 0.116211E-06)
Error of red space iteration 3: 0.0001488580 (mu = 0.00, xmax = 0.453445E-03, xnorm = 0.755287E-03, THR = 0.116211E-06)
Error of red space iteration 4: 0.0001591014 (mu = 0.00, xmax = 0.734624E-03, xnorm = 0.124100E-02, THR = 0.116211E-06)
Error went down by -9.75%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0003209538 (mu = -0.10, xmax = 0.343235E-03, xnorm = 0.652892E-03, THR = 0.116211E-06)
Error of red space iteration 6: 0.0000694760 (mu = -0.10, xmax = 0.363017E-03, xnorm = 0.619596E-03, THR = 0.116211E-06)
Error of red space iteration 7: 0.0000371085 (mu = -0.10, xmax = 0.577310E-03, xnorm = 0.997769E-03, THR = 0.116211E-06)
Error went down by 88.44%
Error of red space iteration 8: 0.0000438935 (mu = -0.10, xmax = 0.617968E-03, xnorm = 0.107628E-02, THR = 0.116211E-06)
Error of red space iteration 9: 0.0000329413 (mu = -0.10, xmax = 0.627946E-03, xnorm = 0.109714E-02, THR = 0.116211E-06)
Error of red space iteration 10: 0.0000156052 (mu = -0.10, xmax = 0.631156E-03, xnorm = 0.110410E-02, THR = 0.116211E-06)
Error went down by 64.45%
Error of red space iteration 11: 0.0000052410 (mu = -0.10, xmax = 0.632823E-03, xnorm = 0.110779E-02, THR = 0.116211E-06)
Error of red space iteration 12: 0.0000034618 (mu = -0.10, xmax = 0.633363E-03, xnorm = 0.110953E-02, THR = 0.116211E-06)
Error of red space iteration 13: 0.0000024146 (mu = -0.10, xmax = 0.633611E-03, xnorm = 0.111023E-02, THR = 0.116211E-06)
Error went down by 53.93%
Error of red space iteration 14: 0.0000014309 (mu = -0.10, xmax = 0.633834E-03, xnorm = 0.111074E-02, THR = 0.116211E-06)
Error of red space iteration 15: 0.0000008823 (mu = -0.10, xmax = 0.633946E-03, xnorm = 0.111101E-02, THR = 0.116211E-06)
Error of red space iteration 16: 0.0000004598 (mu = -0.10, xmax = 0.634020E-03, xnorm = 0.111119E-02, THR = 0.116211E-06)
Error went down by 67.87%
Error of red space iteration 17: 0.0000003301 (mu = -0.10, xmax = 0.634102E-03, xnorm = 0.111136E-02, THR = 0.116211E-06)
Error of red space iteration 18: 0.0000002018 (mu = -0.10, xmax = 0.634170E-03, xnorm = 0.111149E-02, THR = 0.116211E-06)
Error of red space iteration 19: 0.0000001539 (mu = -0.10, xmax = 0.634222E-03, xnorm = 0.111159E-02, THR = 0.116211E-06)
Error went down by 53.39%
Error of red space iteration 20: 0.0000000814 (mu = -0.10, xmax = 0.634267E-03, xnorm = 0.111167E-02, THR = 0.116211E-06)
Newton equations converged in 20 iterations!
No. of matmuls in get_density: 223
>>> CPU Time used in SCF iteration is 38 minutes 25 seconds
>>> wall Time used in SCF iteration is 1 hour 16 minutes 51 seconds
** Get Fock matrix number 70
The Coulomb energy contribution 9530.72174671458
The Exchange energy contribution -91.2084290190813
The Fock energy contribution -9439.51331770291
KS electrons/energy: 429.99995344851948 -287.59542833792420 rel.err:-0.11E-06
0.60000 (xnorm) 0.00063 0.00111 0.10 1.0374 1.0000 6 69 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
70 -2817.3882238233 -0.00000026179 0.00 0.00000 0.10 1.12E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110235 sparsity: 99.954 %
Matrix AO F has nnz= 2071107 sparsity: 98.101 %
Matrix OAO D has nnz= 2110915 sparsity: 99.986 %
Matrix OAO F has nnz= 2111185 sparsity: 99.999 %
** Get new density
OAO gradnorm 1.117806224701748E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141800 au
-E(HOMO): -0.161102 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019302 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0001643608 (mu = 0.00, xmax = 0.235105E-03, xnorm = 0.377560E-03, THR = 0.111781E-06)
Error of red space iteration 2: 0.0001390181 (mu = 0.00, xmax = 0.308731E-03, xnorm = 0.509675E-03, THR = 0.111781E-06)
Error of red space iteration 3: 0.0001414905 (mu = 0.00, xmax = 0.437423E-03, xnorm = 0.728605E-03, THR = 0.111781E-06)
Error of red space iteration 4: 0.0001432878 (mu = 0.00, xmax = 0.732283E-03, xnorm = 0.123806E-02, THR = 0.111781E-06)
Error went down by -3.07%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0002520473 (mu = -0.10, xmax = 0.319892E-03, xnorm = 0.609930E-03, THR = 0.111781E-06)
Error of red space iteration 6: 0.0000622970 (mu = -0.10, xmax = 0.356562E-03, xnorm = 0.609076E-03, THR = 0.111781E-06)
Error of red space iteration 7: 0.0000306478 (mu = -0.10, xmax = 0.557154E-03, xnorm = 0.963053E-03, THR = 0.111781E-06)
Error went down by 87.84%
Error of red space iteration 8: 0.0000287088 (mu = -0.10, xmax = 0.595386E-03, xnorm = 0.103734E-02, THR = 0.111781E-06)
Error of red space iteration 9: 0.0000245089 (mu = -0.10, xmax = 0.603996E-03, xnorm = 0.105548E-02, THR = 0.111781E-06)
Error of red space iteration 10: 0.0000172543 (mu = -0.10, xmax = 0.606849E-03, xnorm = 0.106159E-02, THR = 0.111781E-06)
Error went down by 39.90%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 11: 0.0001042406 (mu = -0.20, xmax = 0.502789E-03, xnorm = 0.903099E-03, THR = 0.111781E-06)
Error of red space iteration 12: 0.0000651179 (mu = -0.20, xmax = 0.450010E-03, xnorm = 0.799958E-03, THR = 0.111781E-06)
Error of red space iteration 13: 0.0000474603 (mu = -0.20, xmax = 0.350846E-03, xnorm = 0.625016E-03, THR = 0.111781E-06)
Error went down by 54.47%
Error of red space iteration 14: 0.0000326341 (mu = -0.20, xmax = 0.319100E-03, xnorm = 0.564158E-03, THR = 0.111781E-06)
Error of red space iteration 15: 0.0000324855 (mu = -0.20, xmax = 0.313289E-03, xnorm = 0.551416E-03, THR = 0.111781E-06)
Error of red space iteration 16: 0.0000116879 (mu = -0.20, xmax = 0.311667E-03, xnorm = 0.547350E-03, THR = 0.111781E-06)
Error went down by 64.18%
Error of red space iteration 17: 0.0000043335 (mu = -0.20, xmax = 0.311196E-03, xnorm = 0.545937E-03, THR = 0.111781E-06)
Error of red space iteration 18: 0.0000028042 (mu = -0.20, xmax = 0.311118E-03, xnorm = 0.545487E-03, THR = 0.111781E-06)
Error of red space iteration 19: 0.0000018683 (mu = -0.20, xmax = 0.311106E-03, xnorm = 0.545320E-03, THR = 0.111781E-06)
Error went down by 56.89%
Error of red space iteration 20: 0.0000008888 (mu = -0.20, xmax = 0.311104E-03, xnorm = 0.545265E-03, THR = 0.111781E-06)
Error of red space iteration 21: 0.0000003955 (mu = -0.20, xmax = 0.311104E-03, xnorm = 0.545247E-03, THR = 0.111781E-06)
Error of red space iteration 22: 0.0000001815 (mu = -0.20, xmax = 0.311107E-03, xnorm = 0.545241E-03, THR = 0.111781E-06)
Error went down by 79.58%
Error of red space iteration 23: 0.0000001103 (mu = -0.20, xmax = 0.311109E-03, xnorm = 0.545241E-03, THR = 0.111781E-06)
Newton equations converged in 23 iterations!
No. of matmuls in get_density: 253
>>> CPU Time used in SCF iteration is 39 minutes 7 seconds
>>> wall Time used in SCF iteration is 1 hour 18 minutes 15 seconds
** Get Fock matrix number 71
The Coulomb energy contribution 9530.72153352219
The Exchange energy contribution -91.2084335660353
The Fock energy contribution -9439.51309995765
KS electrons/energy: 429.99995344807922 -287.59543509771606 rel.err:-0.11E-06
0.60000 (xnorm) 0.00031 0.00055 0.20 1.0912 0.9999 6 70 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
71 -2817.3882239545 -0.00000013113 0.00 0.00000 0.20 1.09E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110237 sparsity: 99.954 %
Matrix AO F has nnz= 2070995 sparsity: 98.095 %
Matrix OAO D has nnz= 2110923 sparsity: 99.986 %
Matrix OAO F has nnz= 2111185 sparsity: 99.999 %
** Get new density
OAO gradnorm 1.093293030143974E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141803 au
-E(HOMO): -0.161096 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019294 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0001613808 (mu = 0.00, xmax = 0.230596E-03, xnorm = 0.370246E-03, THR = 0.109329E-06)
Error of red space iteration 2: 0.0001368793 (mu = 0.00, xmax = 0.302691E-03, xnorm = 0.499626E-03, THR = 0.109329E-06)
Error of red space iteration 3: 0.0001410847 (mu = 0.00, xmax = 0.427674E-03, xnorm = 0.712210E-03, THR = 0.109329E-06)
Error of red space iteration 4: 0.0001523943 (mu = 0.00, xmax = 0.682747E-03, xnorm = 0.115273E-02, THR = 0.109329E-06)
Error went down by -11.33%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0003243773 (mu = -0.10, xmax = 0.319808E-03, xnorm = 0.608709E-03, THR = 0.109329E-06)
Error of red space iteration 6: 0.0000669388 (mu = -0.10, xmax = 0.338335E-03, xnorm = 0.577018E-03, THR = 0.109329E-06)
Error of red space iteration 7: 0.0000349776 (mu = -0.10, xmax = 0.544681E-03, xnorm = 0.941118E-03, THR = 0.109329E-06)
Error went down by 89.22%
Error of red space iteration 8: 0.0000441385 (mu = -0.10, xmax = 0.583938E-03, xnorm = 0.101698E-02, THR = 0.109329E-06)
Error of red space iteration 9: 0.0000302679 (mu = -0.10, xmax = 0.592878E-03, xnorm = 0.103563E-02, THR = 0.109329E-06)
Error of red space iteration 10: 0.0000142170 (mu = -0.10, xmax = 0.595967E-03, xnorm = 0.104235E-02, THR = 0.109329E-06)
Error went down by 67.79%
Error of red space iteration 11: 0.0000064115 (mu = -0.10, xmax = 0.597392E-03, xnorm = 0.104554E-02, THR = 0.109329E-06)
Error of red space iteration 12: 0.0000050456 (mu = -0.10, xmax = 0.597833E-03, xnorm = 0.104703E-02, THR = 0.109329E-06)
Error of red space iteration 13: 0.0000025834 (mu = -0.10, xmax = 0.598010E-03, xnorm = 0.104761E-02, THR = 0.109329E-06)
Error went down by 59.71%
Error of red space iteration 14: 0.0000012820 (mu = -0.10, xmax = 0.598200E-03, xnorm = 0.104807E-02, THR = 0.109329E-06)
Error of red space iteration 15: 0.0000007406 (mu = -0.10, xmax = 0.598287E-03, xnorm = 0.104829E-02, THR = 0.109329E-06)
Error of red space iteration 16: 0.0000004298 (mu = -0.10, xmax = 0.598337E-03, xnorm = 0.104843E-02, THR = 0.109329E-06)
Error went down by 66.48%
Error of red space iteration 17: 0.0000003611 (mu = -0.10, xmax = 0.598394E-03, xnorm = 0.104855E-02, THR = 0.109329E-06)
Error of red space iteration 18: 0.0000001879 (mu = -0.10, xmax = 0.598442E-03, xnorm = 0.104864E-02, THR = 0.109329E-06)
Error of red space iteration 19: 0.0000001315 (mu = -0.10, xmax = 0.598479E-03, xnorm = 0.104871E-02, THR = 0.109329E-06)
Error went down by 63.58%
Error of red space iteration 20: 0.0000000809 (mu = -0.10, xmax = 0.598510E-03, xnorm = 0.104877E-02, THR = 0.109329E-06)
Newton equations converged in 20 iterations!
No. of matmuls in get_density: 223
>>> CPU Time used in SCF iteration is 38 minutes 32 seconds
>>> wall Time used in SCF iteration is 1 hour 17 minutes 5 seconds
** Get Fock matrix number 72
The Coulomb energy contribution 9530.72089325021
The Exchange energy contribution -91.2084364165661
The Fock energy contribution -9439.51245683850
KS electrons/energy: 429.99995344723033 -287.59543201913721 rel.err:-0.11E-06
0.60000 (xnorm) 0.00060 0.00105 0.10 0.9271 1.0000 6 71 %%%
Trust radius based on max norm!
% Expand trust-radius by a factor 1.20000000000000 h(old), h(new):
0.600000000000000 0.720000000000000
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
72 -2817.3882241625 -0.00000020807 0.00 0.00000 0.10 1.05E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110213 sparsity: 99.953 %
Matrix AO F has nnz= 2070839 sparsity: 98.088 %
Matrix OAO D has nnz= 2110947 sparsity: 99.988 %
Matrix OAO F has nnz= 2111181 sparsity: 99.999 %
** Get new density
OAO gradnorm 1.052369761728781E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141807 au
-E(HOMO): -0.161085 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019278 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0001549849 (mu = 0.00, xmax = 0.221770E-03, xnorm = 0.356133E-03, THR = 0.105237E-06)
Error of red space iteration 2: 0.0001310794 (mu = 0.00, xmax = 0.291164E-03, xnorm = 0.480684E-03, THR = 0.105237E-06)
Error of red space iteration 3: 0.0001335411 (mu = 0.00, xmax = 0.413496E-03, xnorm = 0.688765E-03, THR = 0.105237E-06)
Error of red space iteration 4: 0.0001355892 (mu = 0.00, xmax = 0.693063E-03, xnorm = 0.117184E-02, THR = 0.105237E-06)
Error went down by -3.44%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0002375447 (mu = -0.10, xmax = 0.294286E-03, xnorm = 0.562154E-03, THR = 0.105237E-06)
Error of red space iteration 6: 0.0000586531 (mu = -0.10, xmax = 0.336406E-03, xnorm = 0.574632E-03, THR = 0.105237E-06)
Error of red space iteration 7: 0.0000274602 (mu = -0.10, xmax = 0.526509E-03, xnorm = 0.910151E-03, THR = 0.105237E-06)
Error went down by 88.44%
Error of red space iteration 8: 0.0000236658 (mu = -0.10, xmax = 0.562838E-03, xnorm = 0.980822E-03, THR = 0.105237E-06)
Error of red space iteration 9: 0.0000202366 (mu = -0.10, xmax = 0.570258E-03, xnorm = 0.996568E-03, THR = 0.105237E-06)
Error of red space iteration 10: 0.0000153032 (mu = -0.10, xmax = 0.572912E-03, xnorm = 0.100225E-02, THR = 0.105237E-06)
Error went down by 35.34%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 11: 0.0000983540 (mu = -0.20, xmax = 0.474573E-03, xnorm = 0.852410E-03, THR = 0.105237E-06)
Error of red space iteration 12: 0.0000611635 (mu = -0.20, xmax = 0.424630E-03, xnorm = 0.754829E-03, THR = 0.105237E-06)
Error of red space iteration 13: 0.0000399127 (mu = -0.20, xmax = 0.330631E-03, xnorm = 0.588984E-03, THR = 0.105237E-06)
Error went down by 59.42%
Error of red space iteration 14: 0.0000206376 (mu = -0.20, xmax = 0.300667E-03, xnorm = 0.531451E-03, THR = 0.105237E-06)
Error of red space iteration 15: 0.0000213613 (mu = -0.20, xmax = 0.295126E-03, xnorm = 0.519177E-03, THR = 0.105237E-06)
Error of red space iteration 16: 0.0000124523 (mu = -0.20, xmax = 0.293893E-03, xnorm = 0.516008E-03, THR = 0.105237E-06)
Error went down by 39.66%
Residual is not going down, increase level shift
Current level shift is -0.200000000000000
New level shift set to: -0.400000000000000
Error of red space iteration 17: 0.0000780545 (mu = -0.40, xmax = 0.219003E-03, xnorm = 0.399201E-03, THR = 0.105237E-06)
Error of red space iteration 18: 0.0000404359 (mu = -0.40, xmax = 0.186248E-03, xnorm = 0.331792E-03, THR = 0.105237E-06)
Error of red space iteration 19: 0.0000295844 (mu = -0.40, xmax = 0.153923E-03, xnorm = 0.273139E-03, THR = 0.105237E-06)
Error went down by 62.10%
Error of red space iteration 20: 0.0000239774 (mu = -0.40, xmax = 0.148868E-03, xnorm = 0.262285E-03, THR = 0.105237E-06)
Error of red space iteration 21: 0.0000116014 (mu = -0.40, xmax = 0.148268E-03, xnorm = 0.260393E-03, THR = 0.105237E-06)
Error of red space iteration 22: 0.0000029564 (mu = -0.40, xmax = 0.148141E-03, xnorm = 0.259824E-03, THR = 0.105237E-06)
Error went down by 87.67%
Error of red space iteration 23: 0.0000014176 (mu = -0.40, xmax = 0.148148E-03, xnorm = 0.259729E-03, THR = 0.105237E-06)
Error of red space iteration 24: 0.0000009840 (mu = -0.40, xmax = 0.148164E-03, xnorm = 0.259716E-03, THR = 0.105237E-06)
Error of red space iteration 25: 0.0000004040 (mu = -0.40, xmax = 0.148174E-03, xnorm = 0.259716E-03, THR = 0.105237E-06)
Error went down by 71.50%
Error of red space iteration 26: 0.0000001186 (mu = -0.40, xmax = 0.148178E-03, xnorm = 0.259717E-03, THR = 0.105237E-06)
Error of red space iteration 27: 0.0000000645 (mu = -0.40, xmax = 0.148179E-03, xnorm = 0.259718E-03, THR = 0.105237E-06)
Newton equations converged in 27 iterations!
No. of matmuls in get_density: 293
>>> CPU Time used in SCF iteration is 39 minutes 39 seconds
>>> wall Time used in SCF iteration is 1 hour 19 minutes 19 seconds
** Get Fock matrix number 73
The Coulomb energy contribution 9530.72084508011
The Exchange energy contribution -91.2084373414069
The Fock energy contribution -9439.51240773441
KS electrons/energy: 429.99995344701665 -287.59543194767059 rel.err:-0.11E-06
0.60000 (xnorm) 0.00015 0.00026 0.40 1.2809 0.9999 6 72 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
73 -2817.3882242320 -0.00000006950 0.00 0.00000 0.40 1.04E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110231 sparsity: 99.954 %
Matrix AO F has nnz= 2070793 sparsity: 98.086 %
Matrix OAO D has nnz= 2110945 sparsity: 99.987 %
Matrix OAO F has nnz= 2111179 sparsity: 99.999 %
** Get new density
OAO gradnorm 1.039392768814663E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141808 au
-E(HOMO): -0.161082 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019274 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0001534985 (mu = 0.00, xmax = 0.219561E-03, xnorm = 0.352549E-03, THR = 0.103939E-06)
Error of red space iteration 2: 0.0001300397 (mu = 0.00, xmax = 0.288183E-03, xnorm = 0.475704E-03, THR = 0.103939E-06)
Error of red space iteration 3: 0.0001337285 (mu = 0.00, xmax = 0.408499E-03, xnorm = 0.680369E-03, THR = 0.103939E-06)
Error of red space iteration 4: 0.0001437587 (mu = 0.00, xmax = 0.661695E-03, xnorm = 0.111782E-02, THR = 0.103939E-06)
Error went down by -10.55%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0002868152 (mu = -0.10, xmax = 0.296411E-03, xnorm = 0.565498E-03, THR = 0.103939E-06)
Error of red space iteration 6: 0.0000625938 (mu = -0.10, xmax = 0.325339E-03, xnorm = 0.555140E-03, THR = 0.103939E-06)
Error of red space iteration 7: 0.0000328885 (mu = -0.10, xmax = 0.519607E-03, xnorm = 0.898034E-03, THR = 0.103939E-06)
Error went down by 88.53%
Error of red space iteration 8: 0.0000407015 (mu = -0.10, xmax = 0.556217E-03, xnorm = 0.968815E-03, THR = 0.103939E-06)
Error of red space iteration 9: 0.0000291386 (mu = -0.10, xmax = 0.564512E-03, xnorm = 0.986188E-03, THR = 0.103939E-06)
Error of red space iteration 10: 0.0000132743 (mu = -0.10, xmax = 0.567365E-03, xnorm = 0.992416E-03, THR = 0.103939E-06)
Error went down by 67.39%
Error of red space iteration 11: 0.0000051014 (mu = -0.10, xmax = 0.568777E-03, xnorm = 0.995547E-03, THR = 0.103939E-06)
Error of red space iteration 12: 0.0000037516 (mu = -0.10, xmax = 0.569228E-03, xnorm = 0.997021E-03, THR = 0.103939E-06)
Error of red space iteration 13: 0.0000024204 (mu = -0.10, xmax = 0.569420E-03, xnorm = 0.997600E-03, THR = 0.103939E-06)
Error went down by 52.55%
Error of red space iteration 14: 0.0000014425 (mu = -0.10, xmax = 0.569615E-03, xnorm = 0.998047E-03, THR = 0.103939E-06)
Error of red space iteration 15: 0.0000008529 (mu = -0.10, xmax = 0.569713E-03, xnorm = 0.998285E-03, THR = 0.103939E-06)
Error of red space iteration 16: 0.0000004106 (mu = -0.10, xmax = 0.569776E-03, xnorm = 0.998445E-03, THR = 0.103939E-06)
Error went down by 71.54%
Error of red space iteration 17: 0.0000003129 (mu = -0.10, xmax = 0.569845E-03, xnorm = 0.998586E-03, THR = 0.103939E-06)
Error of red space iteration 18: 0.0000001834 (mu = -0.10, xmax = 0.569905E-03, xnorm = 0.998699E-03, THR = 0.103939E-06)
Error of red space iteration 19: 0.0000001426 (mu = -0.10, xmax = 0.569951E-03, xnorm = 0.998786E-03, THR = 0.103939E-06)
Error went down by 54.44%
Error of red space iteration 20: 0.0000000861 (mu = -0.10, xmax = 0.569989E-03, xnorm = 0.998858E-03, THR = 0.103939E-06)
Newton equations converged in 20 iterations!
