******************************************************************
********** LSDALTON - An electronic structure program **********
******************************************************************
This is output from LSDALTON 1.0
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, UiT The Arctic University of Norway (CMake, Testing)
Pablo Baudin, Aarhus University, Denmark (DEC,CCSD)
Sonia Coriani, University of Trieste, Italy (Response)
Patrick Ettenhuber, Aarhus University, Denmark (CCSD)
Janus Juul Eriksen, Aarhus University, Denmark (CCSD(T), DEC)
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, DEC, SCF, Readin, MPI, Scalapack)
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 20 processes.
Who compiled | mkrstic
Host | vsmp.isabella
System | Linux-2.6.32-504.1.3.el6.vSMP.1.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | OFF
MPI | ON
Fortran compiler | /opt/ScaleMP/mpich2/1.4/bin/mpif90
Fortran compiler version | GNU Fortran (GCC) 4.4.7 20120313 (Red Hat 4.4.7-16
| )
C compiler | /opt/ScaleMP/mpich2/1.4/bin/mpicc
C compiler version | gcc (GCC) 4.4.7 20120313 (Red Hat 4.4.7-16)
C++ compiler | /opt/ScaleMP/mpich2/1.4/bin/mpicxx
C++ compiler version | unknown
BLAS | /usr/lib64/atlas/libf77blas.so;/usr/lib64/atlas/li
| bcblas.so;/usr/lib64/atlas/libatlas.so
LAPACK | /usr/lib64/atlas/libatlas.so;/usr/lib64/atlas/libl
| apack.so
Static linking | OFF
Configuration time | 2016-01-20 15:26:22.708958
This is a CAM functional with
config%integral%CAMalpha 0.19000000000000000
config%integral%CAMbeta 0.46000000000000002
config%integral%CAMmu 0.33000000000000002
The Functional chosen is a GGA type functional
The Functional chosen contains an exact exchange contribution
with the weight: 1.0000000000000000
Start simulation
Date and time (Linux) : Thu Mar 3 16:48:15 2016
Host name : vsmp.isabella
-----------------------------------------
PRINTING THE MOLECULE.INP FILE
-----------------------------------------
BASIS
def2_tzvp Aux=df-def2
C41H48N3O4 cy
struktura pbe_def2TZVP_from.manual-PBEPB
Atomtypes=4 Charge=+1 Angstrom Nosymmetry
Charge=8.0 Atoms=4
O 10.106870 2.846180 -7.203240
O 10.040686 1.616453 -5.369229
O 10.156054 1.540600 -9.720322
O 8.444964 5.140845 -7.397446
Charge=7.0 Atoms=3
N -6.300398 1.203946 -1.121118
N 5.916843 0.485744 -0.784989
N 9.436379 3.264396 -8.339474
Charge=6.0 Atoms=41
C -5.364448 -0.255174 0.476991
C 4.708039 -0.786025 0.789121
C -6.877362 -0.191394 0.590525
C 6.205390 -0.895642 1.011955
C -5.105827 0.702976 -0.693009
C 4.646021 0.143403 -0.432327
C -7.380730 0.685272 -0.377787
C 6.872347 -0.131052 0.049348
C -4.913570 -1.694919 0.144298
C -4.710820 0.248078 1.783782
C 4.115624 -2.178839 0.477351
C 4.031940 -0.151604 2.025407
C -7.748332 -0.836073 1.458017
C 6.934469 -1.592943 1.965788
C -3.901827 1.061236 -1.296562
C 3.524311 0.607795 -1.122931
C -8.744216 0.942159 -0.512355
C 8.262869 -0.042821 -0.004834
C -6.446676 2.147930 -2.214978
C -9.124108 -0.591922 1.342266
C 8.334159 -1.516177 1.934890
C -9.610434 0.285807 0.368710
C 8.984992 -0.752439 0.960639
C -2.622737 0.620945 -0.930300
C 2.188257 0.333061 -0.815903
C -1.418869 0.983984 -1.547985
C 1.064478 0.829550 -1.495462
C -0.211834 0.495663 -1.020347
C -0.086992 1.683949 -3.565472
C 1.172479 1.742085 -2.695555
C -1.359560 1.907662 -2.742331
C 8.003137 1.594817 -6.691922
C 7.351816 0.730043 -5.609894
C 7.036554 1.497155 -4.321743
C 6.531826 0.581479 -3.205076
C 6.300811 1.349688 -1.899081
C 9.419323 1.978431 -6.331298
C 8.375119 4.707668 -9.832539
C 8.942436 3.505439 -10.607570
C 9.606849 2.608146 -9.575051
C 8.722486 4.474873 -8.370288
Charge=1.0 Atoms=48
H -5.380472 -2.050911 -0.783819
H -3.824152 -1.761600 0.029430
H -5.214140 -2.370481 0.957236
H -3.615020 0.231811 1.723182
H -5.027775 1.273739 2.015532
H -5.016332 -0.399172 2.617505
H 4.597058 -2.625288 -0.403075
H 4.286262 -2.846906 1.332781
H 3.035039 -2.130656 0.291508
H 4.196415 -0.794371 2.901294
H 4.457061 0.837014 2.244660
H 2.949859 -0.037393 1.884025
H -7.376619 -1.524769 2.219418
H 6.435903 -2.192150 2.730364
H -3.966449 1.756448 -2.135440
H 3.711809 1.253932 -1.982275
H -9.140518 1.621525 -1.267033
H 8.781795 0.543877 -0.763026
H -5.860750 3.057571 -2.019572
H -7.499260 2.426791 -2.314161
H -6.109734 1.701407 -3.162403
H -9.820984 -1.091358 2.015848
H 8.921640 -2.058684 2.676151
H -10.683336 0.464681 0.290128
H 10.074527 -0.707592 0.948283
H -2.529851 -0.057429 -0.078940
H 1.970680 -0.312455 0.037971
H -0.271283 -0.172940 -0.154159
H -0.143230 0.694955 -4.048868
H -2.242112 1.761799 -3.383627
H 2.050581 1.473776 -3.303045
H -0.022938 2.429384 -4.371398
H 1.343534 2.778694 -2.351390
H -1.401454 2.956794 -2.395923
H 8.039022 1.053805 -7.652100
H 7.418826 2.512117 -6.871601
H 6.426438 0.295312 -6.020619
H 8.022878 -0.111827 -5.378737
H 7.948050 2.012196 -3.979576
H 6.289546 2.283084 -4.531256
H 5.596988 0.080006 -3.506589
H 7.271133 -0.215669 -3.023951
H 7.220214 1.873945 -1.600262
H 5.529535 2.122823 -2.022491
H 8.815474 5.667216 -10.137822
H 7.285547 4.813863 -9.924412
H 8.175871 2.924826 -11.138689
H 9.700485 3.787008 -11.351710
-----------------------------------------
PRINTING THE LSDALTON.INP FILE
-----------------------------------------
**GENERAL
#.NOGCBASIS
.TIME
**INTEGRAL
.DENSFIT
**WAVE FUNCTIONS
.DFT
CAMB3LYP
*DFT INPUT
.FINE
*DENSOPT
.ARH
.MAXIT
500
$INFO
INFO_CROP
INFO_LEVELSHIFT
INFO_LINEQ
INFO_STABILITY
$END INFO
#**RESPONSE
#.NEXCIT
#30
#*TPA
#*SOLVER
#.MAXRED
#1000
#.MAXIT
#990
#.CONVTHR
#1D-3
#*DAMPED_TPA
#.GAMMA
#0.004
#.OPFREQ
#5
#0.085 0.09 0.095 0.1 0.11
*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 20 fragments
BASISSETLIBRARY : REGULAR
BASISSETLIBRARY
Number of Basisset 1
BASISSET: def2_tzvp
CHARGES: 8.0000 7.0000 6.0000 1.0000
BASISSETLIBRARY : AUXILIARY
BASISSETLIBRARY
Number of Basisset 1
BASISSET: df-def2
CHARGES: 8.0000 7.0000 6.0000 1.0000
CALLING BUILD BASIS WITH DEFAULT REGULAR BASIS
OPENING FILE/beegfs/crongi/home/mkrstic/vedran/cy/scf/lsdalton/cy_cam_d2tzvp_vsmp_mpi/basis/def2_tzvp
CALLING BUILD BASIS WITH DEFAULT AUXILIARY BASIS
OPENING FILE/beegfs/crongi/home/mkrstic/vedran/cy/scf/lsdalton/cy_cam_d2tzvp_vsmp_mpi/basis/df-def2
PRINT MOLECULE AND BASIS IN FULL INPUT
THE MOLECULE
--------------------------------------------------------------------
Molecular Charge : 1.0000
Regular basisfunctions : 1776
Auxiliary basisfunctions : 4478
Valence basisfunctions : 0
Primitive Regular basisfunctions : 2592
Primitive Auxiliary basisfunctions : 5616
Primitive Valence basisfunctions : 0
--------------------------------------------------------------------
--------------------------------------------------------------------
atom charge Atomicbasis Auxiliarybasisset Phantom nPrimREG nContREG