No. of matmuls in get_density: 223
>>> CPU Time used in SCF iteration is 38 minutes 43 seconds
>>> wall Time used in SCF iteration is 1 hour 17 minutes 28 seconds
** Get Fock matrix number 74
The Coulomb energy contribution 9530.72034394164
The Exchange energy contribution -91.2084402207323
The Fock energy contribution -9439.51190372004
KS electrons/energy: 429.99995344614086 -287.59542991634561 rel.err:-0.11E-06
0.60000 (xnorm) 0.00057 0.00100 0.10 0.9725 1.0000 6 73 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
74 -2817.3882244300 -0.00000019795 0.00 0.00000 0.10 1.00E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110239 sparsity: 99.954 %
Matrix AO F has nnz= 2070621 sparsity: 98.077 %
Matrix OAO D has nnz= 2110947 sparsity: 99.988 %
Matrix OAO F has nnz= 2111185 sparsity: 99.999 %
** Get new density
OAO gradnorm 1.000937853042402E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141811 au
-E(HOMO): -0.161073 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019261 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0001476129 (mu = 0.00, xmax = 0.211316E-03, xnorm = 0.339285E-03, THR = 0.100094E-06)
Error of red space iteration 2: 0.0001249256 (mu = 0.00, xmax = 0.277450E-03, xnorm = 0.457943E-03, THR = 0.100094E-06)
Error of red space iteration 3: 0.0001270968 (mu = 0.00, xmax = 0.394044E-03, xnorm = 0.656278E-03, THR = 0.100094E-06)
Error of red space iteration 4: 0.0001293342 (mu = 0.00, xmax = 0.660611E-03, xnorm = 0.111686E-02, THR = 0.100094E-06)
Error went down by -3.53%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0002224296 (mu = -0.10, xmax = 0.277242E-03, xnorm = 0.529959E-03, THR = 0.100094E-06)
Error of red space iteration 6: 0.0000561025 (mu = -0.10, xmax = 0.320084E-03, xnorm = 0.546624E-03, THR = 0.100094E-06)
Error of red space iteration 7: 0.0000250111 (mu = -0.10, xmax = 0.502030E-03, xnorm = 0.867713E-03, THR = 0.100094E-06)
Error went down by 88.76%
Error of red space iteration 8: 0.0000177180 (mu = -0.10, xmax = 0.537061E-03, xnorm = 0.935924E-03, THR = 0.100094E-06)
Error of red space iteration 9: 0.0000117759 (mu = -0.10, xmax = 0.544040E-03, xnorm = 0.950773E-03, THR = 0.100094E-06)
Error of red space iteration 10: 0.0000094432 (mu = -0.10, xmax = 0.546700E-03, xnorm = 0.956405E-03, THR = 0.100094E-06)
Error went down by 46.70%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 11: 0.0000938534 (mu = -0.20, xmax = 0.452627E-03, xnorm = 0.812980E-03, THR = 0.100094E-06)
Error of red space iteration 12: 0.0000583504 (mu = -0.20, xmax = 0.404991E-03, xnorm = 0.719874E-03, THR = 0.100094E-06)
Error of red space iteration 13: 0.0000368664 (mu = -0.20, xmax = 0.315226E-03, xnorm = 0.561456E-03, THR = 0.100094E-06)
Error went down by 60.72%
Error of red space iteration 14: 0.0000180115 (mu = -0.20, xmax = 0.286633E-03, xnorm = 0.506557E-03, THR = 0.100094E-06)
Error of red space iteration 15: 0.0000154905 (mu = -0.20, xmax = 0.281298E-03, xnorm = 0.494726E-03, THR = 0.100094E-06)
Error of red space iteration 16: 0.0000108176 (mu = -0.20, xmax = 0.280109E-03, xnorm = 0.491680E-03, THR = 0.100094E-06)
Error went down by 39.94%
Residual is not going down, increase level shift
Current level shift is -0.200000000000000
New level shift set to: -0.400000000000000
Error of red space iteration 17: 0.0000744209 (mu = -0.40, xmax = 0.208742E-03, xnorm = 0.380379E-03, THR = 0.100094E-06)
Error of red space iteration 18: 0.0000384207 (mu = -0.40, xmax = 0.177547E-03, xnorm = 0.316185E-03, THR = 0.100094E-06)
Error of red space iteration 19: 0.0000296208 (mu = -0.40, xmax = 0.146701E-03, xnorm = 0.260262E-03, THR = 0.100094E-06)
Error went down by 60.20%
Error of red space iteration 20: 0.0000224709 (mu = -0.40, xmax = 0.141928E-03, xnorm = 0.249965E-03, THR = 0.100094E-06)
Error of red space iteration 21: 0.0000109267 (mu = -0.40, xmax = 0.141329E-03, xnorm = 0.248133E-03, THR = 0.100094E-06)
Error of red space iteration 22: 0.0000022010 (mu = -0.40, xmax = 0.141213E-03, xnorm = 0.247589E-03, THR = 0.100094E-06)
Error went down by 90.21%
Error of red space iteration 23: 0.0000007519 (mu = -0.40, xmax = 0.141219E-03, xnorm = 0.247499E-03, THR = 0.100094E-06)
Error of red space iteration 24: 0.0000005017 (mu = -0.40, xmax = 0.141235E-03, xnorm = 0.247487E-03, THR = 0.100094E-06)
Error of red space iteration 25: 0.0000003488 (mu = -0.40, xmax = 0.141244E-03, xnorm = 0.247487E-03, THR = 0.100094E-06)
Error went down by 53.60%
Error of red space iteration 26: 0.0000001510 (mu = -0.40, xmax = 0.141245E-03, xnorm = 0.247488E-03, THR = 0.100094E-06)
Error of red space iteration 27: 0.0000000504 (mu = -0.40, xmax = 0.141246E-03, xnorm = 0.247488E-03, THR = 0.100094E-06)
Newton equations converged in 27 iterations!
No. of matmuls in get_density: 293
>>> CPU Time used in SCF iteration is 39 minutes 41 seconds
>>> wall Time used in SCF iteration is 1 hour 19 minutes 25 seconds
** Get Fock matrix number 75
The Coulomb energy contribution 9530.72024041389
The Exchange energy contribution -91.2084415342389
The Fock energy contribution -9439.51179888174
KS electrons/energy: 429.99995344594856 -287.59543109155271 rel.err:-0.11E-06
0.60000 (xnorm) 0.00014 0.00025 0.40 1.0310 1.0000 6 74 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
75 -2817.3882244807 -0.00000005077 0.00 0.00000 0.40 9.90E-05 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110223 sparsity: 99.953 %
Matrix AO F has nnz= 2070599 sparsity: 98.076 %
Matrix OAO D has nnz= 2110927 sparsity: 99.987 %
Matrix OAO F has nnz= 2111185 sparsity: 99.999 %
** Get new density
OAO gradnorm 9.903078249247191E-005
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141812 au
-E(HOMO): -0.161070 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019257 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0001464140 (mu = 0.00, xmax = 0.209314E-03, xnorm = 0.336059E-03, THR = 0.990308E-07)
Error of red space iteration 2: 0.0001241226 (mu = 0.00, xmax = 0.274649E-03, xnorm = 0.453320E-03, THR = 0.990308E-07)
Error of red space iteration 3: 0.0001281929 (mu = 0.00, xmax = 0.388591E-03, xnorm = 0.647120E-03, THR = 0.990308E-07)
Error of red space iteration 4: 0.0001390980 (mu = 0.00, xmax = 0.618464E-03, xnorm = 0.104416E-02, THR = 0.990308E-07)
Error went down by -12.06%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0002948251 (mu = -0.10, xmax = 0.283976E-03, xnorm = 0.541361E-03, THR = 0.990308E-07)
Error of red space iteration 6: 0.0000616015 (mu = -0.10, xmax = 0.305936E-03, xnorm = 0.521670E-03, THR = 0.990308E-07)
Error of red space iteration 7: 0.0000313793 (mu = -0.10, xmax = 0.494790E-03, xnorm = 0.854923E-03, THR = 0.990308E-07)
Error went down by 89.36%
Error of red space iteration 8: 0.0000390369 (mu = -0.10, xmax = 0.530702E-03, xnorm = 0.924247E-03, THR = 0.990308E-07)
Error of red space iteration 9: 0.0000280957 (mu = -0.10, xmax = 0.538741E-03, xnorm = 0.941039E-03, THR = 0.990308E-07)
Error of red space iteration 10: 0.0000126065 (mu = -0.10, xmax = 0.541500E-03, xnorm = 0.947058E-03, THR = 0.990308E-07)
Error went down by 67.71%
Error of red space iteration 11: 0.0000046134 (mu = -0.10, xmax = 0.542812E-03, xnorm = 0.949992E-03, THR = 0.990308E-07)
Error of red space iteration 12: 0.0000029969 (mu = -0.10, xmax = 0.543184E-03, xnorm = 0.951313E-03, THR = 0.990308E-07)
Error of red space iteration 13: 0.0000021956 (mu = -0.10, xmax = 0.543336E-03, xnorm = 0.951805E-03, THR = 0.990308E-07)
Error went down by 52.41%
Error of red space iteration 14: 0.0000014626 (mu = -0.10, xmax = 0.543481E-03, xnorm = 0.952157E-03, THR = 0.990308E-07)
Error of red space iteration 15: 0.0000008120 (mu = -0.10, xmax = 0.543546E-03, xnorm = 0.952332E-03, THR = 0.990308E-07)
Error of red space iteration 16: 0.0000003223 (mu = -0.10, xmax = 0.543585E-03, xnorm = 0.952446E-03, THR = 0.990308E-07)
Error went down by 77.96%
Error of red space iteration 17: 0.0000002480 (mu = -0.10, xmax = 0.543633E-03, xnorm = 0.952549E-03, THR = 0.990308E-07)
Error of red space iteration 18: 0.0000001771 (mu = -0.10, xmax = 0.543673E-03, xnorm = 0.952626E-03, THR = 0.990308E-07)
Error of red space iteration 19: 0.0000001401 (mu = -0.10, xmax = 0.543702E-03, xnorm = 0.952681E-03, THR = 0.990308E-07)
Error went down by 43.53%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 20: 0.0000941031 (mu = -0.20, xmax = 0.449675E-03, xnorm = 0.808715E-03, THR = 0.990308E-07)
Error of red space iteration 21: 0.0000590275 (mu = -0.20, xmax = 0.402530E-03, xnorm = 0.716128E-03, THR = 0.990308E-07)
Error of red space iteration 22: 0.0000434108 (mu = -0.20, xmax = 0.313455E-03, xnorm = 0.558445E-03, THR = 0.990308E-07)
Error went down by 53.87%
Error of red space iteration 23: 0.0000307720 (mu = -0.20, xmax = 0.284418E-03, xnorm = 0.502714E-03, THR = 0.990308E-07)
Error of red space iteration 24: 0.0000293902 (mu = -0.20, xmax = 0.278930E-03, xnorm = 0.490765E-03, THR = 0.990308E-07)
Error of red space iteration 25: 0.0000103915 (mu = -0.20, xmax = 0.277465E-03, xnorm = 0.487125E-03, THR = 0.990308E-07)
Error went down by 66.23%
Error of red space iteration 26: 0.0000034968 (mu = -0.20, xmax = 0.277098E-03, xnorm = 0.486001E-03, THR = 0.990308E-07)
Error of red space iteration 27: 0.0000017516 (mu = -0.20, xmax = 0.277065E-03, xnorm = 0.485683E-03, THR = 0.990308E-07)
Error of red space iteration 28: 0.0000011763 (mu = -0.20, xmax = 0.277078E-03, xnorm = 0.485575E-03, THR = 0.990308E-07)
Error went down by 66.36%
Error of red space iteration 29: 0.0000007949 (mu = -0.20, xmax = 0.277086E-03, xnorm = 0.485546E-03, THR = 0.990308E-07)
Error of red space iteration 30: 0.0000004269 (mu = -0.20, xmax = 0.277091E-03, xnorm = 0.485538E-03, THR = 0.990308E-07)
Error of red space iteration 31: 0.0000001446 (mu = -0.20, xmax = 0.277094E-03, xnorm = 0.485536E-03, THR = 0.990308E-07)
Error went down by 81.81%
Error of red space iteration 32: 0.0000000557 (mu = -0.20, xmax = 0.277096E-03, xnorm = 0.485535E-03, THR = 0.990308E-07)
Newton equations converged in 32 iterations!
No. of matmuls in get_density: 343
>>> CPU Time used in SCF iteration is 40 minutes 28 seconds
>>> wall Time used in SCF iteration is 1 hour 20 minutes 58 seconds
** Get Fock matrix number 76
The Coulomb energy contribution 9530.71999932985
The Exchange energy contribution -91.2084428756767
The Fock energy contribution -9439.51155645677
KS electrons/energy: 429.99995344557021 -287.59542995215588 rel.err:-0.11E-06
0.60000 (xnorm) 0.00028 0.00049 0.20 0.9358 1.0000 6 75 %%%
Trust radius based on max norm!
% Expand trust-radius by a factor 1.20000000000000 h(old), h(new):
0.600000000000000 0.720000000000000
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
76 -2817.3882245698 -0.00000008910 0.00 0.00000 0.20 9.72E-05 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110225 sparsity: 99.953 %
Matrix AO F has nnz= 2070537 sparsity: 98.074 %
Matrix OAO D has nnz= 2110927 sparsity: 99.987 %
Matrix OAO F has nnz= 2111185 sparsity: 99.999 %
** Get new density
OAO gradnorm 9.715493307324754E-005
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141814 au
-E(HOMO): -0.161065 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019250 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0001435407 (mu = 0.00, xmax = 0.205318E-03, xnorm = 0.329651E-03, THR = 0.971549E-07)
Error of red space iteration 2: 0.0001216000 (mu = 0.00, xmax = 0.269479E-03, xnorm = 0.444788E-03, THR = 0.971549E-07)
Error of red space iteration 3: 0.0001251203 (mu = 0.00, xmax = 0.381667E-03, xnorm = 0.635606E-03, THR = 0.971549E-07)
Error of red space iteration 4: 0.0001339994 (mu = 0.00, xmax = 0.615956E-03, xnorm = 0.104032E-02, THR = 0.971549E-07)
Error went down by -10.20%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0002677619 (mu = -0.10, xmax = 0.273960E-03, xnorm = 0.522880E-03, THR = 0.971549E-07)
Error of red space iteration 6: 0.0000594226 (mu = -0.10, xmax = 0.302630E-03, xnorm = 0.516220E-03, THR = 0.971549E-07)
Error of red space iteration 7: 0.0000319683 (mu = -0.10, xmax = 0.486145E-03, xnorm = 0.840041E-03, THR = 0.971549E-07)
Error went down by 88.06%
Error of red space iteration 8: 0.0000426131 (mu = -0.10, xmax = 0.520629E-03, xnorm = 0.906711E-03, THR = 0.971549E-07)
Error of red space iteration 9: 0.0000282954 (mu = -0.10, xmax = 0.528414E-03, xnorm = 0.922932E-03, THR = 0.971549E-07)
Error of red space iteration 10: 0.0000110938 (mu = -0.10, xmax = 0.531186E-03, xnorm = 0.928999E-03, THR = 0.971549E-07)
Error went down by 73.97%
Error of red space iteration 11: 0.0000039475 (mu = -0.10, xmax = 0.532499E-03, xnorm = 0.931938E-03, THR = 0.971549E-07)
Error of red space iteration 12: 0.0000021557 (mu = -0.10, xmax = 0.532869E-03, xnorm = 0.933251E-03, THR = 0.971549E-07)
Error of red space iteration 13: 0.0000014837 (mu = -0.10, xmax = 0.533034E-03, xnorm = 0.933754E-03, THR = 0.971549E-07)
Error went down by 62.41%
Error of red space iteration 14: 0.0000010204 (mu = -0.10, xmax = 0.533182E-03, xnorm = 0.934106E-03, THR = 0.971549E-07)
Error of red space iteration 15: 0.0000008267 (mu = -0.10, xmax = 0.533246E-03, xnorm = 0.934284E-03, THR = 0.971549E-07)
Error of red space iteration 16: 0.0000004490 (mu = -0.10, xmax = 0.533285E-03, xnorm = 0.934388E-03, THR = 0.971549E-07)
Error went down by 56.00%
Error of red space iteration 17: 0.0000002819 (mu = -0.10, xmax = 0.533335E-03, xnorm = 0.934491E-03, THR = 0.971549E-07)
Error of red space iteration 18: 0.0000001704 (mu = -0.10, xmax = 0.533377E-03, xnorm = 0.934572E-03, THR = 0.971549E-07)
Error of red space iteration 19: 0.0000001346 (mu = -0.10, xmax = 0.533409E-03, xnorm = 0.934634E-03, THR = 0.971549E-07)
Error went down by 52.26%
Error of red space iteration 20: 0.0000000627 (mu = -0.10, xmax = 0.533436E-03, xnorm = 0.934686E-03, THR = 0.971549E-07)
Newton equations converged in 20 iterations!
No. of matmuls in get_density: 223
>>> CPU Time used in SCF iteration is 38 minutes 33 seconds
>>> wall Time used in SCF iteration is 1 hour 17 minutes 7 seconds
** Get Fock matrix number 77
The Coulomb energy contribution 9530.71956143783
The Exchange energy contribution -91.2084463989335
The Fock energy contribution -9439.51111503542
KS electrons/energy: 429.99995344493198 -287.59543047160196 rel.err:-0.11E-06
0.60000 (xnorm) 0.00053 0.00093 0.10 1.0142 1.0000 6 76 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
77 -2817.3882247505 -0.00000018068 0.00 0.00000 0.10 9.37E-05 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110231 sparsity: 99.954 %
Matrix AO F has nnz= 2070391 sparsity: 98.067 %
Matrix OAO D has nnz= 2110941 sparsity: 99.987 %
Matrix OAO F has nnz= 2111185 sparsity: 99.999 %
** Get new density
OAO gradnorm 9.365814666160642E-005
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141818 au
-E(HOMO): -0.161056 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019238 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0001381851 (mu = 0.00, xmax = 0.197699E-03, xnorm = 0.317424E-03, THR = 0.936581E-07)
Error of red space iteration 2: 0.0001169832 (mu = 0.00, xmax = 0.259517E-03, xnorm = 0.428352E-03, THR = 0.936581E-07)
Error of red space iteration 3: 0.0001195824 (mu = 0.00, xmax = 0.367671E-03, xnorm = 0.612309E-03, THR = 0.936581E-07)
Error of red space iteration 4: 0.0001237812 (mu = 0.00, xmax = 0.605770E-03, xnorm = 0.102364E-02, THR = 0.936581E-07)
Error went down by -5.81%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0002265901 (mu = -0.10, xmax = 0.258735E-03, xnorm = 0.494476E-03, THR = 0.936581E-07)
Error of red space iteration 6: 0.0000547697 (mu = -0.10, xmax = 0.294902E-03, xnorm = 0.503306E-03, THR = 0.936581E-07)
Error of red space iteration 7: 0.0000284674 (mu = -0.10, xmax = 0.469167E-03, xnorm = 0.810765E-03, THR = 0.936581E-07)
Error went down by 87.44%
Error of red space iteration 8: 0.0000360013 (mu = -0.10, xmax = 0.502212E-03, xnorm = 0.874949E-03, THR = 0.936581E-07)
Error of red space iteration 9: 0.0000269586 (mu = -0.10, xmax = 0.509009E-03, xnorm = 0.889153E-03, THR = 0.936581E-07)
Error of red space iteration 10: 0.0000107636 (mu = -0.10, xmax = 0.511578E-03, xnorm = 0.894751E-03, THR = 0.936581E-07)
Error went down by 70.10%
Error of red space iteration 11: 0.0000039610 (mu = -0.10, xmax = 0.512775E-03, xnorm = 0.897450E-03, THR = 0.936581E-07)
Error of red space iteration 12: 0.0000027041 (mu = -0.10, xmax = 0.513147E-03, xnorm = 0.898732E-03, THR = 0.936581E-07)
Error of red space iteration 13: 0.0000023348 (mu = -0.10, xmax = 0.513328E-03, xnorm = 0.899238E-03, THR = 0.936581E-07)
Error went down by 41.05%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 14: 0.0000887453 (mu = -0.20, xmax = 0.424622E-03, xnorm = 0.763503E-03, THR = 0.936581E-07)
Error of red space iteration 15: 0.0000556555 (mu = -0.20, xmax = 0.380176E-03, xnorm = 0.676260E-03, THR = 0.936581E-07)
Error of red space iteration 16: 0.0000407876 (mu = -0.20, xmax = 0.296152E-03, xnorm = 0.527597E-03, THR = 0.936581E-07)
Error went down by 54.04%
Error of red space iteration 17: 0.0000289521 (mu = -0.20, xmax = 0.268672E-03, xnorm = 0.474879E-03, THR = 0.936581E-07)
Error of red space iteration 18: 0.0000279881 (mu = -0.20, xmax = 0.263509E-03, xnorm = 0.463639E-03, THR = 0.936581E-07)
Error of red space iteration 19: 0.0000096213 (mu = -0.20, xmax = 0.262145E-03, xnorm = 0.460244E-03, THR = 0.936581E-07)
Error went down by 66.77%
Error of red space iteration 20: 0.0000032362 (mu = -0.20, xmax = 0.261801E-03, xnorm = 0.459185E-03, THR = 0.936581E-07)
Error of red space iteration 21: 0.0000017305 (mu = -0.20, xmax = 0.261770E-03, xnorm = 0.458881E-03, THR = 0.936581E-07)
Error of red space iteration 22: 0.0000011949 (mu = -0.20, xmax = 0.261781E-03, xnorm = 0.458774E-03, THR = 0.936581E-07)
Error went down by 63.08%
Error of red space iteration 23: 0.0000007636 (mu = -0.20, xmax = 0.261787E-03, xnorm = 0.458743E-03, THR = 0.936581E-07)
Error of red space iteration 24: 0.0000003863 (mu = -0.20, xmax = 0.261790E-03, xnorm = 0.458733E-03, THR = 0.936581E-07)
Error of red space iteration 25: 0.0000001331 (mu = -0.20, xmax = 0.261793E-03, xnorm = 0.458729E-03, THR = 0.936581E-07)
Error went down by 82.56%
Error of red space iteration 26: 0.0000000562 (mu = -0.20, xmax = 0.261794E-03, xnorm = 0.458727E-03, THR = 0.936581E-07)
Newton equations converged in 26 iterations!