--------------------------------------------------------------------
1 8.000 def2_tzvp df-def2 F 46 31
2 8.000 def2_tzvp df-def2 F 46 31
3 8.000 def2_tzvp df-def2 F 46 31
4 8.000 def2_tzvp df-def2 F 46 31
5 7.000 def2_tzvp df-def2 F 46 31
6 7.000 def2_tzvp df-def2 F 46 31
7 7.000 def2_tzvp df-def2 F 46 31
8 6.000 def2_tzvp df-def2 F 46 31
9 6.000 def2_tzvp df-def2 F 46 31
10 6.000 def2_tzvp df-def2 F 46 31
11 6.000 def2_tzvp df-def2 F 46 31
12 6.000 def2_tzvp df-def2 F 46 31
13 6.000 def2_tzvp df-def2 F 46 31
14 6.000 def2_tzvp df-def2 F 46 31
15 6.000 def2_tzvp df-def2 F 46 31
16 6.000 def2_tzvp df-def2 F 46 31
17 6.000 def2_tzvp df-def2 F 46 31
18 6.000 def2_tzvp df-def2 F 46 31
19 6.000 def2_tzvp df-def2 F 46 31
20 6.000 def2_tzvp df-def2 F 46 31
21 6.000 def2_tzvp df-def2 F 46 31
22 6.000 def2_tzvp df-def2 F 46 31
23 6.000 def2_tzvp df-def2 F 46 31
24 6.000 def2_tzvp df-def2 F 46 31
25 6.000 def2_tzvp df-def2 F 46 31
26 6.000 def2_tzvp df-def2 F 46 31
27 6.000 def2_tzvp df-def2 F 46 31
28 6.000 def2_tzvp df-def2 F 46 31
29 6.000 def2_tzvp df-def2 F 46 31
30 6.000 def2_tzvp df-def2 F 46 31
31 6.000 def2_tzvp df-def2 F 46 31
32 6.000 def2_tzvp df-def2 F 46 31
33 6.000 def2_tzvp df-def2 F 46 31
34 6.000 def2_tzvp df-def2 F 46 31
35 6.000 def2_tzvp df-def2 F 46 31
36 6.000 def2_tzvp df-def2 F 46 31
37 6.000 def2_tzvp df-def2 F 46 31
38 6.000 def2_tzvp df-def2 F 46 31
39 6.000 def2_tzvp df-def2 F 46 31
40 6.000 def2_tzvp df-def2 F 46 31
41 6.000 def2_tzvp df-def2 F 46 31
42 6.000 def2_tzvp df-def2 F 46 31
43 6.000 def2_tzvp df-def2 F 46 31
44 6.000 def2_tzvp df-def2 F 46 31
45 6.000 def2_tzvp df-def2 F 46 31
46 6.000 def2_tzvp df-def2 F 46 31
47 6.000 def2_tzvp df-def2 F 46 31
48 6.000 def2_tzvp df-def2 F 46 31
49 1.000 def2_tzvp df-def2 F 8 6
50 1.000 def2_tzvp df-def2 F 8 6
51 1.000 def2_tzvp df-def2 F 8 6
52 1.000 def2_tzvp df-def2 F 8 6
53 1.000 def2_tzvp df-def2 F 8 6
54 1.000 def2_tzvp df-def2 F 8 6
55 1.000 def2_tzvp df-def2 F 8 6
56 1.000 def2_tzvp df-def2 F 8 6
57 1.000 def2_tzvp df-def2 F 8 6
58 1.000 def2_tzvp df-def2 F 8 6
59 1.000 def2_tzvp df-def2 F 8 6
60 1.000 def2_tzvp df-def2 F 8 6
61 1.000 def2_tzvp df-def2 F 8 6
62 1.000 def2_tzvp df-def2 F 8 6
63 1.000 def2_tzvp df-def2 F 8 6
64 1.000 def2_tzvp df-def2 F 8 6
65 1.000 def2_tzvp df-def2 F 8 6
66 1.000 def2_tzvp df-def2 F 8 6
67 1.000 def2_tzvp df-def2 F 8 6
68 1.000 def2_tzvp df-def2 F 8 6
69 1.000 def2_tzvp df-def2 F 8 6
70 1.000 def2_tzvp df-def2 F 8 6
71 1.000 def2_tzvp df-def2 F 8 6
72 1.000 def2_tzvp df-def2 F 8 6
73 1.000 def2_tzvp df-def2 F 8 6
74 1.000 def2_tzvp df-def2 F 8 6
75 1.000 def2_tzvp df-def2 F 8 6
76 1.000 def2_tzvp df-def2 F 8 6
77 1.000 def2_tzvp df-def2 F 8 6
78 1.000 def2_tzvp df-def2 F 8 6
79 1.000 def2_tzvp df-def2 F 8 6
80 1.000 def2_tzvp df-def2 F 8 6
81 1.000 def2_tzvp df-def2 F 8 6
82 1.000 def2_tzvp df-def2 F 8 6
83 1.000 def2_tzvp df-def2 F 8 6
84 1.000 def2_tzvp df-def2 F 8 6
85 1.000 def2_tzvp df-def2 F 8 6
86 1.000 def2_tzvp df-def2 F 8 6
87 1.000 def2_tzvp df-def2 F 8 6
88 1.000 def2_tzvp df-def2 F 8 6
89 1.000 def2_tzvp df-def2 F 8 6
90 1.000 def2_tzvp df-def2 F 8 6
91 1.000 def2_tzvp df-def2 F 8 6
92 1.000 def2_tzvp df-def2 F 8 6
93 1.000 def2_tzvp df-def2 F 8 6
94 1.000 def2_tzvp df-def2 F 8 6
95 1.000 def2_tzvp df-def2 F 8 6
96 1.000 def2_tzvp df-def2 F 8 6
The cartesian centers in Atomic units.
ATOM NAME ISOTOPE X Y Z
1 O 1 19.09921637 5.37850073 -13.61215088
2 O 1 18.97414674 3.05465348 -10.14637236
3 O 1 19.19216066 2.91131208 -18.36874651
4 O 1 15.95866917 9.71478915 -13.97914703
5 N 1 -11.90602675 2.27512822 -2.11860598
6 N 1 11.18121285 0.91792313 -1.48341423
7 N 1 17.83217201 6.16881443 -15.75932196
8 C 1 -10.13733758 -0.48220898 0.90138236
9 C 1 8.89690434 -1.48537198 1.49122258
10 C 1 -12.99633070 -0.36168224 1.11593053
11 C 1 11.72648765 -1.69251809 1.91231781
12 C 1 -9.64861472 1.32843212 -1.30959722
13 C 1 8.77970730 0.27099240 -0.81697963
14 C 1 -13.94755837 1.29497641 -0.71391397
15 C 1 12.98685373 -0.24765239 0.09325421
16 C 1 -9.28530164 -3.20293273 0.27268370
17 C 1 -8.90215967 0.46879948 3.37085946
18 C 1 7.77740223 -4.11740900 0.90206266
19 C 1 7.61926239 -0.28649004 3.82746454
20 C 1 -14.64222547 -1.57994900 2.75525283
21 C 1 13.10424729 -3.01022602 3.71480096
22 C 1 -7.37338445 2.00544540 -2.45014710
23 C 1 6.65998260 1.14856610 -2.12203206
24 C 1 -16.52417350 1.78042248 -0.96821063
25 C 1 15.61455949 -0.08091996 -0.00913494
26 C 1 -12.18245211 4.05899945 -4.18570181
27 C 1 -17.24206534 -1.11857047 2.53651514
28 C 1 15.74927807 -2.86515930 3.65641220
29 C 1 -18.16108829 0.54009696 0.69676092
30 C 1 16.97917420 -1.42190364 1.81534462
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 : 96
THE REGULAR is on R = 1
---------------------------------------------------------------------
atom label charge basisset prim cont basis
---------------------------------------------------------------------
1 O 8.000 def2_tzvp 46 31 [11s6p2d1f|5s3p2d1f]
2 O 8.000 def2_tzvp 46 31 [11s6p2d1f|5s3p2d1f]
3 O 8.000 def2_tzvp 46 31 [11s6p2d1f|5s3p2d1f]
4 O 8.000 def2_tzvp 46 31 [11s6p2d1f|5s3p2d1f]
5 N 7.000 def2_tzvp 46 31 [11s6p2d1f|5s3p2d1f]
6 N 7.000 def2_tzvp 46 31 [11s6p2d1f|5s3p2d1f]
7 N 7.000 def2_tzvp 46 31 [11s6p2d1f|5s3p2d1f]
8 C 6.000 def2_tzvp 46 31 [11s6p2d1f|5s3p2d1f]
9 C 6.000 def2_tzvp 46 31 [11s6p2d1f|5s3p2d1f]
10 C 6.000 def2_tzvp 46 31 [11s6p2d1f|5s3p2d1f]
11 C 6.000 def2_tzvp 46 31 [11s6p2d1f|5s3p2d1f]
12 C 6.000 def2_tzvp 46 31 [11s6p2d1f|5s3p2d1f]
13 C 6.000 def2_tzvp 46 31 [11s6p2d1f|5s3p2d1f]
14 C 6.000 def2_tzvp 46 31 [11s6p2d1f|5s3p2d1f]
15 C 6.000 def2_tzvp 46 31 [11s6p2d1f|5s3p2d1f]
16 C 6.000 def2_tzvp 46 31 [11s6p2d1f|5s3p2d1f]
17 C 6.000 def2_tzvp 46 31 [11s6p2d1f|5s3p2d1f]
18 C 6.000 def2_tzvp 46 31 [11s6p2d1f|5s3p2d1f]
: : : : : : :
49 H 1.000 def2_tzvp 8 6 [5s1p|3s1p]
50 H 1.000 def2_tzvp 8 6 [5s1p|3s1p]
51 H 1.000 def2_tzvp 8 6 [5s1p|3s1p]
52 H 1.000 def2_tzvp 8 6 [5s1p|3s1p]
53 H 1.000 def2_tzvp 8 6 [5s1p|3s1p]
54 H 1.000 def2_tzvp 8 6 [5s1p|3s1p]
55 H 1.000 def2_tzvp 8 6 [5s1p|3s1p]
56 H 1.000 def2_tzvp 8 6 [5s1p|3s1p]
57 H 1.000 def2_tzvp 8 6 [5s1p|3s1p]
58 H 1.000 def2_tzvp 8 6 [5s1p|3s1p]
59 H 1.000 def2_tzvp 8 6 [5s1p|3s1p]
: : : : : : :
---------------------------------------------------------------------
total 347 2592 1776
---------------------------------------------------------------------
Atoms and basis sets
Total number of atoms : 96
THE AUXILIARY is on R = 2
---------------------------------------------------------------------
atom label charge basisset prim cont basis
---------------------------------------------------------------------
1 O 8.000 df-def2 97 77 [14s10p6d2f1g|10s8p4d2f1g]
2 O 8.000 df-def2 97 77 [14s10p6d2f1g|10s8p4d2f1g]
3 O 8.000 df-def2 97 77 [14s10p6d2f1g|10s8p4d2f1g]
4 O 8.000 df-def2 97 77 [14s10p6d2f1g|10s8p4d2f1g]
5 N 7.000 df-def2 97 77 [14s10p6d2f1g|10s8p4d2f1g]
6 N 7.000 df-def2 97 77 [14s10p6d2f1g|10s8p4d2f1g]
7 N 7.000 df-def2 97 77 [14s10p6d2f1g|10s8p4d2f1g]
8 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
9 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
10 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
11 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
12 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
13 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
14 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
15 C 6.000 df-def2 97 75 [14s10p6d2f1g|10s8p5d1f1g]
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]
: : : : : : :
49 H 1.000 df-def2 20 18 [4s2p2d|2s2p2d]
50 H 1.000 df-def2 20 18 [4s2p2d|2s2p2d]
51 H 1.000 df-def2 20 18 [4s2p2d|2s2p2d]
52 H 1.000 df-def2 20 18 [4s2p2d|2s2p2d]
53 H 1.000 df-def2 20 18 [4s2p2d|2s2p2d]
54 H 1.000 df-def2 20 18 [4s2p2d|2s2p2d]
55 H 1.000 df-def2 20 18 [4s2p2d|2s2p2d]
56 H 1.000 df-def2 20 18 [4s2p2d|2s2p2d]
57 H 1.000 df-def2 20 18 [4s2p2d|2s2p2d]
58 H 1.000 df-def2 20 18 [4s2p2d|2s2p2d]
59 H 1.000 df-def2 20 18 [4s2p2d|2s2p2d]
: : : : : : :
---------------------------------------------------------------------
total 347 5616 4478
---------------------------------------------------------------------
Configuration:
==============
This is a Single core calculation. (no OpenMP)
WARNING: This is a MPI calculation using 20 processes, 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 20 processes
The Functional chosen is a GGA type functional
The Functional chosen contains a exact exchange contribution
with the weight: 1.0000000000000000
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: 0.2154D-16
DFT LSint integration order range : [ 5: 47]
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 : 0.1000D+01
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
Convergence threshold for gradient: 0.10E-03
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-08
The Screening threshold used for Coulomb : 1.0000E-10
The Screening threshold used for Exchange : 1.0000E-08
The Screening threshold used for One-electron operators: 1.0000E-15
The SCF Convergence Criteria is applied to the gradnorm in OAO basis
End of configuration!