No. of matmuls in get_density: 283
>>> CPU Time used in SCF iteration is 39 minutes 33 seconds
>>> wall Time used in SCF iteration is 1 hour 19 minutes 7 seconds
** Get Fock matrix number 78
The Coulomb energy contribution 9530.71935161024
The Exchange energy contribution -91.2084470795675
The Fock energy contribution -9439.51090453762
KS electrons/energy: 429.99995344451963 -287.59542805247128 rel.err:-0.11E-06
0.60000 (xnorm) 0.00026 0.00046 0.20 1.0039 1.0000 6 77 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
78 -2817.3882248359 -0.00000008533 0.00 0.00000 0.20 9.18E-05 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110281 sparsity: 99.956 %
Matrix AO F has nnz= 2070309 sparsity: 98.063 %
Matrix OAO D has nnz= 2110919 sparsity: 99.986 %
Matrix OAO F has nnz= 2111183 sparsity: 99.999 %
** Get new density
OAO gradnorm 9.180310933003490E-005
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141819 au
-E(HOMO): -0.161051 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019232 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0001356433 (mu = 0.00, xmax = 0.194028E-03, xnorm = 0.311515E-03, THR = 0.918031E-07)
Error of red space iteration 2: 0.0001149231 (mu = 0.00, xmax = 0.254660E-03, xnorm = 0.420308E-03, THR = 0.918031E-07)
Error of red space iteration 3: 0.0001181555 (mu = 0.00, xmax = 0.360330E-03, xnorm = 0.600030E-03, THR = 0.918031E-07)
Error of red space iteration 4: 0.0001260344 (mu = 0.00, xmax = 0.580897E-03, xnorm = 0.981005E-03, THR = 0.918031E-07)
Error went down by -9.67%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0002494431 (mu = -0.10, xmax = 0.255665E-03, xnorm = 0.488274E-03, THR = 0.918031E-07)
Error of red space iteration 6: 0.0000567520 (mu = -0.10, xmax = 0.284994E-03, xnorm = 0.486041E-03, THR = 0.918031E-07)
Error of red space iteration 7: 0.0000320135 (mu = -0.10, xmax = 0.459673E-03, xnorm = 0.794217E-03, THR = 0.918031E-07)
Error went down by 87.17%
Error of red space iteration 8: 0.0000456988 (mu = -0.10, xmax = 0.492255E-03, xnorm = 0.857229E-03, THR = 0.918031E-07)
Error of red space iteration 9: 0.0000267050 (mu = -0.10, xmax = 0.499735E-03, xnorm = 0.872737E-03, THR = 0.918031E-07)
Error of red space iteration 10: 0.0000093981 (mu = -0.10, xmax = 0.502471E-03, xnorm = 0.878740E-03, THR = 0.918031E-07)
Error went down by 79.43%
Error of red space iteration 11: 0.0000036312 (mu = -0.10, xmax = 0.503674E-03, xnorm = 0.881466E-03, THR = 0.918031E-07)
Error of red space iteration 12: 0.0000023294 (mu = -0.10, xmax = 0.503973E-03, xnorm = 0.882621E-03, THR = 0.918031E-07)
Error of red space iteration 13: 0.0000018679 (mu = -0.10, xmax = 0.504100E-03, xnorm = 0.883038E-03, THR = 0.918031E-07)
Error went down by 48.56%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 14: 0.0000871876 (mu = -0.20, xmax = 0.416963E-03, xnorm = 0.749695E-03, THR = 0.918031E-07)
Error of red space iteration 15: 0.0000546993 (mu = -0.20, xmax = 0.373276E-03, xnorm = 0.663951E-03, THR = 0.918031E-07)
Error of red space iteration 16: 0.0000403694 (mu = -0.20, xmax = 0.290717E-03, xnorm = 0.517887E-03, THR = 0.918031E-07)
Error went down by 53.70%
Error of red space iteration 17: 0.0000290375 (mu = -0.20, xmax = 0.263720E-03, xnorm = 0.466106E-03, THR = 0.918031E-07)
Error of red space iteration 18: 0.0000277635 (mu = -0.20, xmax = 0.258651E-03, xnorm = 0.455077E-03, THR = 0.918031E-07)
Error of red space iteration 19: 0.0000093361 (mu = -0.20, xmax = 0.257293E-03, xnorm = 0.451700E-03, THR = 0.918031E-07)
Error went down by 67.85%
Error of red space iteration 20: 0.0000031281 (mu = -0.20, xmax = 0.256953E-03, xnorm = 0.450653E-03, THR = 0.918031E-07)
Error of red space iteration 21: 0.0000016437 (mu = -0.20, xmax = 0.256922E-03, xnorm = 0.450353E-03, THR = 0.918031E-07)
Error of red space iteration 22: 0.0000011171 (mu = -0.20, xmax = 0.256933E-03, xnorm = 0.450248E-03, THR = 0.918031E-07)
Error went down by 64.29%
Error of red space iteration 23: 0.0000007345 (mu = -0.20, xmax = 0.256939E-03, xnorm = 0.450217E-03, THR = 0.918031E-07)
Error of red space iteration 24: 0.0000003911 (mu = -0.20, xmax = 0.256942E-03, xnorm = 0.450208E-03, THR = 0.918031E-07)
Error of red space iteration 25: 0.0000001353 (mu = -0.20, xmax = 0.256945E-03, xnorm = 0.450204E-03, THR = 0.918031E-07)
Error went down by 81.58%
Error of red space iteration 26: 0.0000000532 (mu = -0.20, xmax = 0.256946E-03, xnorm = 0.450203E-03, THR = 0.918031E-07)
Newton equations converged in 26 iterations!
No. of matmuls in get_density: 283
>>> CPU Time used in SCF iteration is 39 minutes 37 seconds
>>> wall Time used in SCF iteration is 1 hour 19 minutes 17 seconds
** Get Fock matrix number 79
The Coulomb energy contribution 9530.71915867104
The Exchange energy contribution -91.2084493240565
The Fock energy contribution -9439.51070934534
KS electrons/energy: 429.99995344413537 -287.59542995037100 rel.err:-0.11E-06
0.60000 (xnorm) 0.00026 0.00045 0.20 0.9029 1.0000 6 78 %%%
Trust radius based on max norm!
% Expand trust-radius by a factor 1.20000000000000 h(old), h(new):
0.600000000000000 0.720000000000000
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
79 -2817.3882249098 -0.00000007390 0.00 0.00000 0.20 9.01E-05 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110269 sparsity: 99.955 %
Matrix AO F has nnz= 2070181 sparsity: 98.057 %
Matrix OAO D has nnz= 2110897 sparsity: 99.985 %
Matrix OAO F has nnz= 2111183 sparsity: 99.999 %
** Get new density
OAO gradnorm 9.008781478859306E-005
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141821 au
-E(HOMO): -0.161047 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019226 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0001331306 (mu = 0.00, xmax = 0.190429E-03, xnorm = 0.305731E-03, THR = 0.900878E-07)
Error of red space iteration 2: 0.0001127889 (mu = 0.00, xmax = 0.249918E-03, xnorm = 0.412469E-03, THR = 0.900878E-07)
Error of red space iteration 3: 0.0001159154 (mu = 0.00, xmax = 0.353556E-03, xnorm = 0.588727E-03, THR = 0.900878E-07)
Error of red space iteration 4: 0.0001233366 (mu = 0.00, xmax = 0.570266E-03, xnorm = 0.963023E-03, THR = 0.900878E-07)
Error went down by -9.35%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0002420969 (mu = -0.10, xmax = 0.248636E-03, xnorm = 0.475086E-03, THR = 0.900878E-07)
Error of red space iteration 6: 0.0000558896 (mu = -0.10, xmax = 0.279399E-03, xnorm = 0.476464E-03, THR = 0.900878E-07)
Error of red space iteration 7: 0.0000322716 (mu = -0.10, xmax = 0.451352E-03, xnorm = 0.779798E-03, THR = 0.900878E-07)
Error went down by 86.67%
Error of red space iteration 8: 0.0000474953 (mu = -0.10, xmax = 0.483299E-03, xnorm = 0.841590E-03, THR = 0.900878E-07)
Error of red space iteration 9: 0.0000259320 (mu = -0.10, xmax = 0.490668E-03, xnorm = 0.856836E-03, THR = 0.900878E-07)
Error of red space iteration 10: 0.0000086669 (mu = -0.10, xmax = 0.493414E-03, xnorm = 0.862867E-03, THR = 0.900878E-07)
Error went down by 81.75%
Error of red space iteration 11: 0.0000035036 (mu = -0.10, xmax = 0.494571E-03, xnorm = 0.865503E-03, THR = 0.900878E-07)
Error of red space iteration 12: 0.0000023006 (mu = -0.10, xmax = 0.494837E-03, xnorm = 0.866590E-03, THR = 0.900878E-07)
Error of red space iteration 13: 0.0000018527 (mu = -0.10, xmax = 0.494949E-03, xnorm = 0.866975E-03, THR = 0.900878E-07)
Error went down by 47.12%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 14: 0.0000856127 (mu = -0.20, xmax = 0.409387E-03, xnorm = 0.736043E-03, THR = 0.900878E-07)
Error of red space iteration 15: 0.0000537114 (mu = -0.20, xmax = 0.366464E-03, xnorm = 0.651809E-03, THR = 0.900878E-07)
Error of red space iteration 16: 0.0000396790 (mu = -0.20, xmax = 0.285352E-03, xnorm = 0.508313E-03, THR = 0.900878E-07)
Error went down by 53.65%
Error of red space iteration 17: 0.0000286230 (mu = -0.20, xmax = 0.258854E-03, xnorm = 0.457492E-03, THR = 0.900878E-07)
Error of red space iteration 18: 0.0000273105 (mu = -0.20, xmax = 0.253880E-03, xnorm = 0.446670E-03, THR = 0.900878E-07)
Error of red space iteration 19: 0.0000091407 (mu = -0.20, xmax = 0.252543E-03, xnorm = 0.443348E-03, THR = 0.900878E-07)
Error went down by 68.07%
Error of red space iteration 20: 0.0000030621 (mu = -0.20, xmax = 0.252209E-03, xnorm = 0.442319E-03, THR = 0.900878E-07)
Error of red space iteration 21: 0.0000015980 (mu = -0.20, xmax = 0.252180E-03, xnorm = 0.442025E-03, THR = 0.900878E-07)
Error of red space iteration 22: 0.0000010790 (mu = -0.20, xmax = 0.252191E-03, xnorm = 0.441923E-03, THR = 0.900878E-07)
Error went down by 64.76%
Error of red space iteration 23: 0.0000007173 (mu = -0.20, xmax = 0.252198E-03, xnorm = 0.441894E-03, THR = 0.900878E-07)
Error of red space iteration 24: 0.0000003908 (mu = -0.20, xmax = 0.252201E-03, xnorm = 0.441886E-03, THR = 0.900878E-07)
Error of red space iteration 25: 0.0000001359 (mu = -0.20, xmax = 0.252204E-03, xnorm = 0.441883E-03, THR = 0.900878E-07)
Error went down by 81.05%
Error of red space iteration 26: 0.0000000534 (mu = -0.20, xmax = 0.252206E-03, xnorm = 0.441882E-03, THR = 0.900878E-07)
Newton equations converged in 26 iterations!
No. of matmuls in get_density: 283
>>> CPU Time used in SCF iteration is 39 minutes 40 seconds
>>> wall Time used in SCF iteration is 1 hour 19 minutes 23 seconds
** Get Fock matrix number 80
The Coulomb energy contribution 9530.71892782021
The Exchange energy contribution -91.2084499828601
The Fock energy contribution -9439.51047783395
KS electrons/energy: 429.99995344384661 -287.59542758190639 rel.err:-0.11E-06
0.60000 (xnorm) 0.00025 0.00044 0.20 1.1705 1.0000 6 79 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
80 -2817.3882250020 -0.00000009229 0.00 0.00000 0.20 8.84E-05 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110239 sparsity: 99.954 %
Matrix AO F has nnz= 2070145 sparsity: 98.055 %
Matrix OAO D has nnz= 2110899 sparsity: 99.985 %
Matrix OAO F has nnz= 2111179 sparsity: 99.999 %
** Get new density
OAO gradnorm 8.842687753688112E-005
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141823 au
-E(HOMO): -0.161042 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019220 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0001306692 (mu = 0.00, xmax = 0.186884E-03, xnorm = 0.300046E-03, THR = 0.884269E-07)
Error of red space iteration 2: 0.0001106972 (mu = 0.00, xmax = 0.245246E-03, xnorm = 0.404775E-03, THR = 0.884269E-07)
Error of red space iteration 3: 0.0001137982 (mu = 0.00, xmax = 0.346969E-03, xnorm = 0.577785E-03, THR = 0.884269E-07)
Error of red space iteration 4: 0.0001212481 (mu = 0.00, xmax = 0.559439E-03, xnorm = 0.944778E-03, THR = 0.884269E-07)
Error went down by -9.53%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0002391846 (mu = -0.10, xmax = 0.244898E-03, xnorm = 0.467866E-03, THR = 0.884269E-07)
Error of red space iteration 6: 0.0000547419 (mu = -0.10, xmax = 0.274272E-03, xnorm = 0.467751E-03, THR = 0.884269E-07)
Error of red space iteration 7: 0.0000311159 (mu = -0.10, xmax = 0.442856E-03, xnorm = 0.765166E-03, THR = 0.884269E-07)
Error went down by 86.99%
Error of red space iteration 8: 0.0000450394 (mu = -0.10, xmax = 0.474280E-03, xnorm = 0.825939E-03, THR = 0.884269E-07)
Error of red space iteration 9: 0.0000256102 (mu = -0.10, xmax = 0.481476E-03, xnorm = 0.840842E-03, THR = 0.884269E-07)
Error of red space iteration 10: 0.0000087857 (mu = -0.10, xmax = 0.484136E-03, xnorm = 0.846677E-03, THR = 0.884269E-07)
Error went down by 80.49%
Error of red space iteration 11: 0.0000034448 (mu = -0.10, xmax = 0.485282E-03, xnorm = 0.849277E-03, THR = 0.884269E-07)
Error of red space iteration 12: 0.0000021843 (mu = -0.10, xmax = 0.485562E-03, xnorm = 0.850373E-03, THR = 0.884269E-07)
Error of red space iteration 13: 0.0000017345 (mu = -0.10, xmax = 0.485684E-03, xnorm = 0.850773E-03, THR = 0.884269E-07)
Error went down by 49.65%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 14: 0.0000840011 (mu = -0.20, xmax = 0.401729E-03, xnorm = 0.722299E-03, THR = 0.884269E-07)
Error of red space iteration 15: 0.0000527006 (mu = -0.20, xmax = 0.359630E-03, xnorm = 0.639674E-03, THR = 0.884269E-07)
Error of red space iteration 16: 0.0000389072 (mu = -0.20, xmax = 0.280068E-03, xnorm = 0.498912E-03, THR = 0.884269E-07)
Error went down by 53.68%
Error of red space iteration 17: 0.0000280069 (mu = -0.20, xmax = 0.254054E-03, xnorm = 0.449020E-03, THR = 0.884269E-07)
Error of red space iteration 18: 0.0000267612 (mu = -0.20, xmax = 0.249168E-03, xnorm = 0.438392E-03, THR = 0.884269E-07)
Error of red space iteration 19: 0.0000089817 (mu = -0.20, xmax = 0.247856E-03, xnorm = 0.435135E-03, THR = 0.884269E-07)
Error went down by 67.93%
Error of red space iteration 20: 0.0000030025 (mu = -0.20, xmax = 0.247528E-03, xnorm = 0.434125E-03, THR = 0.884269E-07)
Error of red space iteration 21: 0.0000015675 (mu = -0.20, xmax = 0.247497E-03, xnorm = 0.433835E-03, THR = 0.884269E-07)
Error of red space iteration 22: 0.0000010599 (mu = -0.20, xmax = 0.247506E-03, xnorm = 0.433732E-03, THR = 0.884269E-07)
Error went down by 64.70%
Error of red space iteration 23: 0.0000007023 (mu = -0.20, xmax = 0.247511E-03, xnorm = 0.433700E-03, THR = 0.884269E-07)
Error of red space iteration 24: 0.0000003793 (mu = -0.20, xmax = 0.247513E-03, xnorm = 0.433690E-03, THR = 0.884269E-07)
Error of red space iteration 25: 0.0000001316 (mu = -0.20, xmax = 0.247515E-03, xnorm = 0.433685E-03, THR = 0.884269E-07)
Error went down by 81.26%
Error of red space iteration 26: 0.0000000514 (mu = -0.20, xmax = 0.247515E-03, xnorm = 0.433682E-03, THR = 0.884269E-07)
Newton equations converged in 26 iterations!
No. of matmuls in get_density: 283
>>> CPU Time used in SCF iteration is 39 minutes 24 seconds
>>> wall Time used in SCF iteration is 1 hour 18 minutes 49 seconds
** Get Fock matrix number 81
The Coulomb energy contribution 9530.71875449198
The Exchange energy contribution -91.2084516269126
The Fock energy contribution -9439.51030287487
KS electrons/energy: 429.99995344355585 -287.59542809050185 rel.err:-0.11E-06
0.60000 (xnorm) 0.00025 0.00043 0.20 0.8490 1.0000 6 80 %%%
Trust radius based on max norm!
% Expand trust-radius by a factor 1.20000000000000 h(old), h(new):
0.600000000000000 0.720000000000000
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
81 -2817.3882250665 -0.00000006448 0.00 0.00000 0.20 8.68E-05 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110235 sparsity: 99.954 %
Matrix AO F has nnz= 2070043 sparsity: 98.050 %
Matrix OAO D has nnz= 2110919 sparsity: 99.986 %
Matrix OAO F has nnz= 2111181 sparsity: 99.999 %
** Get new density
OAO gradnorm 8.676083340467188E-005
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141824 au
-E(HOMO): -0.161038 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019214 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0001282290 (mu = 0.00, xmax = 0.183430E-03, xnorm = 0.294493E-03, THR = 0.867608E-07)
Error of red space iteration 2: 0.0001086461 (mu = 0.00, xmax = 0.240753E-03, xnorm = 0.397346E-03, THR = 0.867608E-07)
Error of red space iteration 3: 0.0001117556 (mu = 0.00, xmax = 0.340586E-03, xnorm = 0.567131E-03, THR = 0.867608E-07)
Error of red space iteration 4: 0.0001192883 (mu = 0.00, xmax = 0.547906E-03, xnorm = 0.925217E-03, THR = 0.867608E-07)
Error went down by -9.80%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0002364992 (mu = -0.10, xmax = 0.239710E-03, xnorm = 0.458043E-03, THR = 0.867608E-07)
Error of red space iteration 6: 0.0000541012 (mu = -0.10, xmax = 0.268704E-03, xnorm = 0.458193E-03, THR = 0.867608E-07)
Error of red space iteration 7: 0.0000310756 (mu = -0.10, xmax = 0.434747E-03, xnorm = 0.751119E-03, THR = 0.867608E-07)
Error went down by 86.86%
Error of red space iteration 8: 0.0000458055 (mu = -0.10, xmax = 0.465615E-03, xnorm = 0.810813E-03, THR = 0.867608E-07)
Error of red space iteration 9: 0.0000249039 (mu = -0.10, xmax = 0.472707E-03, xnorm = 0.825489E-03, THR = 0.867608E-07)
Error of red space iteration 10: 0.0000083411 (mu = -0.10, xmax = 0.475344E-03, xnorm = 0.831286E-03, THR = 0.867608E-07)
Error went down by 81.79%
Error of red space iteration 11: 0.0000033588 (mu = -0.10, xmax = 0.476449E-03, xnorm = 0.833806E-03, THR = 0.867608E-07)
Error of red space iteration 12: 0.0000021131 (mu = -0.10, xmax = 0.476699E-03, xnorm = 0.834843E-03, THR = 0.867608E-07)
Error of red space iteration 13: 0.0000016636 (mu = -0.10, xmax = 0.476805E-03, xnorm = 0.835210E-03, THR = 0.867608E-07)
Error went down by 50.47%
Error of red space iteration 14: 0.0000011399 (mu = -0.10, xmax = 0.476894E-03, xnorm = 0.835443E-03, THR = 0.867608E-07)
Error of red space iteration 15: 0.0000007707 (mu = -0.10, xmax = 0.476923E-03, xnorm = 0.835549E-03, THR = 0.867608E-07)
Error of red space iteration 16: 0.0000003445 (mu = -0.10, xmax = 0.476937E-03, xnorm = 0.835609E-03, THR = 0.867608E-07)
Error went down by 69.77%
Error of red space iteration 17: 0.0000002572 (mu = -0.10, xmax = 0.476963E-03, xnorm = 0.835667E-03, THR = 0.867608E-07)
Error of red space iteration 18: 0.0000001544 (mu = -0.10, xmax = 0.476986E-03, xnorm = 0.835711E-03, THR = 0.867608E-07)
Error of red space iteration 19: 0.0000001071 (mu = -0.10, xmax = 0.477002E-03, xnorm = 0.835744E-03, THR = 0.867608E-07)
Error went down by 58.37%
Error of red space iteration 20: 0.0000000492 (mu = -0.10, xmax = 0.477016E-03, xnorm = 0.835772E-03, THR = 0.867608E-07)
Newton equations converged in 20 iterations!