>>> CPU Time used in *INPUT is 0.00 seconds
>>> wall Time used in *INPUT is 0.22 seconds
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 def2_tzvp Charge 8
================================================
>>> CPU Time used in OVERLAP is 0.00 seconds
>>> wall Time used in OVERLAP is 0.03 seconds
>>> CPU Time used in NucElec is 0.00 seconds
>>> wall Time used in NucElec is 0.01 seconds
>>> CPU Time used in Kinetic is 0.00 seconds
>>> wall Time used in Kinetic is 0.01 seconds
>>> CPU Time used in reg-Jengine is 0.00 seconds
>>> wall Time used in reg-Jengine is 0.09 seconds
The Coulomb energy contribution 52.909421725945421
>>> CPU Time used in st-Kbuild is 0.00 seconds
>>> wall Time used in st-Kbuild is 0.09 seconds
The Exchange energy contribution 2.4393640754651269
The Fock energy contribution -50.470057650480300
Total Number of grid points: 30444
>>> CPU Time used in Boxify is 0.00 seconds
>>> wall Time used in Boxify is 0.00 seconds
Max allocated memory, Grid 2.152 MB
>>> CPU Time used in gridgeneration2 is 0.00 seconds
>>> wall Time used in gridgeneration2 is 0.01 seconds
KS electrons/energy: 8.00000000176568 -8.22501965517773 rel.err: 0.22E-09
>>> CPU Time used in II_get_xc_Fock_mat is 0.00 seconds
>>> wall Time used in II_get_xc_Fock_mat is 0.50 seconds
**************************************************************************************###
it E(HF) dE(HF) exit alpha RHshift AO gradient ###
****************************************************************** ********************###
1 -68.9923431140 0.00000000000 0.00 0.00000 0.00 1.40E+01 ###
***********************************************************************************************%%%
Trust Radius Max element Norm RHshift Ratio Dpar/Dtot Ndens(FIFO) SCF it %%%
***********************************************************************************************%%%
>>> CPU Time used in reg-Jengine is 0.00 seconds
>>> wall Time used in reg-Jengine is 0.26 seconds
The Coulomb energy contribution 24.079933049964133
>>> CPU Time used in st-Kbuild is 0.00 seconds
>>> wall Time used in st-Kbuild is 0.08 seconds
The Exchange energy contribution 1.6817631924748762
The Fock energy contribution -22.398169857489254
KS electrons/energy: 8.00000000133862 -4.81266858153078 rel.err: 0.17E-09
>>> CPU Time used in II_get_xc_Fock_mat is 0.00 seconds
>>> wall Time used in II_get_xc_Fock_mat is 0.44 seconds
2 -71.2182539634 -2.22591084943 0.00 0.00000 0.00 9.23E+00 ###
>>> CPU Time used in reg-Jengine is 0.00 seconds
>>> wall Time used in reg-Jengine is 0.09 seconds
The Coulomb energy contribution 38.676492080745334
>>> CPU Time used in st-Kbuild is 0.00 seconds
>>> wall Time used in st-Kbuild is 0.08 seconds
The Exchange energy contribution 2.0473927360001789
The Fock energy contribution -36.629099344745164
KS electrons/energy: 8.00000000144162 -6.41702169304114 rel.err: 0.18E-09
>>> CPU Time used in II_get_xc_Fock_mat is 0.00 seconds
>>> wall Time used in II_get_xc_Fock_mat is 0.44 seconds
3 -74.7187519876 -3.50049802412 -1.00 0.00000 0.00 2.00E+00 ###
>>> CPU Time used in reg-Jengine is 0.00 seconds
>>> wall Time used in reg-Jengine is 0.08 seconds
The Coulomb energy contribution 36.708744702211895
>>> CPU Time used in st-Kbuild is 0.00 seconds
>>> wall Time used in st-Kbuild is 0.08 seconds
The Exchange energy contribution 1.9979090162448838
The Fock energy contribution -34.710835685966998
KS electrons/energy: 8.00000000144066 -6.19824586835712 rel.err: 0.18E-09
>>> CPU Time used in II_get_xc_Fock_mat is 0.00 seconds
>>> wall Time used in II_get_xc_Fock_mat is 0.46 seconds
4 -74.8226016599 -0.10384967234 -1.00 0.00000 0.00 3.15E-01 ###
>>> CPU Time used in reg-Jengine is 0.00 seconds
>>> wall Time used in reg-Jengine is 0.07 seconds
The Coulomb energy contribution 36.373768932224898
>>> CPU Time used in st-Kbuild is 0.00 seconds
>>> wall Time used in st-Kbuild is 0.08 seconds
The Exchange energy contribution 1.9892593395292710
The Fock energy contribution -34.384509592695629
KS electrons/energy: 8.00000000143879 -6.16068372003049 rel.err: 0.18E-09
>>> CPU Time used in II_get_xc_Fock_mat is 0.00 seconds
>>> wall Time used in II_get_xc_Fock_mat is 0.44 seconds
5 -74.8252544465 -0.00265278662 -1.00 0.00000 0.00 3.26E-02 ###
>>> CPU Time used in reg-Jengine is 0.00 seconds
>>> wall Time used in reg-Jengine is 0.08 seconds
The Coulomb energy contribution 36.334144864586591
>>> CPU Time used in st-Kbuild is 0.00 seconds
>>> wall Time used in st-Kbuild is 0.08 seconds
The Exchange energy contribution 1.9882627851322749
The Fock energy contribution -34.345882079454313
KS electrons/energy: 8.00000000143857 -6.15625341519363 rel.err: 0.18E-09
>>> CPU Time used in II_get_xc_Fock_mat is 0.00 seconds
>>> wall Time used in II_get_xc_Fock_mat is 0.44 seconds
6 -74.8252820259 -0.00002757938 -1.00 0.00000 0.00 1.96E-03 ###
>>> CPU Time used in reg-Jengine is 0.00 seconds
>>> wall Time used in reg-Jengine is 0.07 seconds
The Coulomb energy contribution 36.336083653663380
>>> CPU Time used in st-Kbuild is 0.00 seconds
>>> wall Time used in st-Kbuild is 0.08 seconds
The Exchange energy contribution 1.9883146091811015
The Fock energy contribution -34.347769044482277
KS electrons/energy: 8.00000000143868 -6.15647400221288 rel.err: 0.18E-09
>>> CPU Time used in II_get_xc_Fock_mat is 0.00 seconds
>>> wall Time used in II_get_xc_Fock_mat is 0.44 seconds
7 -74.8252821228 -0.00000009686 -1.00 0.00000 0.00 2.80E-04 ###
Level 1 atomic calculation on def2_tzvp Charge 7
================================================
>>> CPU Time used in OVERLAP is 0.00 seconds
>>> wall Time used in OVERLAP is 0.00 seconds
>>> CPU Time used in NucElec is 0.00 seconds
>>> wall Time used in NucElec is 0.01 seconds
>>> CPU Time used in Kinetic is 0.00 seconds
>>> wall Time used in Kinetic is 0.00 seconds
>>> CPU Time used in reg-Jengine is 0.00 seconds
>>> wall Time used in reg-Jengine is 0.08 seconds
The Coulomb energy contribution 36.831222142884215
>>> CPU Time used in st-Kbuild is 0.00 seconds
>>> wall Time used in st-Kbuild is 0.08 seconds
The Exchange energy contribution 1.8880389109531504
The Fock energy contribution -34.943183231931052
Total Number of grid points: 30120
>>> CPU Time used in Boxify is 0.00 seconds
>>> wall Time used in Boxify is 0.00 seconds
Max allocated memory, Grid 2.130 MB
>>> CPU Time used in gridgeneration2 is 0.00 seconds
>>> wall Time used in gridgeneration2 is 0.01 seconds
KS electrons/energy: 6.99999999950983 -6.33455331513101 rel.err:-0.70E-10
>>> CPU Time used in II_get_xc_Fock_mat is 0.00 seconds
>>> wall Time used in II_get_xc_Fock_mat is 0.46 seconds
**************************************************************************************###
it E(HF) dE(HF) exit alpha RHshift AO gradient ###
****************************************************************** ********************###
1 -50.4614914477 0.00000000000 0.00 0.00000 0.00 1.02E+01 ###
***********************************************************************************************%%%
Trust Radius Max element Norm RHshift Ratio Dpar/Dtot Ndens(FIFO) SCF it %%%
***********************************************************************************************%%%
>>> CPU Time used in reg-Jengine is 0.00 seconds
>>> wall Time used in reg-Jengine is 0.08 seconds
The Coulomb energy contribution 18.618607782426793
>>> CPU Time used in st-Kbuild is 0.00 seconds
>>> wall Time used in st-Kbuild is 0.08 seconds
The Exchange energy contribution 1.3947438023222318
The Fock energy contribution -17.223863980104554
KS electrons/energy: 6.99999999963127 -4.00413358451842 rel.err:-0.53E-10
>>> CPU Time used in II_get_xc_Fock_mat is 0.00 seconds
>>> wall Time used in II_get_xc_Fock_mat is 0.45 seconds
2 -52.5525688638 -2.09107741608 0.00 0.00000 0.00 5.53E+00 ###
>>> CPU Time used in reg-Jengine is 0.00 seconds
>>> wall Time used in reg-Jengine is 0.42 seconds
The Coulomb energy contribution 27.200533950836597
>>> CPU Time used in st-Kbuild is 0.00 seconds
>>> wall Time used in st-Kbuild is 0.08 seconds
The Exchange energy contribution 1.6148650814734635
The Fock energy contribution -25.585668869363133
KS electrons/energy: 6.99999999960408 -5.00953678754593 rel.err:-0.57E-10
>>> CPU Time used in II_get_xc_Fock_mat is 0.00 seconds
>>> wall Time used in II_get_xc_Fock_mat is 0.45 seconds
3 -54.2275754836 -1.67500661983 -1.00 0.00000 0.00 1.18E+00 ###
>>> CPU Time used in reg-Jengine is 0.00 seconds
>>> wall Time used in reg-Jengine is 0.07 seconds
The Coulomb energy contribution 25.842658008085539
>>> CPU Time used in st-Kbuild is 0.00 seconds
>>> wall Time used in st-Kbuild is 0.08 seconds
The Exchange energy contribution 1.5813191460971807
The Fock energy contribution -24.261338861988360
KS electrons/energy: 6.99999999960518 -4.84973204258252 rel.err:-0.56E-10
>>> CPU Time used in II_get_xc_Fock_mat is 0.00 seconds