No. of matmuls in get_density: 223
>>> CPU Time used in SCF iteration is 38 minutes 26 seconds
>>> wall Time used in SCF iteration is 1 hour 16 minutes 55 seconds
** Get Fock matrix number 82
The Coulomb energy contribution 9530.71837791625
The Exchange energy contribution -91.2084541489640
The Fock energy contribution -9439.50992377562
KS electrons/energy: 429.99995344287890 -287.59542738025857 rel.err:-0.11E-06
0.60000 (xnorm) 0.00048 0.00084 0.10 1.0534 1.0000 6 81 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
82 -2817.3882252165 -0.00000014996 0.00 0.00000 0.10 8.36E-05 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110241 sparsity: 99.954 %
Matrix AO F has nnz= 2069943 sparsity: 98.045 %
Matrix OAO D has nnz= 2110897 sparsity: 99.985 %
Matrix OAO F has nnz= 2111181 sparsity: 99.999 %
** Get new density
OAO gradnorm 8.364281484055516E-005
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141827 au
-E(HOMO): -0.161031 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019204 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0001235372 (mu = 0.00, xmax = 0.176857E-03, xnorm = 0.283935E-03, THR = 0.836428E-07)
Error of red space iteration 2: 0.0001045659 (mu = 0.00, xmax = 0.232156E-03, xnorm = 0.383138E-03, THR = 0.836428E-07)
Error of red space iteration 3: 0.0001067257 (mu = 0.00, xmax = 0.329005E-03, xnorm = 0.547842E-03, THR = 0.836428E-07)
Error of red space iteration 4: 0.0001092281 (mu = 0.00, xmax = 0.544125E-03, xnorm = 0.919453E-03, THR = 0.836428E-07)
Error went down by -4.46%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0001913425 (mu = -0.10, xmax = 0.223745E-03, xnorm = 0.428547E-03, THR = 0.836428E-07)
Error of red space iteration 6: 0.0000490308 (mu = -0.10, xmax = 0.263426E-03, xnorm = 0.449494E-03, THR = 0.836428E-07)
Error of red space iteration 7: 0.0000273810 (mu = -0.10, xmax = 0.420513E-03, xnorm = 0.726561E-03, THR = 0.836428E-07)
Error went down by 85.69%
Error of red space iteration 8: 0.0000406369 (mu = -0.10, xmax = 0.449923E-03, xnorm = 0.783762E-03, THR = 0.836428E-07)
Error of red space iteration 9: 0.0000239677 (mu = -0.10, xmax = 0.455899E-03, xnorm = 0.796152E-03, THR = 0.836428E-07)
Error of red space iteration 10: 0.0000074440 (mu = -0.10, xmax = 0.458402E-03, xnorm = 0.801626E-03, THR = 0.836428E-07)
Error went down by 81.68%
Error of red space iteration 11: 0.0000031548 (mu = -0.10, xmax = 0.459411E-03, xnorm = 0.803951E-03, THR = 0.836428E-07)
Error of red space iteration 12: 0.0000019067 (mu = -0.10, xmax = 0.459677E-03, xnorm = 0.804983E-03, THR = 0.836428E-07)
Error of red space iteration 13: 0.0000018105 (mu = -0.10, xmax = 0.459820E-03, xnorm = 0.805393E-03, THR = 0.836428E-07)
Error went down by 42.61%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 14: 0.0000795044 (mu = -0.20, xmax = 0.380339E-03, xnorm = 0.683770E-03, THR = 0.836428E-07)
Error of red space iteration 15: 0.0000498766 (mu = -0.20, xmax = 0.340441E-03, xnorm = 0.605488E-03, THR = 0.836428E-07)
Error of red space iteration 16: 0.0000368526 (mu = -0.20, xmax = 0.265087E-03, xnorm = 0.472184E-03, THR = 0.836428E-07)
Error went down by 53.65%
Error of red space iteration 17: 0.0000265343 (mu = -0.20, xmax = 0.240473E-03, xnorm = 0.424977E-03, THR = 0.836428E-07)
Error of red space iteration 18: 0.0000252971 (mu = -0.20, xmax = 0.235844E-03, xnorm = 0.414910E-03, THR = 0.836428E-07)
Error of red space iteration 19: 0.0000085165 (mu = -0.20, xmax = 0.234600E-03, xnorm = 0.411819E-03, THR = 0.836428E-07)
Error went down by 67.90%
Error of red space iteration 20: 0.0000028728 (mu = -0.20, xmax = 0.234290E-03, xnorm = 0.410866E-03, THR = 0.836428E-07)
Error of red space iteration 21: 0.0000015077 (mu = -0.20, xmax = 0.234263E-03, xnorm = 0.410594E-03, THR = 0.836428E-07)
Error of red space iteration 22: 0.0000010349 (mu = -0.20, xmax = 0.234274E-03, xnorm = 0.410500E-03, THR = 0.836428E-07)
Error went down by 63.98%
Error of red space iteration 23: 0.0000006835 (mu = -0.20, xmax = 0.234280E-03, xnorm = 0.410473E-03, THR = 0.836428E-07)
Error of red space iteration 24: 0.0000003576 (mu = -0.20, xmax = 0.234284E-03, xnorm = 0.410465E-03, THR = 0.836428E-07)
Error of red space iteration 25: 0.0000001221 (mu = -0.20, xmax = 0.234286E-03, xnorm = 0.410462E-03, THR = 0.836428E-07)
Error went down by 82.14%
Error of red space iteration 26: 0.0000000516 (mu = -0.20, xmax = 0.234288E-03, xnorm = 0.410461E-03, THR = 0.836428E-07)
Newton equations converged in 26 iterations!
No. of matmuls in get_density: 283
>>> CPU Time used in SCF iteration is 39 minutes 39 seconds
>>> wall Time used in SCF iteration is 1 hour 19 minutes 20 seconds
** Get Fock matrix number 83
The Coulomb energy contribution 9530.71821651951
The Exchange energy contribution -91.2084555523144
The Fock energy contribution -9439.50976097259
KS electrons/energy: 429.99995344264244 -287.59542749824539 rel.err:-0.11E-06
0.60000 (xnorm) 0.00023 0.00041 0.20 0.6480 1.0000 6 82 %%%
Trust radius based on max norm!
% trust-radius ok, h = 0.600000000000000
83 -2817.3882252606 -0.00000004408 0.00 0.00000 0.20 8.22E-05 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110223 sparsity: 99.953 %
Matrix AO F has nnz= 2069923 sparsity: 98.044 %
Matrix OAO D has nnz= 2110923 sparsity: 99.986 %
Matrix OAO F has nnz= 2111183 sparsity: 99.999 %
** Get new density
OAO gradnorm 8.215123868672028E-005
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141828 au
-E(HOMO): -0.161027 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019198 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0001214272 (mu = 0.00, xmax = 0.173617E-03, xnorm = 0.278736E-03, THR = 0.821512E-07)
Error of red space iteration 2: 0.0001028884 (mu = 0.00, xmax = 0.227797E-03, xnorm = 0.375954E-03, THR = 0.821512E-07)
Error of red space iteration 3: 0.0001058105 (mu = 0.00, xmax = 0.321799E-03, xnorm = 0.535823E-03, THR = 0.821512E-07)
Error of red space iteration 4: 0.0001131653 (mu = 0.00, xmax = 0.515236E-03, xnorm = 0.869892E-03, THR = 0.821512E-07)
Error went down by -9.99%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0002259142 (mu = -0.10, xmax = 0.225777E-03, xnorm = 0.431438E-03, THR = 0.821512E-07)
Error of red space iteration 6: 0.0000520478 (mu = -0.10, xmax = 0.252930E-03, xnorm = 0.431195E-03, THR = 0.821512E-07)
Error of red space iteration 7: 0.0000307313 (mu = -0.10, xmax = 0.411352E-03, xnorm = 0.710632E-03, THR = 0.821512E-07)
Error went down by 86.40%
Error of red space iteration 8: 0.0000462442 (mu = -0.10, xmax = 0.440737E-03, xnorm = 0.767401E-03, THR = 0.821512E-07)
Error of red space iteration 9: 0.0000233214 (mu = -0.10, xmax = 0.447709E-03, xnorm = 0.781777E-03, THR = 0.821512E-07)
Error of red space iteration 10: 0.0000075505 (mu = -0.10, xmax = 0.450278E-03, xnorm = 0.787420E-03, THR = 0.821512E-07)
Error went down by 83.67%
Error of red space iteration 11: 0.0000032821 (mu = -0.10, xmax = 0.451304E-03, xnorm = 0.789777E-03, THR = 0.821512E-07)
Error of red space iteration 12: 0.0000025343 (mu = -0.10, xmax = 0.451511E-03, xnorm = 0.790700E-03, THR = 0.821512E-07)
Error of red space iteration 13: 0.0000021292 (mu = -0.10, xmax = 0.451590E-03, xnorm = 0.791005E-03, THR = 0.821512E-07)
Error went down by 35.12%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 14: 0.0000781278 (mu = -0.20, xmax = 0.373515E-03, xnorm = 0.671530E-03, THR = 0.821512E-07)
Error of red space iteration 15: 0.0000490199 (mu = -0.20, xmax = 0.334331E-03, xnorm = 0.594640E-03, THR = 0.821512E-07)
Error of red space iteration 16: 0.0000361890 (mu = -0.20, xmax = 0.260294E-03, xnorm = 0.463667E-03, THR = 0.821512E-07)
Error went down by 53.68%
Error of red space iteration 17: 0.0000260705 (mu = -0.20, xmax = 0.236084E-03, xnorm = 0.417239E-03, THR = 0.821512E-07)
Error of red space iteration 18: 0.0000249206 (mu = -0.20, xmax = 0.231536E-03, xnorm = 0.407348E-03, THR = 0.821512E-07)
Error of red space iteration 19: 0.0000083425 (mu = -0.20, xmax = 0.230315E-03, xnorm = 0.404317E-03, THR = 0.821512E-07)
Error went down by 68.00%
Error of red space iteration 20: 0.0000028032 (mu = -0.20, xmax = 0.230009E-03, xnorm = 0.403376E-03, THR = 0.821512E-07)
Error of red space iteration 21: 0.0000015073 (mu = -0.20, xmax = 0.229980E-03, xnorm = 0.403106E-03, THR = 0.821512E-07)
Error of red space iteration 22: 0.0000010379 (mu = -0.20, xmax = 0.229989E-03, xnorm = 0.403010E-03, THR = 0.821512E-07)
Error went down by 62.97%
Error of red space iteration 23: 0.0000006671 (mu = -0.20, xmax = 0.229994E-03, xnorm = 0.402982E-03, THR = 0.821512E-07)
Error of red space iteration 24: 0.0000003418 (mu = -0.20, xmax = 0.229996E-03, xnorm = 0.402972E-03, THR = 0.821512E-07)
Error of red space iteration 25: 0.0000001176 (mu = -0.20, xmax = 0.229998E-03, xnorm = 0.402968E-03, THR = 0.821512E-07)
Error went down by 82.37%
Error of red space iteration 26: 0.0000000477 (mu = -0.20, xmax = 0.229999E-03, xnorm = 0.402966E-03, THR = 0.821512E-07)
Newton equations converged in 26 iterations!
No. of matmuls in get_density: 283
>>> CPU Time used in SCF iteration is 39 minutes 25 seconds
>>> wall Time used in SCF iteration is 1 hour 18 minutes 53 seconds
** Get Fock matrix number 84
The Coulomb energy contribution 9530.71802285751
The Exchange energy contribution -91.2084565897213
The Fock energy contribution -9439.50956628181
KS electrons/energy: 429.99995344241995 -287.59542672280605 rel.err:-0.11E-06
0.60000 (xnorm) 0.00023 0.00040 0.20 1.2262 1.0000 6 83 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
84 -2817.3882253410 -0.00000008039 0.00 0.00000 0.20 8.06E-05 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110257 sparsity: 99.955 %
Matrix AO F has nnz= 2069848 sparsity: 98.041 %
Matrix OAO D has nnz= 2110931 sparsity: 99.987 %
Matrix OAO F has nnz= 2111183 sparsity: 99.999 %
** Get new density
OAO gradnorm 8.060911454139850E-005
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141830 au
-E(HOMO): -0.161023 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019193 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0001191810 (mu = 0.00, xmax = 0.170462E-03, xnorm = 0.273662E-03, THR = 0.806091E-07)
Error of red space iteration 2: 0.0001009972 (mu = 0.00, xmax = 0.223692E-03, xnorm = 0.369172E-03, THR = 0.806091E-07)
Error of red space iteration 3: 0.0001039162 (mu = 0.00, xmax = 0.316184E-03, xnorm = 0.526464E-03, THR = 0.806091E-07)
Error of red space iteration 4: 0.0001110453 (mu = 0.00, xmax = 0.506420E-03, xnorm = 0.855013E-03, THR = 0.806091E-07)
Error went down by -9.95%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0002215588 (mu = -0.10, xmax = 0.221328E-03, xnorm = 0.423023E-03, THR = 0.806091E-07)
Error of red space iteration 6: 0.0000509451 (mu = -0.10, xmax = 0.248508E-03, xnorm = 0.423653E-03, THR = 0.806091E-07)
Error of red space iteration 7: 0.0000300112 (mu = -0.10, xmax = 0.403950E-03, xnorm = 0.697840E-03, THR = 0.806091E-07)
Error went down by 86.45%
Error of red space iteration 8: 0.0000452640 (mu = -0.10, xmax = 0.432740E-03, xnorm = 0.753462E-03, THR = 0.806091E-07)
Error of red space iteration 9: 0.0000228594 (mu = -0.10, xmax = 0.439546E-03, xnorm = 0.767500E-03, THR = 0.806091E-07)
Error of red space iteration 10: 0.0000074370 (mu = -0.10, xmax = 0.442072E-03, xnorm = 0.773050E-03, THR = 0.806091E-07)
Error went down by 83.57%
Error of red space iteration 11: 0.0000031390 (mu = -0.10, xmax = 0.443094E-03, xnorm = 0.775385E-03, THR = 0.806091E-07)
Error of red space iteration 12: 0.0000021095 (mu = -0.10, xmax = 0.443312E-03, xnorm = 0.776321E-03, THR = 0.806091E-07)
Error of red space iteration 13: 0.0000017154 (mu = -0.10, xmax = 0.443400E-03, xnorm = 0.776642E-03, THR = 0.806091E-07)
Error went down by 45.35%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 14: 0.0000767037 (mu = -0.20, xmax = 0.366744E-03, xnorm = 0.659336E-03, THR = 0.806091E-07)
Error of red space iteration 15: 0.0000481345 (mu = -0.20, xmax = 0.328277E-03, xnorm = 0.583854E-03, THR = 0.806091E-07)
Error of red space iteration 16: 0.0000356422 (mu = -0.20, xmax = 0.255597E-03, xnorm = 0.455284E-03, THR = 0.806091E-07)
Error went down by 53.53%
Error of red space iteration 17: 0.0000258164 (mu = -0.20, xmax = 0.231829E-03, xnorm = 0.409708E-03, THR = 0.806091E-07)
Error of red space iteration 18: 0.0000245699 (mu = -0.20, xmax = 0.227363E-03, xnorm = 0.399999E-03, THR = 0.806091E-07)
Error of red space iteration 19: 0.0000081688 (mu = -0.20, xmax = 0.226154E-03, xnorm = 0.397000E-03, THR = 0.806091E-07)
Error went down by 68.36%
Error of red space iteration 20: 0.0000027330 (mu = -0.20, xmax = 0.225850E-03, xnorm = 0.396068E-03, THR = 0.806091E-07)
Error of red space iteration 21: 0.0000014256 (mu = -0.20, xmax = 0.225820E-03, xnorm = 0.395799E-03, THR = 0.806091E-07)
Error of red space iteration 22: 0.0000009616 (mu = -0.20, xmax = 0.225828E-03, xnorm = 0.395703E-03, THR = 0.806091E-07)
Error went down by 64.81%
Error of red space iteration 23: 0.0000006385 (mu = -0.20, xmax = 0.225832E-03, xnorm = 0.395674E-03, THR = 0.806091E-07)
Error of red space iteration 24: 0.0000003481 (mu = -0.20, xmax = 0.225834E-03, xnorm = 0.395664E-03, THR = 0.806091E-07)
Error of red space iteration 25: 0.0000001210 (mu = -0.20, xmax = 0.225835E-03, xnorm = 0.395660E-03, THR = 0.806091E-07)
Error went down by 81.05%
Error of red space iteration 26: 0.0000000472 (mu = -0.20, xmax = 0.225836E-03, xnorm = 0.395658E-03, THR = 0.806091E-07)
Newton equations converged in 26 iterations!
No. of matmuls in get_density: 283
>>> CPU Time used in SCF iteration is 39 minutes 6 seconds
>>> wall Time used in SCF iteration is 1 hour 18 minutes 14 seconds
** Get Fock matrix number 85
The Coulomb energy contribution 9530.71785889886
The Exchange energy contribution -91.2084579795842
The Fock energy contribution -9439.50940092168
KS electrons/energy: 429.99995344211914 -287.59542702138219 rel.err:-0.11E-06
0.60000 (xnorm) 0.00023 0.00040 0.20 1.0961 1.0000 6 84 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
85 -2817.3882254102 -0.00000006927 0.00 0.00000 0.20 7.91E-05 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110225 sparsity: 99.953 %
Matrix AO F has nnz= 2069727 sparsity: 98.035 %
Matrix OAO D has nnz= 2110939 sparsity: 99.987 %
Matrix OAO F has nnz= 2111181 sparsity: 99.999 %
** Get new density
OAO gradnorm 7.914927994098231E-005
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141831 au
-E(HOMO): -0.161019 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019188 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0001170256 (mu = 0.00, xmax = 0.167376E-03, xnorm = 0.268712E-03, THR = 0.791493E-07)
Error of red space iteration 2: 0.0000991715 (mu = 0.00, xmax = 0.219643E-03, xnorm = 0.362489E-03, THR = 0.791493E-07)
Error of red space iteration 3: 0.0001019909 (mu = 0.00, xmax = 0.310227E-03, xnorm = 0.516535E-03, THR = 0.791493E-07)
Error of red space iteration 4: 0.0001087925 (mu = 0.00, xmax = 0.496819E-03, xnorm = 0.838781E-03, THR = 0.791493E-07)
Error went down by -9.70%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0002157928 (mu = -0.10, xmax = 0.215904E-03, xnorm = 0.412794E-03, THR = 0.791493E-07)
Error of red space iteration 6: 0.0000503128 (mu = -0.10, xmax = 0.243619E-03, xnorm = 0.415291E-03, THR = 0.791493E-07)
Error of red space iteration 7: 0.0000303826 (mu = -0.10, xmax = 0.396764E-03, xnorm = 0.685408E-03, THR = 0.791493E-07)
Error went down by 85.92%
Error of red space iteration 8: 0.0000466597 (mu = -0.10, xmax = 0.424934E-03, xnorm = 0.739845E-03, THR = 0.791493E-07)
Error of red space iteration 9: 0.0000220299 (mu = -0.10, xmax = 0.431702E-03, xnorm = 0.753781E-03, THR = 0.791493E-07)
Error of red space iteration 10: 0.0000070255 (mu = -0.10, xmax = 0.434237E-03, xnorm = 0.759354E-03, THR = 0.791493E-07)
Error went down by 84.94%
Error of red space iteration 11: 0.0000031350 (mu = -0.10, xmax = 0.435219E-03, xnorm = 0.761617E-03, THR = 0.791493E-07)
Error of red space iteration 12: 0.0000023329 (mu = -0.10, xmax = 0.435414E-03, xnorm = 0.762502E-03, THR = 0.791493E-07)
Error of red space iteration 13: 0.0000019953 (mu = -0.10, xmax = 0.435488E-03, xnorm = 0.762790E-03, THR = 0.791493E-07)
Error went down by 36.35%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 14: 0.0000753481 (mu = -0.20, xmax = 0.360194E-03, xnorm = 0.647568E-03, THR = 0.791493E-07)
Error of red space iteration 15: 0.0000472899 (mu = -0.20, xmax = 0.322395E-03, xnorm = 0.573401E-03, THR = 0.791493E-07)
Error of red space iteration 16: 0.0000350587 (mu = -0.20, xmax = 0.250985E-03, xnorm = 0.447075E-03, THR = 0.791493E-07)
Error went down by 53.47%
Error of red space iteration 17: 0.0000254450 (mu = -0.20, xmax = 0.227632E-03, xnorm = 0.402296E-03, THR = 0.791493E-07)
Error of red space iteration 18: 0.0000241488 (mu = -0.20, xmax = 0.223256E-03, xnorm = 0.392779E-03, THR = 0.791493E-07)
Error of red space iteration 19: 0.0000080161 (mu = -0.20, xmax = 0.222071E-03, xnorm = 0.389837E-03, THR = 0.791493E-07)
Error went down by 68.50%
Error of red space iteration 20: 0.0000027087 (mu = -0.20, xmax = 0.221772E-03, xnorm = 0.388920E-03, THR = 0.791493E-07)
Error of red space iteration 21: 0.0000014375 (mu = -0.20, xmax = 0.221742E-03, xnorm = 0.388653E-03, THR = 0.791493E-07)
Error of red space iteration 22: 0.0000009762 (mu = -0.20, xmax = 0.221749E-03, xnorm = 0.388558E-03, THR = 0.791493E-07)
Error went down by 63.96%
Error of red space iteration 23: 0.0000006374 (mu = -0.20, xmax = 0.221752E-03, xnorm = 0.388529E-03, THR = 0.791493E-07)
Error of red space iteration 24: 0.0000003382 (mu = -0.20, xmax = 0.221754E-03, xnorm = 0.388519E-03, THR = 0.791493E-07)
Error of red space iteration 25: 0.0000001180 (mu = -0.20, xmax = 0.221756E-03, xnorm = 0.388515E-03, THR = 0.791493E-07)
Error went down by 81.49%
Error of red space iteration 26: 0.0000000475 (mu = -0.20, xmax = 0.221757E-03, xnorm = 0.388514E-03, THR = 0.791493E-07)
Newton equations converged in 26 iterations!
No. of matmuls in get_density: 283
>>> CPU Time used in SCF iteration is 39 minutes 36 seconds
>>> wall Time used in SCF iteration is 1 hour 19 minutes 13 seconds
** Get Fock matrix number 86
The Coulomb energy contribution 9530.71769130751
The Exchange energy contribution -91.2084587534956
The Fock energy contribution -9439.50923256277
KS electrons/energy: 429.99995344189051 -287.59542574129489 rel.err:-0.11E-06
0.60000 (xnorm) 0.00022 0.00039 0.20 0.9633 1.0000 6 85 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
86 -2817.3882254689 -0.00000005870 0.00 0.00000 0.20 7.77E-05 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110211 sparsity: 99.953 %
Matrix AO F has nnz= 2069685 sparsity: 98.033 %
Matrix OAO D has nnz= 2110929 sparsity: 99.987 %
Matrix OAO F has nnz= 2111183 sparsity: 99.999 %
** Get new density
OAO gradnorm 7.773802107212977E-005
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141832 au
-E(HOMO): -0.161016 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019184 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0001148967 (mu = 0.00, xmax = 0.164354E-03, xnorm = 0.263859E-03, THR = 0.777380E-07)
Error of red space iteration 2: 0.0000973392 (mu = 0.00, xmax = 0.215695E-03, xnorm = 0.355963E-03, THR = 0.777380E-07)
Error of red space iteration 3: 0.0000998723 (mu = 0.00, xmax = 0.304723E-03, xnorm = 0.507363E-03, THR = 0.777380E-07)
Error of red space iteration 4: 0.0001053597 (mu = 0.00, xmax = 0.491786E-03, xnorm = 0.830421E-03, THR = 0.777380E-07)
Error went down by -8.24%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0002016683 (mu = -0.10, xmax = 0.209976E-03, xnorm = 0.401684E-03, THR = 0.777380E-07)
Error of red space iteration 6: 0.0000487918 (mu = -0.10, xmax = 0.240185E-03, xnorm = 0.409497E-03, THR = 0.777380E-07)
Error of red space iteration 7: 0.0000302095 (mu = -0.10, xmax = 0.389911E-03, xnorm = 0.673548E-03, THR = 0.777380E-07)
Error went down by 85.02%
Error of red space iteration 8: 0.0000471021 (mu = -0.10, xmax = 0.417406E-03, xnorm = 0.726744E-03, THR = 0.777380E-07)
Error of red space iteration 9: 0.0000211760 (mu = -0.10, xmax = 0.424042E-03, xnorm = 0.740386E-03, THR = 0.777380E-07)
Error of red space iteration 10: 0.0000066028 (mu = -0.10, xmax = 0.426551E-03, xnorm = 0.745892E-03, THR = 0.777380E-07)
Error went down by 85.98%
Error of red space iteration 11: 0.0000032444 (mu = -0.10, xmax = 0.427481E-03, xnorm = 0.748063E-03, THR = 0.777380E-07)
Error of red space iteration 12: 0.0000029061 (mu = -0.10, xmax = 0.427660E-03, xnorm = 0.748902E-03, THR = 0.777380E-07)
Error of red space iteration 13: 0.0000022930 (mu = -0.10, xmax = 0.427726E-03, xnorm = 0.749170E-03, THR = 0.777380E-07)
Error went down by 29.32%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 14: 0.0000740032 (mu = -0.20, xmax = 0.353774E-03, xnorm = 0.636006E-03, THR = 0.777380E-07)
Error of red space iteration 15: 0.0000464394 (mu = -0.20, xmax = 0.316636E-03, xnorm = 0.563142E-03, THR = 0.777380E-07)
Error of red space iteration 16: 0.0000343284 (mu = -0.20, xmax = 0.246466E-03, xnorm = 0.439017E-03, THR = 0.777380E-07)
Error went down by 53.61%
Error of red space iteration 17: 0.0000246322 (mu = -0.20, xmax = 0.223533E-03, xnorm = 0.395041E-03, THR = 0.777380E-07)
Error of red space iteration 18: 0.0000234798 (mu = -0.20, xmax = 0.219226E-03, xnorm = 0.385673E-03, THR = 0.777380E-07)
Error of red space iteration 19: 0.0000079438 (mu = -0.20, xmax = 0.218074E-03, xnorm = 0.382810E-03, THR = 0.777380E-07)
Error went down by 67.75%
Error of red space iteration 20: 0.0000027521 (mu = -0.20, xmax = 0.217786E-03, xnorm = 0.381922E-03, THR = 0.777380E-07)
Error of red space iteration 21: 0.0000015647 (mu = -0.20, xmax = 0.217759E-03, xnorm = 0.381665E-03, THR = 0.777380E-07)
Error of red space iteration 22: 0.0000010975 (mu = -0.20, xmax = 0.217768E-03, xnorm = 0.381574E-03, THR = 0.777380E-07)
Error went down by 60.12%
Error of red space iteration 23: 0.0000006560 (mu = -0.20, xmax = 0.217772E-03, xnorm = 0.381547E-03, THR = 0.777380E-07)
Error of red space iteration 24: 0.0000003051 (mu = -0.20, xmax = 0.217775E-03, xnorm = 0.381538E-03, THR = 0.777380E-07)
Error of red space iteration 25: 0.0000001060 (mu = -0.20, xmax = 0.217777E-03, xnorm = 0.381534E-03, THR = 0.777380E-07)
Error went down by 83.84%
Error of red space iteration 26: 0.0000000480 (mu = -0.20, xmax = 0.217778E-03, xnorm = 0.381533E-03, THR = 0.777380E-07)
Newton equations converged in 26 iterations!