>>> wall Time used in II_get_xc_Fock_mat is 0.46 seconds
4 -54.2869909415 -0.05941545782 -1.00 0.00000 0.00 5.71E-02 ###
>>> CPU Time used in reg-Jengine is 0.00 seconds
>>> wall Time used in reg-Jengine is 0.08 seconds
The Coulomb energy contribution 25.765402174470410
>>> CPU Time used in st-Kbuild is 0.00 seconds
>>> wall Time used in st-Kbuild is 0.08 seconds
The Exchange energy contribution 1.5793854511331284
The Fock energy contribution -24.186016723337275
KS electrons/energy: 6.99999999960516 -4.84072807823858 rel.err:-0.56E-10
>>> CPU Time used in II_get_xc_Fock_mat is 0.00 seconds
>>> wall Time used in II_get_xc_Fock_mat is 0.46 seconds
5 -54.2871803051 -0.00018936361 -1.00 0.00000 0.00 3.10E-03 ###
>>> CPU Time used in reg-Jengine is 0.00 seconds
>>> wall Time used in reg-Jengine is 0.08 seconds
The Coulomb energy contribution 25.765988165629075
>>> CPU Time used in st-Kbuild is 0.00 seconds
>>> wall Time used in st-Kbuild is 0.08 seconds
The Exchange energy contribution 1.5794164721259645
The Fock energy contribution -24.186571693503105
KS electrons/energy: 6.99999999960511 -4.84082506241385 rel.err:-0.56E-10
>>> CPU Time used in II_get_xc_Fock_mat is 0.00 seconds
>>> wall Time used in II_get_xc_Fock_mat is 0.46 seconds
6 -54.2871807565 -0.00000045146 -1.00 0.00000 0.00 8.28E-04 ###
>>> CPU Time used in reg-Jengine is 0.00 seconds
>>> wall Time used in reg-Jengine is 0.08 seconds
The Coulomb energy contribution 25.766839780300941
>>> CPU Time used in st-Kbuild is 0.00 seconds
>>> wall Time used in st-Kbuild is 0.08 seconds
The Exchange energy contribution 1.5794398092358217
The Fock energy contribution -24.187399971065119
KS electrons/energy: 6.99999999960536 -4.84092880861543 rel.err:-0.56E-10
>>> CPU Time used in II_get_xc_Fock_mat is 0.00 seconds
>>> wall Time used in II_get_xc_Fock_mat is 0.45 seconds
7 -54.2871807827 -0.00000002616 -1.00 0.00000 0.00 7.55E-05 ###
Level 1 atomic calculation on def2_tzvp Charge 6
================================================
>>> CPU Time used in OVERLAP is 0.00 seconds
>>> wall Time used in OVERLAP is 0.00 seconds
>>> CPU Time used in NucElec is 0.00 seconds
>>> wall Time used in NucElec is 0.01 seconds
>>> CPU Time used in Kinetic is 0.00 seconds
>>> wall Time used in Kinetic is 0.00 seconds
>>> CPU Time used in reg-Jengine is 0.00 seconds
>>> wall Time used in reg-Jengine is 0.08 seconds
The Coulomb energy contribution 24.337206833886853
>>> CPU Time used in st-Kbuild is 0.00 seconds
>>> wall Time used in st-Kbuild is 0.08 seconds
The Exchange energy contribution 1.4607765490323807
The Fock energy contribution -22.876430284854465
Total Number of grid points: 30564
>>> CPU Time used in Boxify is 0.00 seconds
>>> wall Time used in Boxify is 0.00 seconds
Max allocated memory, Grid 2.160 MB
>>> CPU Time used in gridgeneration2 is 0.00 seconds
>>> wall Time used in gridgeneration2 is 0.01 seconds
KS electrons/energy: 5.99999999977658 -4.71190285504094 rel.err:-0.37E-10
>>> CPU Time used in II_get_xc_Fock_mat is 0.00 seconds
>>> wall Time used in II_get_xc_Fock_mat is 0.48 seconds
**************************************************************************************###
it E(HF) dE(HF) exit alpha RHshift AO gradient ###
****************************************************************** ********************###
1 -35.4083855483 0.00000000000 0.00 0.00000 0.00 7.19E+00 ###
***********************************************************************************************%%%
Trust Radius Max element Norm RHshift Ratio Dpar/Dtot Ndens(FIFO) SCF it %%%
***********************************************************************************************%%%
>>> CPU Time used in reg-Jengine is 0.00 seconds
>>> wall Time used in reg-Jengine is 0.08 seconds
The Coulomb energy contribution 13.892843411113237
>>> CPU Time used in st-Kbuild is 0.00 seconds
>>> wall Time used in st-Kbuild is 0.08 seconds
The Exchange energy contribution 1.1498510145855747
The Fock energy contribution -12.742992396527658
KS electrons/energy: 5.99999999982836 -3.24174288745191 rel.err:-0.29E-10
>>> CPU Time used in II_get_xc_Fock_mat is 0.00 seconds
>>> wall Time used in II_get_xc_Fock_mat is 0.45 seconds
2 -36.9743506374 -1.56596508909 0.00 0.00000 0.00 2.94E+00 ###
>>> CPU Time used in reg-Jengine is 0.00 seconds
>>> wall Time used in reg-Jengine is 0.08 seconds
The Coulomb energy contribution 18.377993955426692