No. of matmuls in get_density: 283
>>> CPU Time used in SCF iteration is 39 minutes 33 seconds
>>> wall Time used in SCF iteration is 1 hour 19 minutes 9 seconds
** Get Fock matrix number 87
The Coulomb energy contribution 9530.71753344505
The Exchange energy contribution -91.2084602635021
The Fock energy contribution -9439.50907319248
KS electrons/energy: 429.99995344166643 -287.59542654909148 rel.err:-0.11E-06
0.60000 (xnorm) 0.00022 0.00038 0.20 0.9994 1.0000 6 86 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
87 -2817.3882255276 -0.00000005873 0.00 0.00000 0.20 7.63E-05 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110207 sparsity: 99.953 %
Matrix AO F has nnz= 2069611 sparsity: 98.030 %
Matrix OAO D has nnz= 2110935 sparsity: 99.987 %
Matrix OAO F has nnz= 2111181 sparsity: 99.999 %
** Get new density
OAO gradnorm 7.632583147869139E-005
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141834 au
-E(HOMO): -0.161013 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019179 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0001128289 (mu = 0.00, xmax = 0.161411E-03, xnorm = 0.259128E-03, THR = 0.763258E-07)
Error of red space iteration 2: 0.0000956060 (mu = 0.00, xmax = 0.211848E-03, xnorm = 0.349612E-03, THR = 0.763258E-07)
Error of red space iteration 3: 0.0000981968 (mu = 0.00, xmax = 0.299335E-03, xnorm = 0.498382E-03, THR = 0.763258E-07)
Error of red space iteration 4: 0.0001040736 (mu = 0.00, xmax = 0.481293E-03, xnorm = 0.812618E-03, THR = 0.763258E-07)
Error went down by -8.86%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0002017210 (mu = -0.10, xmax = 0.205704E-03, xnorm = 0.393592E-03, THR = 0.763258E-07)
Error of red space iteration 6: 0.0000483314 (mu = -0.10, xmax = 0.235272E-03, xnorm = 0.401064E-03, THR = 0.763258E-07)
Error of red space iteration 7: 0.0000300062 (mu = -0.10, xmax = 0.382959E-03, xnorm = 0.661525E-03, THR = 0.763258E-07)
Error went down by 85.12%
Error of red space iteration 8: 0.0000470636 (mu = -0.10, xmax = 0.409963E-03, xnorm = 0.713737E-03, THR = 0.763258E-07)
Error of red space iteration 9: 0.0000205670 (mu = -0.10, xmax = 0.416546E-03, xnorm = 0.727268E-03, THR = 0.763258E-07)
Error of red space iteration 10: 0.0000064362 (mu = -0.10, xmax = 0.419014E-03, xnorm = 0.732696E-03, THR = 0.763258E-07)
Error went down by 86.32%
Error of red space iteration 11: 0.0000031806 (mu = -0.10, xmax = 0.419920E-03, xnorm = 0.734808E-03, THR = 0.763258E-07)
Error of red space iteration 12: 0.0000027348 (mu = -0.10, xmax = 0.420086E-03, xnorm = 0.735618E-03, THR = 0.763258E-07)
Error of red space iteration 13: 0.0000022012 (mu = -0.10, xmax = 0.420144E-03, xnorm = 0.735873E-03, THR = 0.763258E-07)
Error went down by 30.79%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 14: 0.0000726952 (mu = -0.20, xmax = 0.347500E-03, xnorm = 0.624710E-03, THR = 0.763258E-07)
Error of red space iteration 15: 0.0000456211 (mu = -0.20, xmax = 0.311015E-03, xnorm = 0.553130E-03, THR = 0.763258E-07)
Error of red space iteration 16: 0.0000337529 (mu = -0.20, xmax = 0.242083E-03, xnorm = 0.431200E-03, THR = 0.763258E-07)
Error went down by 53.57%
Error of red space iteration 17: 0.0000242907 (mu = -0.20, xmax = 0.219545E-03, xnorm = 0.387987E-03, THR = 0.763258E-07)
Error of red space iteration 18: 0.0000231403 (mu = -0.20, xmax = 0.215317E-03, xnorm = 0.378791E-03, THR = 0.763258E-07)
Error of red space iteration 19: 0.0000077867 (mu = -0.20, xmax = 0.214181E-03, xnorm = 0.375970E-03, THR = 0.763258E-07)
Error went down by 67.94%
Error of red space iteration 20: 0.0000026719 (mu = -0.20, xmax = 0.213896E-03, xnorm = 0.375093E-03, THR = 0.763258E-07)
Error of red space iteration 21: 0.0000014903 (mu = -0.20, xmax = 0.213870E-03, xnorm = 0.374840E-03, THR = 0.763258E-07)
Error of red space iteration 22: 0.0000010376 (mu = -0.20, xmax = 0.213878E-03, xnorm = 0.374750E-03, THR = 0.763258E-07)
Error went down by 61.17%
Error of red space iteration 23: 0.0000006379 (mu = -0.20, xmax = 0.213882E-03, xnorm = 0.374723E-03, THR = 0.763258E-07)
Error of red space iteration 24: 0.0000003091 (mu = -0.20, xmax = 0.213885E-03, xnorm = 0.374714E-03, THR = 0.763258E-07)
Error of red space iteration 25: 0.0000001081 (mu = -0.20, xmax = 0.213887E-03, xnorm = 0.374711E-03, THR = 0.763258E-07)
Error went down by 83.05%
Error of red space iteration 26: 0.0000000485 (mu = -0.20, xmax = 0.213888E-03, xnorm = 0.374709E-03, THR = 0.763258E-07)
Newton equations converged in 26 iterations!
No. of matmuls in get_density: 283
>>> CPU Time used in SCF iteration is 39 minutes 23 seconds
>>> wall Time used in SCF iteration is 1 hour 18 minutes 49 seconds
** Get Fock matrix number 88
The Coulomb energy contribution 9530.71736982237
The Exchange energy contribution -91.2084610620342
The Fock energy contribution -9439.50890876764
KS electrons/energy: 429.99995344141701 -287.59542548784890 rel.err:-0.11E-06
0.60000 (xnorm) 0.00021 0.00037 0.20 0.9486 1.0000 6 87 %%%
Trust radius based on max norm!
% Expand trust-radius by a factor 1.20000000000000 h(old), h(new):
0.600000000000000 0.720000000000000
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
88 -2817.3882255814 -0.00000005376 0.00 0.00000 0.20 7.50E-05 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110201 sparsity: 99.952 %
Matrix AO F has nnz= 2069523 sparsity: 98.025 %
Matrix OAO D has nnz= 2110907 sparsity: 99.986 %
Matrix OAO F has nnz= 2111181 sparsity: 99.999 %
** Get new density
OAO gradnorm 7.496094449034393E-005
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141835 au
-E(HOMO): -0.161009 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019174 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0001108258 (mu = 0.00, xmax = 0.158522E-03, xnorm = 0.254498E-03, THR = 0.749609E-07)
Error of red space iteration 2: 0.0000939176 (mu = 0.00, xmax = 0.208032E-03, xnorm = 0.343322E-03, THR = 0.749609E-07)
Error of red space iteration 3: 0.0000964415 (mu = 0.00, xmax = 0.293794E-03, xnorm = 0.489169E-03, THR = 0.749609E-07)
Error of red space iteration 4: 0.0001021445 (mu = 0.00, xmax = 0.472500E-03, xnorm = 0.797796E-03, THR = 0.749609E-07)
Error went down by -8.76%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0001980921 (mu = -0.10, xmax = 0.202602E-03, xnorm = 0.387584E-03, THR = 0.749609E-07)
Error of red space iteration 6: 0.0000473501 (mu = -0.10, xmax = 0.231078E-03, xnorm = 0.393937E-03, THR = 0.749609E-07)
Error of red space iteration 7: 0.0000291540 (mu = -0.10, xmax = 0.375974E-03, xnorm = 0.649484E-03, THR = 0.749609E-07)
Error went down by 85.28%
Error of red space iteration 8: 0.0000454084 (mu = -0.10, xmax = 0.402565E-03, xnorm = 0.700900E-03, THR = 0.749609E-07)
Error of red space iteration 9: 0.0000205064 (mu = -0.10, xmax = 0.408994E-03, xnorm = 0.714115E-03, THR = 0.749609E-07)
Error of red space iteration 10: 0.0000064673 (mu = -0.10, xmax = 0.411436E-03, xnorm = 0.719472E-03, THR = 0.749609E-07)
Error went down by 85.76%
Error of red space iteration 11: 0.0000031421 (mu = -0.10, xmax = 0.412351E-03, xnorm = 0.721589E-03, THR = 0.749609E-07)
Error of red space iteration 12: 0.0000026910 (mu = -0.10, xmax = 0.412534E-03, xnorm = 0.722413E-03, THR = 0.749609E-07)
Error of red space iteration 13: 0.0000021299 (mu = -0.10, xmax = 0.412603E-03, xnorm = 0.722679E-03, THR = 0.749609E-07)
Error went down by 32.21%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 14: 0.0000713887 (mu = -0.20, xmax = 0.341267E-03, xnorm = 0.613517E-03, THR = 0.749609E-07)
Error of red space iteration 15: 0.0000448019 (mu = -0.20, xmax = 0.305445E-03, xnorm = 0.543234E-03, THR = 0.749609E-07)
Error of red space iteration 16: 0.0000331206 (mu = -0.20, xmax = 0.237766E-03, xnorm = 0.423514E-03, THR = 0.749609E-07)
Error went down by 53.61%
Error of red space iteration 17: 0.0000237855 (mu = -0.20, xmax = 0.215636E-03, xnorm = 0.381081E-03, THR = 0.749609E-07)
Error of red space iteration 18: 0.0000226938 (mu = -0.20, xmax = 0.211483E-03, xnorm = 0.372048E-03, THR = 0.749609E-07)
Error of red space iteration 19: 0.0000076846 (mu = -0.20, xmax = 0.210368E-03, xnorm = 0.369281E-03, THR = 0.749609E-07)
Error went down by 67.69%
Error of red space iteration 20: 0.0000026470 (mu = -0.20, xmax = 0.210085E-03, xnorm = 0.368414E-03, THR = 0.749609E-07)
Error of red space iteration 21: 0.0000014747 (mu = -0.20, xmax = 0.210055E-03, xnorm = 0.368160E-03, THR = 0.749609E-07)
Error of red space iteration 22: 0.0000010208 (mu = -0.20, xmax = 0.210060E-03, xnorm = 0.368068E-03, THR = 0.749609E-07)
Error went down by 61.43%
Error of red space iteration 23: 0.0000006235 (mu = -0.20, xmax = 0.210062E-03, xnorm = 0.368039E-03, THR = 0.749609E-07)
Error of red space iteration 24: 0.0000002994 (mu = -0.20, xmax = 0.210063E-03, xnorm = 0.368028E-03, THR = 0.749609E-07)
Error of red space iteration 25: 0.0000001058 (mu = -0.20, xmax = 0.210065E-03, xnorm = 0.368023E-03, THR = 0.749609E-07)
Error went down by 83.03%
Error of red space iteration 26: 0.0000000485 (mu = -0.20, xmax = 0.210065E-03, xnorm = 0.368021E-03, THR = 0.749609E-07)
Newton equations converged in 26 iterations!
No. of matmuls in get_density: 283
>>> CPU Time used in SCF iteration is 39 minutes 30 seconds
>>> wall Time used in SCF iteration is 1 hour 19 minutes 1 second
** Get Fock matrix number 89
The Coulomb energy contribution 9530.71722933626
The Exchange energy contribution -91.2084624169775
The Fock energy contribution -9439.50876692479
KS electrons/energy: 429.99995344122328 -287.59542604026080 rel.err:-0.11E-06
0.60000 (xnorm) 0.00021 0.00037 0.20 1.1312 1.0000 6 88 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
89 -2817.3882256432 -0.00000006184 0.00 0.00000 0.20 7.36E-05 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110211 sparsity: 99.953 %
Matrix AO F has nnz= 2069450 sparsity: 98.022 %
Matrix OAO D has nnz= 2110919 sparsity: 99.986 %
Matrix OAO F has nnz= 2111181 sparsity: 99.999 %
** Get new density
OAO gradnorm 7.364989613495631E-005
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141836 au
-E(HOMO): -0.161006 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019170 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0001088632 (mu = 0.00, xmax = 0.155702E-03, xnorm = 0.249962E-03, THR = 0.736499E-07)
Error of red space iteration 2: 0.0000922284 (mu = 0.00, xmax = 0.204355E-03, xnorm = 0.337239E-03, THR = 0.736499E-07)
Error of red space iteration 3: 0.0000946137 (mu = 0.00, xmax = 0.288650E-03, xnorm = 0.480585E-03, THR = 0.736499E-07)
Error of red space iteration 4: 0.0000996873 (mu = 0.00, xmax = 0.465567E-03, xnorm = 0.786116E-03, THR = 0.736499E-07)
Error went down by -8.09%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0001903627 (mu = -0.10, xmax = 0.197569E-03, xnorm = 0.378126E-03, THR = 0.736499E-07)
Error of red space iteration 6: 0.0000463269 (mu = -0.10, xmax = 0.227218E-03, xnorm = 0.387352E-03, THR = 0.736499E-07)
Error of red space iteration 7: 0.0000287734 (mu = -0.10, xmax = 0.369507E-03, xnorm = 0.638277E-03, THR = 0.736499E-07)
Error went down by 84.88%
Error of red space iteration 8: 0.0000453580 (mu = -0.10, xmax = 0.395616E-03, xnorm = 0.688801E-03, THR = 0.736499E-07)
Error of red space iteration 9: 0.0000197778 (mu = -0.10, xmax = 0.401880E-03, xnorm = 0.701667E-03, THR = 0.736499E-07)
Error of red space iteration 10: 0.0000061520 (mu = -0.10, xmax = 0.404271E-03, xnorm = 0.706914E-03, THR = 0.736499E-07)
Error went down by 86.44%
Error of red space iteration 11: 0.0000032616 (mu = -0.10, xmax = 0.405129E-03, xnorm = 0.708925E-03, THR = 0.736499E-07)
Error of red space iteration 12: 0.0000030269 (mu = -0.10, xmax = 0.405292E-03, xnorm = 0.709697E-03, THR = 0.736499E-07)
Error of red space iteration 13: 0.0000021666 (mu = -0.10, xmax = 0.405350E-03, xnorm = 0.709946E-03, THR = 0.736499E-07)
Error went down by 33.57%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 14: 0.0000701345 (mu = -0.20, xmax = 0.335267E-03, xnorm = 0.602703E-03, THR = 0.736499E-07)
Error of red space iteration 15: 0.0000440179 (mu = -0.20, xmax = 0.300074E-03, xnorm = 0.533657E-03, THR = 0.736499E-07)
Error of red space iteration 16: 0.0000325078 (mu = -0.20, xmax = 0.233582E-03, xnorm = 0.416045E-03, THR = 0.736499E-07)
Error went down by 53.65%
Error of red space iteration 17: 0.0000231939 (mu = -0.20, xmax = 0.211825E-03, xnorm = 0.374334E-03, THR = 0.736499E-07)
Error of red space iteration 18: 0.0000221372 (mu = -0.20, xmax = 0.207731E-03, xnorm = 0.365429E-03, THR = 0.736499E-07)
Error of red space iteration 19: 0.0000075877 (mu = -0.20, xmax = 0.206641E-03, xnorm = 0.362722E-03, THR = 0.736499E-07)
Error went down by 67.29%
Error of red space iteration 20: 0.0000026550 (mu = -0.20, xmax = 0.206366E-03, xnorm = 0.361879E-03, THR = 0.736499E-07)
Error of red space iteration 21: 0.0000015381 (mu = -0.20, xmax = 0.206338E-03, xnorm = 0.361633E-03, THR = 0.736499E-07)
Error of red space iteration 22: 0.0000010760 (mu = -0.20, xmax = 0.206344E-03, xnorm = 0.361543E-03, THR = 0.736499E-07)
Error went down by 59.47%
Error of red space iteration 23: 0.0000006208 (mu = -0.20, xmax = 0.206347E-03, xnorm = 0.361514E-03, THR = 0.736499E-07)
Error of red space iteration 24: 0.0000002793 (mu = -0.20, xmax = 0.206349E-03, xnorm = 0.361504E-03, THR = 0.736499E-07)
Error of red space iteration 25: 0.0000001000 (mu = -0.20, xmax = 0.206350E-03, xnorm = 0.361499E-03, THR = 0.736499E-07)
Error went down by 83.89%
Error of red space iteration 26: 0.0000000490 (mu = -0.20, xmax = 0.206351E-03, xnorm = 0.361497E-03, THR = 0.736499E-07)
Newton equations converged in 26 iterations!
No. of matmuls in get_density: 283
>>> CPU Time used in SCF iteration is 39 minutes 35 seconds
>>> wall Time used in SCF iteration is 1 hour 19 minutes 13 seconds
** Get Fock matrix number 90
The Coulomb energy contribution 9530.71706967542
The Exchange energy contribution -91.2084632811420
The Fock energy contribution -9439.50860640064
KS electrons/energy: 429.99995344099614 -287.59542533414867 rel.err:-0.11E-06
0.60000 (xnorm) 0.00021 0.00036 0.20 0.9870 1.0000 6 89 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
90 -2817.3882256953 -0.00000005206 0.00 0.00000 0.20 7.23E-05 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110187 sparsity: 99.952 %
Matrix AO F has nnz= 2069373 sparsity: 98.018 %
Matrix OAO D has nnz= 2110945 sparsity: 99.987 %
Matrix OAO F has nnz= 2111181 sparsity: 99.999 %
** Get new density
OAO gradnorm 7.231217582966052E-005
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141837 au
-E(HOMO): -0.161003 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019165 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0001069181 (mu = 0.00, xmax = 0.152937E-03, xnorm = 0.245523E-03, THR = 0.723122E-07)
Error of red space iteration 2: 0.0000906264 (mu = 0.00, xmax = 0.200719E-03, xnorm = 0.331239E-03, THR = 0.723122E-07)
Error of red space iteration 3: 0.0000931270 (mu = 0.00, xmax = 0.283375E-03, xnorm = 0.471794E-03, THR = 0.723122E-07)
Error of red space iteration 4: 0.0000989314 (mu = 0.00, xmax = 0.453746E-03, xnorm = 0.766003E-03, THR = 0.723122E-07)
Error went down by -9.16%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0001940837 (mu = -0.10, xmax = 0.194938E-03, xnorm = 0.372948E-03, THR = 0.723122E-07)
Error of red space iteration 6: 0.0000462565 (mu = -0.10, xmax = 0.222104E-03, xnorm = 0.378552E-03, THR = 0.723122E-07)
Error of red space iteration 7: 0.0000289537 (mu = -0.10, xmax = 0.362738E-03, xnorm = 0.626566E-03, THR = 0.723122E-07)
Error went down by 85.08%
Error of red space iteration 8: 0.0000455633 (mu = -0.10, xmax = 0.388465E-03, xnorm = 0.676275E-03, THR = 0.723122E-07)
Error of red space iteration 9: 0.0000192979 (mu = -0.10, xmax = 0.394833E-03, xnorm = 0.689346E-03, THR = 0.723122E-07)
Error of red space iteration 10: 0.0000060870 (mu = -0.10, xmax = 0.397183E-03, xnorm = 0.694513E-03, THR = 0.723122E-07)
Error went down by 86.64%
Error of red space iteration 11: 0.0000031175 (mu = -0.10, xmax = 0.398025E-03, xnorm = 0.696486E-03, THR = 0.723122E-07)
Error of red space iteration 12: 0.0000027764 (mu = -0.10, xmax = 0.398169E-03, xnorm = 0.697225E-03, THR = 0.723122E-07)
Error of red space iteration 13: 0.0000020946 (mu = -0.10, xmax = 0.398216E-03, xnorm = 0.697452E-03, THR = 0.723122E-07)
Error went down by 32.81%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 14: 0.0000689044 (mu = -0.20, xmax = 0.329360E-03, xnorm = 0.592085E-03, THR = 0.723122E-07)
Error of red space iteration 15: 0.0000432468 (mu = -0.20, xmax = 0.294771E-03, xnorm = 0.524229E-03, THR = 0.723122E-07)
Error of red space iteration 16: 0.0000319783 (mu = -0.20, xmax = 0.229443E-03, xnorm = 0.408674E-03, THR = 0.723122E-07)
Error went down by 53.59%
Error of red space iteration 17: 0.0000229488 (mu = -0.20, xmax = 0.208059E-03, xnorm = 0.367678E-03, THR = 0.723122E-07)
Error of red space iteration 18: 0.0000218830 (mu = -0.20, xmax = 0.204044E-03, xnorm = 0.358949E-03, THR = 0.723122E-07)
Error of red space iteration 19: 0.0000073996 (mu = -0.20, xmax = 0.202970E-03, xnorm = 0.356280E-03, THR = 0.723122E-07)
Error went down by 67.76%
Error of red space iteration 20: 0.0000025467 (mu = -0.20, xmax = 0.202701E-03, xnorm = 0.355452E-03, THR = 0.723122E-07)
Error of red space iteration 21: 0.0000014373 (mu = -0.20, xmax = 0.202674E-03, xnorm = 0.355211E-03, THR = 0.723122E-07)
Error of red space iteration 22: 0.0000009984 (mu = -0.20, xmax = 0.202681E-03, xnorm = 0.355124E-03, THR = 0.723122E-07)
Error went down by 60.80%
Error of red space iteration 23: 0.0000006027 (mu = -0.20, xmax = 0.202684E-03, xnorm = 0.355097E-03, THR = 0.723122E-07)
Error of red space iteration 24: 0.0000002874 (mu = -0.20, xmax = 0.202686E-03, xnorm = 0.355087E-03, THR = 0.723122E-07)
Error of red space iteration 25: 0.0000001029 (mu = -0.20, xmax = 0.202687E-03, xnorm = 0.355082E-03, THR = 0.723122E-07)
Error went down by 82.93%
Error of red space iteration 26: 0.0000000483 (mu = -0.20, xmax = 0.202688E-03, xnorm = 0.355080E-03, THR = 0.723122E-07)
Newton equations converged in 26 iterations!
No. of matmuls in get_density: 283
>>> CPU Time used in SCF iteration is 39 minutes 22 seconds
>>> wall Time used in SCF iteration is 1 hour 18 minutes 45 seconds
** Get Fock matrix number 91
The Coulomb energy contribution 9530.71692879285
The Exchange energy contribution -91.2084643348588
The Fock energy contribution -9439.50846445766
KS electrons/energy: 429.99995344078371 -287.59542522640095 rel.err:-0.11E-06
0.60000 (xnorm) 0.00020 0.00036 0.20 0.8439 1.0000 6 90 %%%
Trust radius based on max norm!
% Expand trust-radius by a factor 1.20000000000000 h(old), h(new):
0.600000000000000 0.720000000000000
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
91 -2817.3882257383 -0.00000004295 0.00 0.00000 0.20 7.10E-05 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110197 sparsity: 99.952 %
Matrix AO F has nnz= 2069343 sparsity: 98.017 %
Matrix OAO D has nnz= 2110905 sparsity: 99.986 %
Matrix OAO F has nnz= 2111181 sparsity: 99.999 %
** Get new density
OAO gradnorm 7.102908169846566E-005
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141838 au
-E(HOMO): -0.161000 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019161 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0001050211 (mu = 0.00, xmax = 0.150235E-03, xnorm = 0.241185E-03, THR = 0.710291E-07)
Error of red space iteration 2: 0.0000890205 (mu = 0.00, xmax = 0.197186E-03, xnorm = 0.325408E-03, THR = 0.710291E-07)
Error of red space iteration 3: 0.0000914541 (mu = 0.00, xmax = 0.278363E-03, xnorm = 0.463446E-03, THR = 0.710291E-07)
Error of red space iteration 4: 0.0000969537 (mu = 0.00, xmax = 0.446104E-03, xnorm = 0.753115E-03, THR = 0.710291E-07)
Error went down by -8.91%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0001889306 (mu = -0.10, xmax = 0.190332E-03, xnorm = 0.364286E-03, THR = 0.710291E-07)
Error of red space iteration 6: 0.0000454516 (mu = -0.10, xmax = 0.218128E-03, xnorm = 0.371769E-03, THR = 0.710291E-07)
Error of red space iteration 7: 0.0000286781 (mu = -0.10, xmax = 0.356458E-03, xnorm = 0.615715E-03, THR = 0.710291E-07)
Error went down by 84.82%
Error of red space iteration 8: 0.0000454139 (mu = -0.10, xmax = 0.381688E-03, xnorm = 0.664479E-03, THR = 0.710291E-07)
Error of red space iteration 9: 0.0000187417 (mu = -0.10, xmax = 0.387964E-03, xnorm = 0.677353E-03, THR = 0.710291E-07)
Error of red space iteration 10: 0.0000058952 (mu = -0.10, xmax = 0.390288E-03, xnorm = 0.682461E-03, THR = 0.710291E-07)
Error went down by 87.02%
Error of red space iteration 11: 0.0000031146 (mu = -0.10, xmax = 0.391103E-03, xnorm = 0.684380E-03, THR = 0.710291E-07)
Error of red space iteration 12: 0.0000028492 (mu = -0.10, xmax = 0.391233E-03, xnorm = 0.685082E-03, THR = 0.710291E-07)
Error of red space iteration 13: 0.0000020827 (mu = -0.10, xmax = 0.391273E-03, xnorm = 0.685291E-03, THR = 0.710291E-07)
Error went down by 33.13%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 14: 0.0000677097 (mu = -0.20, xmax = 0.323614E-03, xnorm = 0.581756E-03, THR = 0.710291E-07)
Error of red space iteration 15: 0.0000424965 (mu = -0.20, xmax = 0.289615E-03, xnorm = 0.515058E-03, THR = 0.710291E-07)
Error of red space iteration 16: 0.0000314374 (mu = -0.20, xmax = 0.225389E-03, xnorm = 0.401453E-03, THR = 0.710291E-07)
Error went down by 53.57%
Error of red space iteration 17: 0.0000225358 (mu = -0.20, xmax = 0.204387E-03, xnorm = 0.361187E-03, THR = 0.710291E-07)
Error of red space iteration 18: 0.0000214767 (mu = -0.20, xmax = 0.200445E-03, xnorm = 0.352613E-03, THR = 0.710291E-07)
Error of red space iteration 19: 0.0000072784 (mu = -0.20, xmax = 0.199390E-03, xnorm = 0.349993E-03, THR = 0.710291E-07)
Error went down by 67.70%
Error of red space iteration 20: 0.0000025246 (mu = -0.20, xmax = 0.199126E-03, xnorm = 0.349180E-03, THR = 0.710291E-07)
Error of red space iteration 21: 0.0000014382 (mu = -0.20, xmax = 0.199102E-03, xnorm = 0.348946E-03, THR = 0.710291E-07)
Error of red space iteration 22: 0.0000010033 (mu = -0.20, xmax = 0.199109E-03, xnorm = 0.348863E-03, THR = 0.710291E-07)
Error went down by 60.26%
Error of red space iteration 23: 0.0000005959 (mu = -0.20, xmax = 0.199113E-03, xnorm = 0.348838E-03, THR = 0.710291E-07)
Error of red space iteration 24: 0.0000002773 (mu = -0.20, xmax = 0.199116E-03, xnorm = 0.348829E-03, THR = 0.710291E-07)
Error of red space iteration 25: 0.0000000984 (mu = -0.20, xmax = 0.199117E-03, xnorm = 0.348826E-03, THR = 0.710291E-07)
Error went down by 83.49%
Error of red space iteration 26: 0.0000000466 (mu = -0.20, xmax = 0.199118E-03, xnorm = 0.348825E-03, THR = 0.710291E-07)
Newton equations converged in 26 iterations!
No. of matmuls in get_density: 283
>>> CPU Time used in SCF iteration is 39 minutes 23 seconds
>>> wall Time used in SCF iteration is 1 hour 18 minutes 47 seconds
** Get Fock matrix number 92
The Coulomb energy contribution 9530.71678277095
The Exchange energy contribution -91.2084652166361
The Fock energy contribution -9439.50831756087
KS electrons/energy: 429.99995344056919 -287.59542472980172 rel.err:-0.11E-06
0.60000 (xnorm) 0.00020 0.00035 0.20 1.0599 1.0000 6 91 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
92 -2817.3882257903 -0.00000005205 0.00 0.00000 0.20 6.98E-05 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110225 sparsity: 99.953 %
Matrix AO F has nnz= 2069317 sparsity: 98.016 %
Matrix OAO D has nnz= 2110919 sparsity: 99.986 %
Matrix OAO F has nnz= 2111181 sparsity: 99.999 %
** Get new density
OAO gradnorm 6.978496676052654E-005
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141840 au
-E(HOMO): -0.160997 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019157 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0001031803 (mu = 0.00, xmax = 0.147588E-03, xnorm = 0.236932E-03, THR = 0.697850E-07)
Error of red space iteration 2: 0.0000874620 (mu = 0.00, xmax = 0.193702E-03, xnorm = 0.319651E-03, THR = 0.697850E-07)
Error of red space iteration 3: 0.0000898527 (mu = 0.00, xmax = 0.273346E-03, xnorm = 0.455077E-03, THR = 0.697850E-07)
Error of red space iteration 4: 0.0000953063 (mu = 0.00, xmax = 0.437558E-03, xnorm = 0.738638E-03, THR = 0.697850E-07)
Error went down by -8.97%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0001860739 (mu = -0.10, xmax = 0.186779E-03, xnorm = 0.357477E-03, THR = 0.697850E-07)
Error of red space iteration 6: 0.0000448513 (mu = -0.10, xmax = 0.214005E-03, xnorm = 0.364712E-03, THR = 0.697850E-07)
Error of red space iteration 7: 0.0000286117 (mu = -0.10, xmax = 0.350146E-03, xnorm = 0.604783E-03, THR = 0.697850E-07)
Error went down by 84.62%
Error of red space iteration 8: 0.0000454292 (mu = -0.10, xmax = 0.374930E-03, xnorm = 0.652667E-03, THR = 0.697850E-07)
Error of red space iteration 9: 0.0000182484 (mu = -0.10, xmax = 0.381191E-03, xnorm = 0.665497E-03, THR = 0.697850E-07)
Error of red space iteration 10: 0.0000057381 (mu = -0.10, xmax = 0.383489E-03, xnorm = 0.670550E-03, THR = 0.697850E-07)
Error went down by 87.37%
Error of red space iteration 11: 0.0000031008 (mu = -0.10, xmax = 0.384283E-03, xnorm = 0.672424E-03, THR = 0.697850E-07)
Error of red space iteration 12: 0.0000028679 (mu = -0.10, xmax = 0.384405E-03, xnorm = 0.673104E-03, THR = 0.697850E-07)
Error of red space iteration 13: 0.0000020603 (mu = -0.10, xmax = 0.384441E-03, xnorm = 0.673304E-03, THR = 0.697850E-07)
Error went down by 33.56%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 14: 0.0000665261 (mu = -0.20, xmax = 0.317962E-03, xnorm = 0.571575E-03, THR = 0.697850E-07)
Error of red space iteration 15: 0.0000417547 (mu = -0.20, xmax = 0.284550E-03, xnorm = 0.506035E-03, THR = 0.697850E-07)
Error of red space iteration 16: 0.0000309020 (mu = -0.20, xmax = 0.221441E-03, xnorm = 0.394412E-03, THR = 0.697850E-07)
Error went down by 53.55%
Error of red space iteration 17: 0.0000221580 (mu = -0.20, xmax = 0.200804E-03, xnorm = 0.354849E-03, THR = 0.697850E-07)
Error of red space iteration 18: 0.0000211020 (mu = -0.20, xmax = 0.196930E-03, xnorm = 0.346423E-03, THR = 0.697850E-07)
Error of red space iteration 19: 0.0000071524 (mu = -0.20, xmax = 0.195893E-03, xnorm = 0.343847E-03, THR = 0.697850E-07)
Error went down by 67.72%
Error of red space iteration 20: 0.0000024875 (mu = -0.20, xmax = 0.195633E-03, xnorm = 0.343048E-03, THR = 0.697850E-07)
Error of red space iteration 21: 0.0000014218 (mu = -0.20, xmax = 0.195609E-03, xnorm = 0.342817E-03, THR = 0.697850E-07)
Error of red space iteration 22: 0.0000009934 (mu = -0.20, xmax = 0.195615E-03, xnorm = 0.342734E-03, THR = 0.697850E-07)
Error went down by 60.07%
Error of red space iteration 23: 0.0000005877 (mu = -0.20, xmax = 0.195619E-03, xnorm = 0.342708E-03, THR = 0.697850E-07)
Error of red space iteration 24: 0.0000002727 (mu = -0.20, xmax = 0.195621E-03, xnorm = 0.342699E-03, THR = 0.697850E-07)
Error of red space iteration 25: 0.0000000977 (mu = -0.20, xmax = 0.195623E-03, xnorm = 0.342695E-03, THR = 0.697850E-07)
Error went down by 83.38%
Error of red space iteration 26: 0.0000000467 (mu = -0.20, xmax = 0.195623E-03, xnorm = 0.342693E-03, THR = 0.697850E-07)
Newton equations converged in 26 iterations!
No. of matmuls in get_density: 283
>>> CPU Time used in SCF iteration is 38 minutes 26 seconds
>>> wall Time used in SCF iteration is 1 hour 16 minutes 53 seconds
** Get Fock matrix number 93
The Coulomb energy contribution 9530.71664815448
The Exchange energy contribution -91.2084662937870
The Fock energy contribution -9439.50818187363
KS electrons/energy: 429.99995344038098 -287.59542482077018 rel.err:-0.11E-06
0.60000 (xnorm) 0.00020 0.00034 0.20 1.0638 1.0000 6 92 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
93 -2817.3882258407 -0.00000005042 0.00 0.00000 0.20 6.86E-05 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110225 sparsity: 99.953 %
Matrix AO F has nnz= 2069233 sparsity: 98.012 %
Matrix OAO D has nnz= 2110935 sparsity: 99.987 %
Matrix OAO F has nnz= 2111181 sparsity: 99.999 %
** Get new density
OAO gradnorm 6.855425649002816E-005
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141841 au
-E(HOMO): -0.160994 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019153 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0001013586 (mu = 0.00, xmax = 0.144993E-03, xnorm = 0.232767E-03, THR = 0.685543E-07)
Error of red space iteration 2: 0.0000859007 (mu = 0.00, xmax = 0.190291E-03, xnorm = 0.314022E-03, THR = 0.685543E-07)
Error of red space iteration 3: 0.0000881400 (mu = 0.00, xmax = 0.268605E-03, xnorm = 0.447193E-03, THR = 0.685543E-07)
Error of red space iteration 4: 0.0000929627 (mu = 0.00, xmax = 0.431978E-03, xnorm = 0.729313E-03, THR = 0.685543E-07)
Error went down by -8.22%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0001779882 (mu = -0.10, xmax = 0.182598E-03, xnorm = 0.349601E-03, THR = 0.685543E-07)
Error of red space iteration 6: 0.0000436120 (mu = -0.10, xmax = 0.210812E-03, xnorm = 0.359318E-03, THR = 0.685543E-07)
Error of red space iteration 7: 0.0000277140 (mu = -0.10, xmax = 0.344150E-03, xnorm = 0.594440E-03, THR = 0.685543E-07)
Error went down by 84.43%
Error of red space iteration 8: 0.0000441289 (mu = -0.10, xmax = 0.368468E-03, xnorm = 0.641469E-03, THR = 0.685543E-07)
Error of red space iteration 9: 0.0000179359 (mu = -0.10, xmax = 0.374499E-03, xnorm = 0.653832E-03, THR = 0.685543E-07)
Error of red space iteration 10: 0.0000056185 (mu = -0.10, xmax = 0.376754E-03, xnorm = 0.658782E-03, THR = 0.685543E-07)
Error went down by 87.27%
Error of red space iteration 11: 0.0000031460 (mu = -0.10, xmax = 0.377526E-03, xnorm = 0.660607E-03, THR = 0.685543E-07)
Error of red space iteration 12: 0.0000030551 (mu = -0.10, xmax = 0.377650E-03, xnorm = 0.661276E-03, THR = 0.685543E-07)
Error of red space iteration 13: 0.0000020258 (mu = -0.10, xmax = 0.377688E-03, xnorm = 0.661478E-03, THR = 0.685543E-07)
Error went down by 35.61%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 14: 0.0000653566 (mu = -0.20, xmax = 0.312379E-03, xnorm = 0.561540E-03, THR = 0.685543E-07)
Error of red space iteration 15: 0.0000410212 (mu = -0.20, xmax = 0.279561E-03, xnorm = 0.497161E-03, THR = 0.685543E-07)
Error of red space iteration 16: 0.0000303029 (mu = -0.20, xmax = 0.217568E-03, xnorm = 0.387512E-03, THR = 0.685543E-07)
Error went down by 53.63%
Error of red space iteration 17: 0.0000215688 (mu = -0.20, xmax = 0.197282E-03, xnorm = 0.348624E-03, THR = 0.685543E-07)
Error of red space iteration 18: 0.0000205742 (mu = -0.20, xmax = 0.193468E-03, xnorm = 0.340328E-03, THR = 0.685543E-07)
Error of red space iteration 19: 0.0000070770 (mu = -0.20, xmax = 0.192454E-03, xnorm = 0.337809E-03, THR = 0.685543E-07)
Error went down by 67.19%
Error of red space iteration 20: 0.0000024915 (mu = -0.20, xmax = 0.192200E-03, xnorm = 0.337028E-03, THR = 0.685543E-07)
Error of red space iteration 21: 0.0000014609 (mu = -0.20, xmax = 0.192176E-03, xnorm = 0.336801E-03, THR = 0.685543E-07)
Error of red space iteration 22: 0.0000010263 (mu = -0.20, xmax = 0.192182E-03, xnorm = 0.336720E-03, THR = 0.685543E-07)
Error went down by 58.81%
Error of red space iteration 23: 0.0000005805 (mu = -0.20, xmax = 0.192186E-03, xnorm = 0.336694E-03, THR = 0.685543E-07)
Error of red space iteration 24: 0.0000002549 (mu = -0.20, xmax = 0.192188E-03, xnorm = 0.336685E-03, THR = 0.685543E-07)
Error of red space iteration 25: 0.0000000913 (mu = -0.20, xmax = 0.192189E-03, xnorm = 0.336681E-03, THR = 0.685543E-07)
Error went down by 84.27%
Error of red space iteration 26: 0.0000000455 (mu = -0.20, xmax = 0.192190E-03, xnorm = 0.336679E-03, THR = 0.685543E-07)
Newton equations converged in 26 iterations!
No. of matmuls in get_density: 283
>>> CPU Time used in SCF iteration is 38 minutes 27 seconds
>>> wall Time used in SCF iteration is 1 hour 16 minutes 55 seconds
** Get Fock matrix number 94
The Coulomb energy contribution 9530.71651327989
The Exchange energy contribution -91.2084670436063
The Fock energy contribution -9439.50804624683
KS electrons/energy: 429.99995344022352 -287.59542410751237 rel.err:-0.11E-06
0.60000 (xnorm) 0.00019 0.00034 0.20 1.0401 1.0000 6 93 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
94 -2817.3882258883 -0.00000004758 0.00 0.00000 0.20 6.74E-05 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110235 sparsity: 99.954 %
Matrix AO F has nnz= 2069167 sparsity: 98.009 %
Matrix OAO D has nnz= 2110929 sparsity: 99.987 %
Matrix OAO F has nnz= 2111179 sparsity: 99.999 %
** Get new density
OAO gradnorm 6.735303910961707E-005
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141842 au
-E(HOMO): -0.160991 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019149 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0000995989 (mu = 0.00, xmax = 0.142454E-03, xnorm = 0.228690E-03, THR = 0.673530E-07)
Error of red space iteration 2: 0.0000844449 (mu = 0.00, xmax = 0.186948E-03, xnorm = 0.308505E-03, THR = 0.673530E-07)
Error of red space iteration 3: 0.0000868015 (mu = 0.00, xmax = 0.263617E-03, xnorm = 0.438875E-03, THR = 0.673530E-07)
Error of red space iteration 4: 0.0000924004 (mu = 0.00, xmax = 0.420223E-03, xnorm = 0.709288E-03, THR = 0.673530E-07)
Error went down by -9.42%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0001826491 (mu = -0.10, xmax = 0.180599E-03, xnorm = 0.345565E-03, THR = 0.673530E-07)
Error of red space iteration 6: 0.0000438050 (mu = -0.10, xmax = 0.205861E-03, xnorm = 0.350784E-03, THR = 0.673530E-07)
Error of red space iteration 7: 0.0000283098 (mu = -0.10, xmax = 0.337807E-03, xnorm = 0.583451E-03, THR = 0.673530E-07)
Error went down by 84.50%
Error of red space iteration 8: 0.0000447185 (mu = -0.10, xmax = 0.361751E-03, xnorm = 0.629666E-03, THR = 0.673530E-07)
Error of red space iteration 9: 0.0000175712 (mu = -0.10, xmax = 0.367990E-03, xnorm = 0.642438E-03, THR = 0.673530E-07)
Error of red space iteration 10: 0.0000055873 (mu = -0.10, xmax = 0.370232E-03, xnorm = 0.647366E-03, THR = 0.673530E-07)
Error went down by 87.51%
Error of red space iteration 11: 0.0000030028 (mu = -0.10, xmax = 0.371005E-03, xnorm = 0.649189E-03, THR = 0.673530E-07)
Error of red space iteration 12: 0.0000028042 (mu = -0.10, xmax = 0.371117E-03, xnorm = 0.649833E-03, THR = 0.673530E-07)
Error of red space iteration 13: 0.0000020342 (mu = -0.10, xmax = 0.371147E-03, xnorm = 0.650016E-03, THR = 0.673530E-07)
Error went down by 32.26%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 14: 0.0000642288 (mu = -0.20, xmax = 0.306964E-03, xnorm = 0.551801E-03, THR = 0.673530E-07)
Error of red space iteration 15: 0.0000403131 (mu = -0.20, xmax = 0.274702E-03, xnorm = 0.488518E-03, THR = 0.673530E-07)
Error of red space iteration 16: 0.0000298443 (mu = -0.20, xmax = 0.213766E-03, xnorm = 0.380740E-03, THR = 0.673530E-07)
Error went down by 53.53%
Error of red space iteration 17: 0.0000214370 (mu = -0.20, xmax = 0.193844E-03, xnorm = 0.342548E-03, THR = 0.673530E-07)
Error of red space iteration 18: 0.0000204031 (mu = -0.20, xmax = 0.190104E-03, xnorm = 0.334415E-03, THR = 0.673530E-07)
Error of red space iteration 19: 0.0000069076 (mu = -0.20, xmax = 0.189101E-03, xnorm = 0.331923E-03, THR = 0.673530E-07)
Error went down by 67.78%
Error of red space iteration 20: 0.0000023977 (mu = -0.20, xmax = 0.188848E-03, xnorm = 0.331148E-03, THR = 0.673530E-07)
Error of red space iteration 21: 0.0000013565 (mu = -0.20, xmax = 0.188823E-03, xnorm = 0.330921E-03, THR = 0.673530E-07)
Error of red space iteration 22: 0.0000009425 (mu = -0.20, xmax = 0.188828E-03, xnorm = 0.330840E-03, THR = 0.673530E-07)
Error went down by 60.69%
Error of red space iteration 23: 0.0000005683 (mu = -0.20, xmax = 0.188831E-03, xnorm = 0.330814E-03, THR = 0.673530E-07)
Error of red space iteration 24: 0.0000002695 (mu = -0.20, xmax = 0.188832E-03, xnorm = 0.330805E-03, THR = 0.673530E-07)
Error of red space iteration 25: 0.0000001004 (mu = -0.20, xmax = 0.188833E-03, xnorm = 0.330800E-03, THR = 0.673530E-07)
Error went down by 82.33%
Error of red space iteration 26: 0.0000000510 (mu = -0.20, xmax = 0.188833E-03, xnorm = 0.330798E-03, THR = 0.673530E-07)
Newton equations converged in 26 iterations!
No. of matmuls in get_density: 283
>>> CPU Time used in SCF iteration is 38 minutes 26 seconds
>>> wall Time used in SCF iteration is 1 hour 16 minutes 53 seconds
** Get Fock matrix number 95
The Coulomb energy contribution 9530.71638297361
The Exchange energy contribution -91.2084682447625
The Fock energy contribution -9439.50791473948
KS electrons/energy: 429.99995344000945 -287.59542469247492 rel.err:-0.11E-06
0.60000 (xnorm) 0.00019 0.00033 0.20 1.0336 1.0000 6 94 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
95 -2817.3882259340 -0.00000004564 0.00 0.00000 0.20 6.62E-05 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110229 sparsity: 99.954 %
Matrix AO F has nnz= 2069031 sparsity: 98.002 %
Matrix OAO D has nnz= 2110947 sparsity: 99.988 %
Matrix OAO F has nnz= 2111181 sparsity: 99.999 %
** Get new density
OAO gradnorm 6.617881435140451E-005
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141843 au
-E(HOMO): -0.160988 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019145 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0000978403 (mu = 0.00, xmax = 0.139970E-03, xnorm = 0.224698E-03, THR = 0.661788E-07)
Error of red space iteration 2: 0.0000829226 (mu = 0.00, xmax = 0.183712E-03, xnorm = 0.303158E-03, THR = 0.661788E-07)
Error of red space iteration 3: 0.0000849648 (mu = 0.00, xmax = 0.259298E-03, xnorm = 0.431685E-03, THR = 0.661788E-07)
Error of red space iteration 4: 0.0000889237 (mu = 0.00, xmax = 0.418348E-03, xnorm = 0.706334E-03, THR = 0.661788E-07)
Error went down by -7.24%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0001672383 (mu = -0.10, xmax = 0.175238E-03, xnorm = 0.335624E-03, THR = 0.661788E-07)
Error of red space iteration 6: 0.0000416216 (mu = -0.10, xmax = 0.203754E-03, xnorm = 0.347294E-03, THR = 0.661788E-07)
Error of red space iteration 7: 0.0000251246 (mu = -0.10, xmax = 0.332395E-03, xnorm = 0.574111E-03, THR = 0.661788E-07)
Error went down by 84.98%
Error of red space iteration 8: 0.0000395816 (mu = -0.10, xmax = 0.356207E-03, xnorm = 0.620249E-03, THR = 0.661788E-07)
Error of red space iteration 9: 0.0000179182 (mu = -0.10, xmax = 0.361580E-03, xnorm = 0.631284E-03, THR = 0.661788E-07)
Error of red space iteration 10: 0.0000056892 (mu = -0.10, xmax = 0.363722E-03, xnorm = 0.635973E-03, THR = 0.661788E-07)
Error went down by 85.63%
Error of red space iteration 11: 0.0000036599 (mu = -0.10, xmax = 0.364439E-03, xnorm = 0.637683E-03, THR = 0.661788E-07)
Error of red space iteration 12: 0.0000035354 (mu = -0.10, xmax = 0.364574E-03, xnorm = 0.638335E-03, THR = 0.661788E-07)
Error of red space iteration 13: 0.0000017927 (mu = -0.10, xmax = 0.364618E-03, xnorm = 0.638548E-03, THR = 0.661788E-07)
Error went down by 51.02%
Error of red space iteration 14: 0.0000006764 (mu = -0.10, xmax = 0.364671E-03, xnorm = 0.638710E-03, THR = 0.661788E-07)
Error of red space iteration 15: 0.0000004570 (mu = -0.10, xmax = 0.364677E-03, xnorm = 0.638770E-03, THR = 0.661788E-07)
Error of red space iteration 16: 0.0000003336 (mu = -0.10, xmax = 0.364677E-03, xnorm = 0.638795E-03, THR = 0.661788E-07)
Error went down by 50.68%
Error of red space iteration 17: 0.0000002671 (mu = -0.10, xmax = 0.364685E-03, xnorm = 0.638820E-03, THR = 0.661788E-07)
Error of red space iteration 18: 0.0000001292 (mu = -0.10, xmax = 0.364694E-03, xnorm = 0.638840E-03, THR = 0.661788E-07)
Error of red space iteration 19: 0.0000000879 (mu = -0.10, xmax = 0.364700E-03, xnorm = 0.638854E-03, THR = 0.661788E-07)
Error went down by 67.07%
Error of red space iteration 20: 0.0000000648 (mu = -0.10, xmax = 0.364704E-03, xnorm = 0.638864E-03, THR = 0.661788E-07)
Newton equations converged in 20 iterations!
No. of matmuls in get_density: 223
>>> CPU Time used in SCF iteration is 37 minutes 25 seconds
>>> wall Time used in SCF iteration is 1 hour 14 minutes 52 seconds
** Get Fock matrix number 96
The Coulomb energy contribution 9530.71613146103
The Exchange energy contribution -91.2084696423356
The Fock energy contribution -9439.50766182982
KS electrons/energy: 429.99995343969147 -287.59542338649635 rel.err:-0.11E-06
0.60000 (xnorm) 0.00036 0.00064 0.10 0.9356 1.0000 6 95 %%%
Trust radius based on max norm!
% Expand trust-radius by a factor 1.20000000000000 h(old), h(new):
0.600000000000000 0.720000000000000
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
96 -2817.3882260117 -0.00000007774 0.00 0.00000 0.10 6.39E-05 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110213 sparsity: 99.953 %
Matrix AO F has nnz= 2068925 sparsity: 97.997 %
Matrix OAO D has nnz= 2110939 sparsity: 99.987 %
Matrix OAO F has nnz= 2111183 sparsity: 99.999 %
** Get new density
OAO gradnorm 6.393921129598663E-005
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141845 au
-E(HOMO): -0.160983 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019138 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0000944496 (mu = 0.00, xmax = 0.135180E-03, xnorm = 0.217021E-03, THR = 0.639392E-07)
Error of red space iteration 2: 0.0000800597 (mu = 0.00, xmax = 0.177431E-03, xnorm = 0.292795E-03, THR = 0.639392E-07)
Error of red space iteration 3: 0.0000815267 (mu = 0.00, xmax = 0.250658E-03, xnorm = 0.417331E-03, THR = 0.639392E-07)
Error of red space iteration 4: 0.0000852889 (mu = 0.00, xmax = 0.408921E-03, xnorm = 0.690598E-03, THR = 0.639392E-07)
Error went down by -6.53%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0001491004 (mu = -0.10, xmax = 0.166707E-03, xnorm = 0.319553E-03, THR = 0.639392E-07)
Error of red space iteration 6: 0.0000393144 (mu = -0.10, xmax = 0.198012E-03, xnorm = 0.337589E-03, THR = 0.639392E-07)
Error of red space iteration 7: 0.0000189442 (mu = -0.10, xmax = 0.321550E-03, xnorm = 0.555427E-03, THR = 0.639392E-07)
Error went down by 87.29%
Error of red space iteration 8: 0.0000316182 (mu = -0.10, xmax = 0.345147E-03, xnorm = 0.601267E-03, THR = 0.639392E-07)
Error of red space iteration 9: 0.0000175915 (mu = -0.10, xmax = 0.349424E-03, xnorm = 0.610201E-03, THR = 0.639392E-07)
Error of red space iteration 10: 0.0000059499 (mu = -0.10, xmax = 0.351365E-03, xnorm = 0.614378E-03, THR = 0.639392E-07)
Error went down by 81.18%
Error of red space iteration 11: 0.0000027185 (mu = -0.10, xmax = 0.352003E-03, xnorm = 0.615955E-03, THR = 0.639392E-07)
Error of red space iteration 12: 0.0000023789 (mu = -0.10, xmax = 0.352128E-03, xnorm = 0.616581E-03, THR = 0.639392E-07)
Error of red space iteration 13: 0.0000020685 (mu = -0.10, xmax = 0.352187E-03, xnorm = 0.616788E-03, THR = 0.639392E-07)
Error went down by 23.91%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 14: 0.0000609135 (mu = -0.20, xmax = 0.291294E-03, xnorm = 0.523607E-03, THR = 0.639392E-07)
Error of red space iteration 15: 0.0000382238 (mu = -0.20, xmax = 0.260674E-03, xnorm = 0.463556E-03, THR = 0.639392E-07)
Error of red space iteration 16: 0.0000283295 (mu = -0.20, xmax = 0.202854E-03, xnorm = 0.361295E-03, THR = 0.639392E-07)
Error went down by 53.49%
Error of red space iteration 17: 0.0000203439 (mu = -0.20, xmax = 0.183985E-03, xnorm = 0.325118E-03, THR = 0.639392E-07)
Error of red space iteration 18: 0.0000192751 (mu = -0.20, xmax = 0.180431E-03, xnorm = 0.317394E-03, THR = 0.639392E-07)
Error of red space iteration 19: 0.0000065795 (mu = -0.20, xmax = 0.179474E-03, xnorm = 0.315018E-03, THR = 0.639392E-07)
Error went down by 67.66%
Error of red space iteration 20: 0.0000022891 (mu = -0.20, xmax = 0.179233E-03, xnorm = 0.314282E-03, THR = 0.639392E-07)
Error of red space iteration 21: 0.0000012574 (mu = -0.20, xmax = 0.179209E-03, xnorm = 0.314067E-03, THR = 0.639392E-07)
Error of red space iteration 22: 0.0000008690 (mu = -0.20, xmax = 0.179214E-03, xnorm = 0.313990E-03, THR = 0.639392E-07)
Error went down by 62.04%
Error of red space iteration 23: 0.0000005405 (mu = -0.20, xmax = 0.179217E-03, xnorm = 0.313966E-03, THR = 0.639392E-07)
Error of red space iteration 24: 0.0000002584 (mu = -0.20, xmax = 0.179218E-03, xnorm = 0.313957E-03, THR = 0.639392E-07)
Error of red space iteration 25: 0.0000000881 (mu = -0.20, xmax = 0.179220E-03, xnorm = 0.313954E-03, THR = 0.639392E-07)
Error went down by 83.69%
Error of red space iteration 26: 0.0000000398 (mu = -0.20, xmax = 0.179220E-03, xnorm = 0.313952E-03, THR = 0.639392E-07)
Newton equations converged in 26 iterations!
No. of matmuls in get_density: 283
>>> CPU Time used in SCF iteration is 38 minutes 34 seconds
>>> wall Time used in SCF iteration is 1 hour 17 minutes 10 seconds
** Get Fock matrix number 97
The Coulomb energy contribution 9530.71601387147
The Exchange energy contribution -91.2084707634803
The Fock energy contribution -9439.50754311822
KS electrons/energy: 429.99995343952060 -287.59542392338813 rel.err:-0.11E-06
0.60000 (xnorm) 0.00018 0.00031 0.20 1.0736 1.0000 6 96 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
97 -2817.3882260544 -0.00000004270 0.00 0.00000 0.20 6.28E-05 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110225 sparsity: 99.953 %
Matrix AO F has nnz= 2068847 sparsity: 97.993 %
Matrix OAO D has nnz= 2110929 sparsity: 99.987 %
Matrix OAO F has nnz= 2111179 sparsity: 99.999 %
** Get new density
OAO gradnorm 6.281532900134860E-005
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141846 au
-E(HOMO): -0.160980 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019135 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0000928714 (mu = 0.00, xmax = 0.132856E-03, xnorm = 0.213275E-03, THR = 0.628153E-07)
Error of red space iteration 2: 0.0000787138 (mu = 0.00, xmax = 0.174383E-03, xnorm = 0.287761E-03, THR = 0.628153E-07)
Error of red space iteration 3: 0.0000808163 (mu = 0.00, xmax = 0.245934E-03, xnorm = 0.409418E-03, THR = 0.628153E-07)
Error of red space iteration 4: 0.0000853785 (mu = 0.00, xmax = 0.393564E-03, xnorm = 0.664335E-03, THR = 0.628153E-07)
Error went down by -8.47%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0001643357 (mu = -0.10, xmax = 0.165845E-03, xnorm = 0.317679E-03, THR = 0.628153E-07)
Error of red space iteration 6: 0.0000407091 (mu = -0.10, xmax = 0.192146E-03, xnorm = 0.327412E-03, THR = 0.628153E-07)
Error of red space iteration 7: 0.0000269657 (mu = -0.10, xmax = 0.315362E-03, xnorm = 0.544660E-03, THR = 0.628153E-07)
Error went down by 83.59%
Error of red space iteration 8: 0.0000433516 (mu = -0.10, xmax = 0.337587E-03, xnorm = 0.587588E-03, THR = 0.628153E-07)
Error of red space iteration 9: 0.0000156681 (mu = -0.10, xmax = 0.343442E-03, xnorm = 0.599554E-03, THR = 0.628153E-07)
Error of red space iteration 10: 0.0000049734 (mu = -0.10, xmax = 0.345548E-03, xnorm = 0.604183E-03, THR = 0.628153E-07)
Error went down by 88.53%
Error of red space iteration 11: 0.0000030062 (mu = -0.10, xmax = 0.346226E-03, xnorm = 0.605812E-03, THR = 0.628153E-07)
Error of red space iteration 12: 0.0000029686 (mu = -0.10, xmax = 0.346313E-03, xnorm = 0.606375E-03, THR = 0.628153E-07)
Error of red space iteration 13: 0.0000018401 (mu = -0.10, xmax = 0.346331E-03, xnorm = 0.606530E-03, THR = 0.628153E-07)
Error went down by 38.79%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 14: 0.0000599442 (mu = -0.20, xmax = 0.286436E-03, xnorm = 0.514876E-03, THR = 0.628153E-07)
Error of red space iteration 15: 0.0000376300 (mu = -0.20, xmax = 0.256316E-03, xnorm = 0.455799E-03, THR = 0.628153E-07)
Error of red space iteration 16: 0.0000278659 (mu = -0.20, xmax = 0.199431E-03, xnorm = 0.355192E-03, THR = 0.628153E-07)
Error went down by 53.51%
Error of red space iteration 17: 0.0000199252 (mu = -0.20, xmax = 0.180823E-03, xnorm = 0.319526E-03, THR = 0.628153E-07)
Error of red space iteration 18: 0.0000189353 (mu = -0.20, xmax = 0.177325E-03, xnorm = 0.311919E-03, THR = 0.628153E-07)
Error of red space iteration 19: 0.0000064731 (mu = -0.20, xmax = 0.176390E-03, xnorm = 0.309597E-03, THR = 0.628153E-07)
Error went down by 67.51%
Error of red space iteration 20: 0.0000022922 (mu = -0.20, xmax = 0.176155E-03, xnorm = 0.308877E-03, THR = 0.628153E-07)
Error of red space iteration 21: 0.0000013449 (mu = -0.20, xmax = 0.176132E-03, xnorm = 0.308666E-03, THR = 0.628153E-07)
Error of red space iteration 22: 0.0000009458 (mu = -0.20, xmax = 0.176137E-03, xnorm = 0.308589E-03, THR = 0.628153E-07)
Error went down by 58.74%
Error of red space iteration 23: 0.0000005348 (mu = -0.20, xmax = 0.176140E-03, xnorm = 0.308565E-03, THR = 0.628153E-07)
Error of red space iteration 24: 0.0000002346 (mu = -0.20, xmax = 0.176141E-03, xnorm = 0.308556E-03, THR = 0.628153E-07)
Error of red space iteration 25: 0.0000000836 (mu = -0.20, xmax = 0.176142E-03, xnorm = 0.308552E-03, THR = 0.628153E-07)
Error went down by 84.36%
Error of red space iteration 26: 0.0000000400 (mu = -0.20, xmax = 0.176143E-03, xnorm = 0.308551E-03, THR = 0.628153E-07)
Newton equations converged in 26 iterations!
No. of matmuls in get_density: 283
>>> CPU Time used in SCF iteration is 38 minutes 28 seconds
>>> wall Time used in SCF iteration is 1 hour 16 minutes 58 seconds
** Get Fock matrix number 98
The Coulomb energy contribution 9530.71589080882
The Exchange energy contribution -91.2084714410913
The Fock energy contribution -9439.50741937666
KS electrons/energy: 429.99995343940878 -287.59542333050717 rel.err:-0.11E-06
0.60000 (xnorm) 0.00018 0.00031 0.20 0.8797 1.0000 6 97 %%%
Trust radius based on max norm!
% Expand trust-radius by a factor 1.20000000000000 h(old), h(new):
0.600000000000000 0.720000000000000
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
98 -2817.3882260882 -0.00000003380 0.00 0.00000 0.20 6.17E-05 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110229 sparsity: 99.954 %
Matrix AO F has nnz= 2068837 sparsity: 97.993 %
Matrix OAO D has nnz= 2110941 sparsity: 99.987 %
Matrix OAO F has nnz= 2111179 sparsity: 99.999 %
** Get new density
OAO gradnorm 6.172463965415181E-005
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141847 au
-E(HOMO): -0.160978 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019131 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0000912544 (mu = 0.00, xmax = 0.130561E-03, xnorm = 0.209592E-03, THR = 0.617246E-07)
Error of red space iteration 2: 0.0000773297 (mu = 0.00, xmax = 0.171364E-03, xnorm = 0.282778E-03, THR = 0.617246E-07)
Error of red space iteration 3: 0.0000792778 (mu = 0.00, xmax = 0.241757E-03, xnorm = 0.402468E-03, THR = 0.617246E-07)
Error of red space iteration 4: 0.0000831992 (mu = 0.00, xmax = 0.388790E-03, xnorm = 0.656360E-03, THR = 0.617246E-07)
Error went down by -7.59%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0001565150 (mu = -0.10, xmax = 0.162228E-03, xnorm = 0.310858E-03, THR = 0.617246E-07)
Error of red space iteration 6: 0.0000394603 (mu = -0.10, xmax = 0.189389E-03, xnorm = 0.322755E-03, THR = 0.617246E-07)
Error of red space iteration 7: 0.0000258271 (mu = -0.10, xmax = 0.310065E-03, xnorm = 0.535516E-03, THR = 0.617246E-07)
Error went down by 83.50%
Error of red space iteration 8: 0.0000418340 (mu = -0.10, xmax = 0.331938E-03, xnorm = 0.577818E-03, THR = 0.617246E-07)
Error of red space iteration 9: 0.0000154516 (mu = -0.10, xmax = 0.337495E-03, xnorm = 0.589181E-03, THR = 0.617246E-07)
Error of red space iteration 10: 0.0000048765 (mu = -0.10, xmax = 0.339563E-03, xnorm = 0.593719E-03, THR = 0.617246E-07)
Error went down by 88.34%
Error of red space iteration 11: 0.0000031440 (mu = -0.10, xmax = 0.340219E-03, xnorm = 0.595296E-03, THR = 0.617246E-07)
Error of red space iteration 12: 0.0000031305 (mu = -0.10, xmax = 0.340314E-03, xnorm = 0.595857E-03, THR = 0.617246E-07)
Error of red space iteration 13: 0.0000017580 (mu = -0.10, xmax = 0.340338E-03, xnorm = 0.596023E-03, THR = 0.617246E-07)
Error went down by 44.08%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 14: 0.0000589020 (mu = -0.20, xmax = 0.281483E-03, xnorm = 0.505962E-03, THR = 0.617246E-07)
Error of red space iteration 15: 0.0000369782 (mu = -0.20, xmax = 0.251898E-03, xnorm = 0.447935E-03, THR = 0.617246E-07)
Error of red space iteration 16: 0.0000272920 (mu = -0.20, xmax = 0.196026E-03, xnorm = 0.349123E-03, THR = 0.617246E-07)
Error went down by 53.67%
Error of red space iteration 17: 0.0000192950 (mu = -0.20, xmax = 0.177713E-03, xnorm = 0.314031E-03, THR = 0.617246E-07)
Error of red space iteration 18: 0.0000183987 (mu = -0.20, xmax = 0.174265E-03, xnorm = 0.306531E-03, THR = 0.617246E-07)
Error of red space iteration 19: 0.0000064405 (mu = -0.20, xmax = 0.173354E-03, xnorm = 0.304266E-03, THR = 0.617246E-07)
Error went down by 66.62%
Error of red space iteration 20: 0.0000023043 (mu = -0.20, xmax = 0.173123E-03, xnorm = 0.303561E-03, THR = 0.617246E-07)
Error of red space iteration 21: 0.0000013664 (mu = -0.20, xmax = 0.173100E-03, xnorm = 0.303353E-03, THR = 0.617246E-07)
Error of red space iteration 22: 0.0000009637 (mu = -0.20, xmax = 0.173104E-03, xnorm = 0.303276E-03, THR = 0.617246E-07)
Error went down by 58.18%
Error of red space iteration 23: 0.0000005272 (mu = -0.20, xmax = 0.173106E-03, xnorm = 0.303250E-03, THR = 0.617246E-07)
Error of red space iteration 24: 0.0000002236 (mu = -0.20, xmax = 0.173107E-03, xnorm = 0.303241E-03, THR = 0.617246E-07)
Error of red space iteration 25: 0.0000000813 (mu = -0.20, xmax = 0.173108E-03, xnorm = 0.303236E-03, THR = 0.617246E-07)
Error went down by 84.57%
Error of red space iteration 26: 0.0000000421 (mu = -0.20, xmax = 0.173108E-03, xnorm = 0.303234E-03, THR = 0.617246E-07)
Newton equations converged in 26 iterations!
No. of matmuls in get_density: 283
>>> CPU Time used in SCF iteration is 38 minutes 30 seconds
>>> wall Time used in SCF iteration is 1 hour 17 minutes 2 seconds
** Get Fock matrix number 99
The Coulomb energy contribution 9530.71577704447
The Exchange energy contribution -91.2084722912245
The Fock energy contribution -9439.50730475914
KS electrons/energy: 429.99995343924502 -287.59542327894701 rel.err:-0.11E-06
0.60000 (xnorm) 0.00017 0.00030 0.20 1.0412 1.0000 6 98 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
99 -2817.3882261268 -0.00000003863 0.00 0.00000 0.20 6.07E-05 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110199 sparsity: 99.952 %
Matrix AO F has nnz= 2068788 sparsity: 97.991 %
Matrix OAO D has nnz= 2110919 sparsity: 99.986 %
Matrix OAO F has nnz= 2111179 sparsity: 99.999 %
** Get new density
OAO gradnorm 6.065752007372969E-005
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141847 au
-E(HOMO): -0.160975 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019128 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0000896979 (mu = 0.00, xmax = 0.128315E-03, xnorm = 0.205985E-03, THR = 0.606575E-07)
Error of red space iteration 2: 0.0000760314 (mu = 0.00, xmax = 0.168393E-03, xnorm = 0.277871E-03, THR = 0.606575E-07)
Error of red space iteration 3: 0.0000779967 (mu = 0.00, xmax = 0.237508E-03, xnorm = 0.395391E-03, THR = 0.606575E-07)
Error of red space iteration 4: 0.0000823444 (mu = 0.00, xmax = 0.380475E-03, xnorm = 0.642253E-03, THR = 0.606575E-07)
Error went down by -8.30%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0001574514 (mu = -0.10, xmax = 0.159771E-03, xnorm = 0.306084E-03, THR = 0.606575E-07)
Error of red space iteration 6: 0.0000392114 (mu = -0.10, xmax = 0.185626E-03, xnorm = 0.316304E-03, THR = 0.606575E-07)
Error of red space iteration 7: 0.0000255800 (mu = -0.10, xmax = 0.304636E-03, xnorm = 0.526131E-03, THR = 0.606575E-07)
Error went down by 83.75%
Error of red space iteration 8: 0.0000411715 (mu = -0.10, xmax = 0.326200E-03, xnorm = 0.567796E-03, THR = 0.606575E-07)
Error of red space iteration 9: 0.0000152560 (mu = -0.10, xmax = 0.331749E-03, xnorm = 0.579143E-03, THR = 0.606575E-07)
Error of red space iteration 10: 0.0000048519 (mu = -0.10, xmax = 0.333777E-03, xnorm = 0.583597E-03, THR = 0.606575E-07)
Error went down by 88.22%
Error of red space iteration 11: 0.0000031409 (mu = -0.10, xmax = 0.334423E-03, xnorm = 0.585150E-03, THR = 0.606575E-07)
Error of red space iteration 12: 0.0000031978 (mu = -0.10, xmax = 0.334509E-03, xnorm = 0.585689E-03, THR = 0.606575E-07)
Error of red space iteration 13: 0.0000017221 (mu = -0.10, xmax = 0.334527E-03, xnorm = 0.585845E-03, THR = 0.606575E-07)
Error went down by 45.17%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 14: 0.0000578986 (mu = -0.20, xmax = 0.276674E-03, xnorm = 0.497318E-03, THR = 0.606575E-07)
Error of red space iteration 15: 0.0000363381 (mu = -0.20, xmax = 0.247590E-03, xnorm = 0.440271E-03, THR = 0.606575E-07)
Error of red space iteration 16: 0.0000266691 (mu = -0.20, xmax = 0.192654E-03, xnorm = 0.343112E-03, THR = 0.606575E-07)
Error went down by 53.94%
Error of red space iteration 17: 0.0000187374 (mu = -0.20, xmax = 0.174648E-03, xnorm = 0.308606E-03, THR = 0.606575E-07)
Error of red space iteration 18: 0.0000179902 (mu = -0.20, xmax = 0.171262E-03, xnorm = 0.301239E-03, THR = 0.606575E-07)
Error of red space iteration 19: 0.0000063654 (mu = -0.20, xmax = 0.170374E-03, xnorm = 0.299031E-03, THR = 0.606575E-07)
Error went down by 66.03%
Error of red space iteration 20: 0.0000022419 (mu = -0.20, xmax = 0.170149E-03, xnorm = 0.298341E-03, THR = 0.606575E-07)
Error of red space iteration 21: 0.0000012963 (mu = -0.20, xmax = 0.170126E-03, xnorm = 0.298138E-03, THR = 0.606575E-07)
Error of red space iteration 22: 0.0000009193 (mu = -0.20, xmax = 0.170131E-03, xnorm = 0.298064E-03, THR = 0.606575E-07)
Error went down by 58.99%
Error of red space iteration 23: 0.0000005219 (mu = -0.20, xmax = 0.170134E-03, xnorm = 0.298040E-03, THR = 0.606575E-07)
Error of red space iteration 24: 0.0000002266 (mu = -0.20, xmax = 0.170134E-03, xnorm = 0.298030E-03, THR = 0.606575E-07)
Error of red space iteration 25: 0.0000000820 (mu = -0.20, xmax = 0.170135E-03, xnorm = 0.298026E-03, THR = 0.606575E-07)
Error went down by 84.28%
Error of red space iteration 26: 0.0000000442 (mu = -0.20, xmax = 0.170136E-03, xnorm = 0.298024E-03, THR = 0.606575E-07)
Newton equations converged in 26 iterations!
No. of matmuls in get_density: 283
>>> CPU Time used in SCF iteration is 38 minutes 26 seconds
>>> wall Time used in SCF iteration is 1 hour 16 minutes 55 seconds
** Get Fock matrix number 100
The Coulomb energy contribution 9530.71566551062
The Exchange energy contribution -91.2084731029015
The Fock energy contribution -9439.50719241224
KS electrons/energy: 429.99995343910950 -287.59542317408784 rel.err:-0.11E-06
0.60000 (xnorm) 0.00017 0.00030 0.20 1.2461 1.0000 6 99 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.600000000000000 , resetting trust radius!
100 -2817.3882261715 -0.00000004466 0.00 0.00000 0.20 5.96E-05 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 2110229 sparsity: 99.954 %
Matrix AO F has nnz= 2068753 sparsity: 97.989 %
Matrix OAO D has nnz= 2110915 sparsity: 99.986 %
Matrix OAO F has nnz= 2111179 sparsity: 99.999 %
** Get new density
OAO gradnorm 5.961272853125975E-005
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.141848 au
-E(HOMO): -0.160973 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.019125 au
First mu: 0.000000000000000E+000
Error of red space iteration 1: 0.0000881598 (mu = 0.00, xmax = 0.126118E-03, xnorm = 0.202457E-03, THR = 0.596127E-07)
Error of red space iteration 2: 0.0000747675 (mu = 0.00, xmax = 0.165533E-03, xnorm = 0.273152E-03, THR = 0.596127E-07)
Error of red space iteration 3: 0.0000768238 (mu = 0.00, xmax = 0.233272E-03, xnorm = 0.388327E-03, THR = 0.596127E-07)
Error of red space iteration 4: 0.0000817332 (mu = 0.00, xmax = 0.370840E-03, xnorm = 0.625843E-03, THR = 0.596127E-07)
Error went down by -9.32%
Residual is not going down, increase level shift
Current level shift is 0.000000000000000E+000
New level shift set to: -0.100000000000000
Error of red space iteration 5: 0.0001607943 (mu = -0.10, xmax = 0.157502E-03, xnorm = 0.301627E-03, THR = 0.596127E-07)
Error of red space iteration 6: 0.0000393289 (mu = -0.10, xmax = 0.181443E-03, xnorm = 0.309093E-03, THR = 0.596127E-07)
Error of red space iteration 7: 0.0000258536 (mu = -0.10, xmax = 0.299284E-03, xnorm = 0.516860E-03, THR = 0.596127E-07)
Error went down by 83.92%
Error of red space iteration 8: 0.0000414500 (mu = -0.10, xmax = 0.320561E-03, xnorm = 0.557913E-03, THR = 0.596127E-07)
Error of red space iteration 9: 0.0000148273 (mu = -0.10, xmax = 0.326221E-03, xnorm = 0.569476E-03, THR = 0.596127E-07)
Error of red space iteration 10: 0.0000047861 (mu = -0.10, xmax = 0.328217E-03, xnorm = 0.573869E-03, THR = 0.596127E-07)
Error went down by 88.45%
Error of red space iteration 11: 0.0000030895 (mu = -0.10, xmax = 0.328844E-03, xnorm = 0.575382E-03, THR = 0.596127E-07)
Error of red space iteration 12: 0.0000031448 (mu = -0.10, xmax = 0.328908E-03, xnorm = 0.575880E-03, THR = 0.596127E-07)
Error of red space iteration 13: 0.0000017133 (mu = -0.10, xmax = 0.328912E-03, xnorm = 0.576010E-03, THR = 0.596127E-07)
Error went down by 44.55%
Residual is not going down, increase level shift
Current level shift is -0.100000000000000
New level shift set to: -0.200000000000000
Error of red space iteration 14: 0.0000569336 (mu = -0.20, xmax = 0.272023E-03, xnorm = 0.488960E-03, THR = 0.596127E-07)
Error of red space iteration 15: 0.0000357299 (mu = -0.20, xmax = 0.243400E-03, xnorm = 0.432822E-03, THR = 0.596127E-07)
Error of red space iteration 16: 0.0000263396 (mu = -0.20, xmax = 0.189345E-03, xnorm = 0.337220E-03, THR = 0.596127E-07)
Error went down by 53.74%
Error of red space iteration 17: 0.0000187710 (mu = -0.20, xmax = 0.171661E-03, xnorm = 0.303325E-03, THR = 0.596127E-07)
Error of red space iteration 18: 0.0000179805 (mu = -0.20, xmax = 0.168344E-03, xnorm = 0.296109E-03, THR = 0.596127E-07)
Error of red space iteration 19: 0.0000061485 (mu = -0.20, xmax = 0.167461E-03, xnorm = 0.293917E-03, THR = 0.596127E-07)
Error went down by 67.24%
Error of red space iteration 20: 0.0000021153 (mu = -0.20, xmax = 0.167239E-03, xnorm = 0.293235E-03, THR = 0.596127E-07)
Error of red space iteration 21: 0.0000011815 (mu = -0.20, xmax = 0.167219E-03, xnorm = 0.293038E-03, THR = 0.596127E-07)
Error of red space iteration 22: 0.0000008280 (mu = -0.20, xmax = 0.167225E-03, xnorm = 0.292967E-03, THR = 0.596127E-07)
Error went down by 60.86%
Error of red space iteration 23: 0.0000005039 (mu = -0.20, xmax = 0.167228E-03, xnorm = 0.292945E-03, THR = 0.596127E-07)
Error of red space iteration 24: 0.0000002378 (mu = -0.20, xmax = 0.167229E-03, xnorm = 0.292937E-03, THR = 0.596127E-07)
Error of red space iteration 25: 0.0000000826 (mu = -0.20, xmax = 0.167231E-03, xnorm = 0.292934E-03, THR = 0.596127E-07)
Error went down by 83.60%
Error of red space iteration 26: 0.0000000386 (mu = -0.20, xmax = 0.167231E-03, xnorm = 0.292933E-03, THR = 0.596127E-07)
Newton equations converged in 26 iterations!
No. of matmuls in get_density: 283
>>> CPU Time used in SCF iteration is 38 minutes 23 seconds
>>> wall Time used in SCF iteration is 1 hour 16 minutes 49 seconds
>>> CPU Time used in **ITER is 65 hours 59 minutes 29 seconds
>>> wall Time used in **ITER is 132 hours 2 minutes 18 seconds
Total no. of matmuls in SCF optimization: 33910
Postponing calculation of HOMO-LUMO gap to response part...
********************************************************
it dE(HF) exit RHshift RHinfo
********************************************************
1 0.00000000000 0.0000 0.0000 0.0000000
2 -4.04799888288 0.0000 2.0000 0.0000000
3 -1.97336875469 0.0000 0.0000 0.0000000
4 -0.18489422775 0.0000 0.6894 0.0000000
5 -0.01754428966 0.0000 0.2000 0.0000000
6 -0.00263170604 0.0000 1.6000 0.0000000
7 -0.00086134364 0.0000 0.2000 0.0000000
8 -0.00023913161 0.0000 0.2000 0.0000000
9 -0.00015839558 0.0000 0.2000 0.0000000
10 -0.00006504113 0.0000 0.1000 0.0000000
11 -0.00005217318 0.0000 0.8000 0.0000000
12 -0.00002866012 0.0000 0.2000 0.0000000
13 -0.00002297642 0.0000 0.2000 0.0000000
14 -0.00000761139 0.0000 0.8000 0.0000000
15 -0.00000261194 0.0000 1.6000 0.0000000
16 -0.00002984590 0.0000 0.1000 0.0000000
17 -0.00002286621 0.0000 0.1000 0.0000000
18 -0.00000274418 0.0000 1.6000 0.0000000
19 -0.00000147163 0.0000 1.6000 0.0000000
20 -0.00000256395 0.0000 0.8000 0.0000000
21 -0.00000127855 0.0000 1.6000 0.0000000
22 -0.00000894562 0.0000 0.2000 0.0000000
23 -0.00001446015 0.0000 0.1000 0.0000000
24 -0.00001157649 0.0000 0.1000 0.0000000
25 -0.00000945228 0.0000 0.1000 0.0000000
26 -0.00000773269 0.0000 0.1000 0.0000000
27 -0.00000647047 0.0000 0.1000 0.0000000
28 -0.00000290914 0.0000 0.2000 0.0000000
29 -0.00000499924 0.0000 0.1000 0.0000000
30 -0.00000225899 0.0000 0.2000 0.0000000
31 -0.00000209129 0.0000 0.2000 0.0000000
32 -0.00000193045 0.0000 0.2000 0.0000000
33 -0.00000180941 0.0000 0.2000 0.0000000
34 -0.00000164371 0.0000 0.2000 0.0000000
35 -0.00000154402 0.0000 0.2000 0.0000000
36 -0.00000144382 0.0000 0.2000 0.0000000
37 -0.00000132374 0.0000 0.2000 0.0000000
38 -0.00000125737 0.0000 0.2000 0.0000000
39 -0.00000117973 0.0000 0.2000 0.0000000
40 -0.00000109381 0.0000 0.2000 0.0000000
41 -0.00000102835 0.0000 0.2000 0.0000000
42 -0.00000097575 0.0000 0.2000 0.0000000
43 -0.00000090977 0.0000 0.2000 0.0000000
44 -0.00000085514 0.0000 0.2000 0.0000000
45 -0.00000081118 0.0000 0.2000 0.0000000
46 -0.00000144042 0.0000 0.1000 0.0000000
47 -0.00000129175 0.0000 0.1000 0.0000000
48 -0.00000117001 0.0000 0.1000 0.0000000
49 -0.00000053298 0.0000 0.2000 0.0000000
50 -0.00000101108 0.0000 0.1000 0.0000000
51 -0.00000046230 0.0000 0.2000 0.0000000
52 -0.00000084446 0.0000 0.1000 0.0000000
53 -0.00000020192 0.0000 0.4000 0.0000000
54 -0.00000076042 0.0000 0.1000 0.0000000
55 -0.00000004870 0.0000 1.6000 0.0000000
56 -0.00000036114 0.0000 0.2000 0.0000000
57 -0.00000062610 0.0000 0.1000 0.0000000
58 -0.00000060300 0.0000 0.1000 0.0000000
59 -0.00000027161 0.0000 0.2000 0.0000000
60 -0.00000027889 0.0000 0.2000 0.0000000
61 -0.00000048984 0.0000 0.1000 0.0000000
62 -0.00000046211 0.0000 0.1000 0.0000000
63 -0.00000040490 0.0000 0.1000 0.0000000
64 -0.00000037851 0.0000 0.1000 0.0000000
65 -0.00000017702 0.0000 0.2000 0.0000000
66 -0.00000034655 0.0000 0.1000 0.0000000
67 -0.00000030610 0.0000 0.1000 0.0000000
68 -0.00000029417 0.0000 0.1000 0.0000000
69 -0.00000010554 0.0000 0.2000 0.0000000
70 -0.00000026179 0.0000 0.1000 0.0000000
71 -0.00000013113 0.0000 0.2000 0.0000000
72 -0.00000020807 0.0000 0.1000 0.0000000
73 -0.00000006950 0.0000 0.4000 0.0000000
74 -0.00000019795 0.0000 0.1000 0.0000000
75 -0.00000005077 0.0000 0.4000 0.0000000
76 -0.00000008910 0.0000 0.2000 0.0000000
77 -0.00000018068 0.0000 0.1000 0.0000000
78 -0.00000008533 0.0000 0.2000 0.0000000
79 -0.00000007390 0.0000 0.2000 0.0000000
80 -0.00000009229 0.0000 0.2000 0.0000000
81 -0.00000006448 0.0000 0.2000 0.0000000
82 -0.00000014996 0.0000 0.1000 0.0000000
83 -0.00000004408 0.0000 0.2000 0.0000000
84 -0.00000008039 0.0000 0.2000 0.0000000
85 -0.00000006927 0.0000 0.2000 0.0000000
86 -0.00000005870 0.0000 0.2000 0.0000000
87 -0.00000005873 0.0000 0.2000 0.0000000
88 -0.00000005376 0.0000 0.2000 0.0000000
89 -0.00000006184 0.0000 0.2000 0.0000000
90 -0.00000005206 0.0000 0.2000 0.0000000
91 -0.00000004295 0.0000 0.2000 0.0000000
92 -0.00000005205 0.0000 0.2000 0.0000000
93 -0.00000005042 0.0000 0.2000 0.0000000
94 -0.00000004758 0.0000 0.2000 0.0000000
95 -0.00000004564 0.0000 0.2000 0.0000000
96 -0.00000007774 0.0000 0.1000 0.0000000
97 -0.00000004270 0.0000 0.2000 0.0000000
98 -0.00000003380 0.0000 0.2000 0.0000000
99 -0.00000003863 0.0000 0.2000 0.0000000
100 -0.00000004466 0.0000 0.2000 0.0000000
======================================================================
LINSCF ITERATIONS:
It.nr. Energy OAO Gradient norm
======================================================================
Atoms -2815.89760575490799965337 0.178369729522501D+01
1 -2811.16018541295125032775 0.335774743012622D+01
2 -2815.20818429583459874266 0.166193261903629D+01
3 -2817.18155305052141557098 0.620134983333183D+00
4 -2817.36644727827160750167 0.186242846457650D+00
5 -2817.38399156793457223102 0.867759940427682D-01
6 -2817.38662327397469198331 0.289384208236371D-01
7 -2817.38748461761315411422 0.231682199963846D-01
8 -2817.38772374922291419352 0.170737908272903D-01
9 -2817.38788214480155147612 0.836642773496479D-02
10 -2817.38794718592771459953 0.109407586065259D-01
11 -2817.38799935910674321349 0.353968772874290D-02
12 -2817.38802801923020524555 0.328232628553473D-02
13 -2817.38805099564933698275 0.301578795750385D-02
14 -2817.38805860703814687440 0.150329092913070D-02
15 -2817.38806121897550838185 0.143296045225099D-02
16 -2817.38809106487633471261 0.210725867908627D-02
17 -2817.38811393109108394128 0.239619373339524D-02
18 -2817.38811667527215831797 0.120175426806725D-02
19 -2817.38811814690143364714 0.106167461354206D-02
20 -2817.38812071084748822614 0.101730830406240D-02
21 -2817.38812198939876907389 0.998735254959109D-03
22 -2817.38813093501539697172 0.947493829326978D-03
23 -2817.38814539516715740319 0.913250627392237D-03
24 -2817.38815697165500750998 0.795162352906962D-03
25 -2817.38816642393203437678 0.708112464106293D-03
26 -2817.38817415662379062269 0.695284333659717D-03
27 -2817.38818062709378864383 0.651031010673372D-03
28 -2817.38818353623219081783 0.564994970507032D-03
29 -2817.38818853547218168387 0.515626097054235D-03
30 -2817.38819079446557225310 0.500444780152226D-03
31 -2817.38819288575768950977 0.466347709334901D-03
32 -2817.38819481621067097876 0.438676871838303D-03
33 -2817.38819662562036683084 0.422555650599655D-03
34 -2817.38819826932740397751 0.406316849753101D-03
35 -2817.38819981334836484166 0.392385303776791D-03
36 -2817.38820125716893016943 0.378576500177054D-03
37 -2817.38820258090981951682 0.364683171051611D-03
38 -2817.38820383827942350763 0.352640588562802D-03
39 -2817.38820501800637430279 0.341025550828246D-03
40 -2817.38820611181154163205 0.329351194269739D-03
41 -2817.38820714015992052737 0.319187576843040D-03
42 -2817.38820811591449455591 0.309419465165772D-03
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45 -2817.38821069200412239297 0.282707096400321D-03
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48 -2817.38821459418340964476 0.241695437080666D-03
49 -2817.38821512716140205157 0.234360132777219D-03
50 -2817.38821613823802181287 0.224320114252586D-03
51 -2817.38821660053599771345 0.217343021938915D-03
52 -2817.38821744499819033081 0.208335877918756D-03
53 -2817.38821764692011129227 0.202571688678154D-03
54 -2817.38821840734271972906 0.192926458061938D-03
55 -2817.38821845604616100900 0.191294511101257D-03
56 -2817.38821881718513395754 0.186712913461739D-03
57 -2817.38821944328401514213 0.178292849591016D-03
58 -2817.38822004628536888049 0.170512437977930D-03
59 -2817.38822031789641187061 0.166552364476517D-03
60 -2817.38822059678614095901 0.162551832138767D-03
61 -2817.38822108663043763954 0.155728947648309D-03
62 -2817.38822154874333136831 0.148780336449727D-03
63 -2817.38822195364537037676 0.142458190280455D-03
64 -2817.38822233215933010797 0.136721568502560D-03
65 -2817.38822250917883138754 0.133713182722161D-03
66 -2817.38822285573087356170 0.128515666733398D-03
67 -2817.38822316182813665364 0.123455766655837D-03
68 -2817.38822345599464824772 0.119481610954554D-03
69 -2817.38822356153104919940 0.116210844043253D-03
70 -2817.38822382332091365242 0.111780622470175D-03
71 -2817.38822395445549773285 0.109329303014397D-03
72 -2817.38822416252833136241 0.105236976172878D-03
73 -2817.38822423202600475634 0.103939276881466D-03
74 -2817.38822442997252437635 0.100093785304240D-03
75 -2817.38822448074597559753 0.990307824924719D-04
76 -2817.38822456984735254082 0.971549330732475D-04
77 -2817.38822475052847948973 0.936581466616064D-04
78 -2817.38822483585499867331 0.918031093300349D-04
79 -2817.38822490975599066587 0.900878147885931D-04
80 -2817.38822500204923926503 0.884268775368811D-04
81 -2817.38822506653104937868 0.867608334046719D-04
82 -2817.38822521648990004905 0.836428148405552D-04
83 -2817.38822526056583228637 0.821512386867203D-04
84 -2817.38822534095197624993 0.806091145413985D-04
85 -2817.38822541022091172636 0.791492799409823D-04
86 -2817.38822546891697129468 0.777380210721298D-04
87 -2817.38822552764258944080 0.763258314786914D-04
88 -2817.38822558140418550465 0.749609444903439D-04
89 -2817.38822564324573249905 0.736498961349563D-04
90 -2817.38822569530657347059 0.723121758296605D-04
91 -2817.38822573825473227771 0.710290816984657D-04
92 -2817.38822579030465931282 0.697849667605265D-04
93 -2817.38822584072568133706 0.685542564900282D-04
94 -2817.38822588830953463912 0.673530391096171D-04
95 -2817.38822593395434523700 0.661788143514045D-04
96 -2817.38822601169022163958 0.639392112959866D-04
97 -2817.38822605439509061398 0.628153290013486D-04
98 -2817.38822608819100423716 0.617246396541518D-04
99 -2817.38822612682179169497 0.606575200737297D-04
100 -2817.38822617147980054142 0.596127285312598D-04
SCF has failed to converge in 100 iterations
--- SEVERE ERROR, PROGRAM WILL BE ABORTED ---
Date and time (Linux) : Mon May 4 13:28:27 2015
Host name : node035.cluster
Reason: Computation terminated - convergence NOT obtained!!!!
>>>> Total CPU time used in LSDALTON: 74 hours 15 minutes 8 seconds
>>>> Total wall time used in LSDALTON: 148 hours 34 minutes 9 seconds