>>> CPU Time used in st-Kbuild is 0.00 seconds
>>> wall Time used in st-Kbuild is 0.09 seconds
The Exchange energy contribution 1.2747239701954125
The Fock energy contribution -17.103269985231282
KS electrons/energy: 5.99999999981752 -3.80600857437382 rel.err:-0.30E-10
>>> CPU Time used in II_get_xc_Fock_mat is 0.00 seconds
>>> wall Time used in II_get_xc_Fock_mat is 0.45 seconds
3 -37.6154230785 -0.64107244109 -1.00 0.00000 0.00 6.24E-01 ###
>>> CPU Time used in reg-Jengine is 0.00 seconds
>>> wall Time used in reg-Jengine is 0.24 seconds
The Coulomb energy contribution 17.547486290319380
>>> CPU Time used in st-Kbuild is 0.00 seconds
>>> wall Time used in st-Kbuild is 0.08 seconds
The Exchange energy contribution 1.2538169439086597
The Fock energy contribution -16.293669346410720
KS electrons/energy: 5.99999999981835 -3.70258187699237 rel.err:-0.30E-10
>>> CPU Time used in II_get_xc_Fock_mat is 0.00 seconds
>>> wall Time used in II_get_xc_Fock_mat is 0.47 seconds
4 -37.6445708223 -0.02914774376 -1.00 0.00000 0.00 2.96E-02 ###
>>> CPU Time used in reg-Jengine is 0.00 seconds
>>> wall Time used in reg-Jengine is 0.08 seconds
The Coulomb energy contribution 17.573834037575512
>>> CPU Time used in st-Kbuild is 0.00 seconds
>>> wall Time used in st-Kbuild is 0.08 seconds
The Exchange energy contribution 1.2545689261189077
The Fock energy contribution -16.319265111456598
KS electrons/energy: 5.99999999981828 -3.70604792502519 rel.err:-0.30E-10
>>> CPU Time used in II_get_xc_Fock_mat is 0.00 seconds
>>> wall Time used in II_get_xc_Fock_mat is 0.44 seconds
5 -37.6446195111 -0.00004868880 -1.00 0.00000 0.00 3.94E-03 ###
>>> CPU Time used in reg-Jengine is 0.00 seconds
>>> wall Time used in reg-Jengine is 0.08 seconds
The Coulomb energy contribution 17.577914934248962
>>> CPU Time used in st-Kbuild is 0.00 seconds
>>> wall Time used in st-Kbuild is 0.08 seconds
The Exchange energy contribution 1.2546876696477909
The Fock energy contribution -16.323227264601165
KS electrons/energy: 5.99999999981823 -3.70657170816384 rel.err:-0.30E-10
>>> CPU Time used in II_get_xc_Fock_mat is 0.00 seconds
>>> wall Time used in II_get_xc_Fock_mat is 0.45 seconds
6 -37.6446204882 -0.00000097710 -1.00 0.00000 0.00 4.01E-04 ###
Level 1 atomic calculation on def2_tzvp Charge 1
================================================
>>> CPU Time used in OVERLAP is 0.00 seconds
>>> wall Time used in OVERLAP is 0.00 seconds
>>> CPU Time used in NucElec is 0.00 seconds
>>> wall Time used in NucElec is 0.00 seconds
>>> CPU Time used in Kinetic is 0.00 seconds
>>> wall Time used in Kinetic is 0.00 seconds
>>> CPU Time used in reg-Jengine is 0.00 seconds
>>> wall Time used in reg-Jengine is 0.00 seconds
The Coulomb energy contribution 0.31254429049827537
>>> CPU Time used in st-Kbuild is 0.00 seconds
>>> wall Time used in st-Kbuild is 0.00 seconds
The Exchange energy contribution 6.57255696211833523E-002
The Fock energy contribution -0.24681872087709200
Total Number of grid points: 18050
>>> CPU Time used in Boxify is 0.00 seconds
>>> wall Time used in Boxify is 0.00 seconds
Max allocated memory, Grid 1.291 MB
>>> CPU Time used in gridgeneration2 is 0.00 seconds
>>> wall Time used in gridgeneration2 is 0.01 seconds
KS electrons/energy: 1.00000000000370 -0.15518863801752 rel.err: 0.37E-11
>>> CPU Time used in II_get_xc_Fock_mat is 0.00 seconds
>>> wall Time used in II_get_xc_Fock_mat is 0.21 seconds
**************************************************************************************###
it E(HF) dE(HF) exit alpha RHshift AO gradient ###
****************************************************************** ********************###
1 -0.4081797494 0.00000000000 0.00 0.00000 0.00 1.70E-01 ###
***********************************************************************************************%%%
Trust Radius Max element Norm RHshift Ratio Dpar/Dtot Ndens(FIFO) SCF it %%%
***********************************************************************************************%%%
>>> CPU Time used in reg-Jengine is 0.00 seconds
>>> wall Time used in reg-Jengine is 0.00 seconds
The Coulomb energy contribution 0.27994016624384022
>>> CPU Time used in st-Kbuild is 0.00 seconds
>>> wall Time used in st-Kbuild is 0.00 seconds
The Exchange energy contribution 6.13807402558555759E-002
The Fock energy contribution -0.21855942598798458
KS electrons/energy: 1.00000000000710 -0.13758909096398 rel.err: 0.71E-11
>>> CPU Time used in II_get_xc_Fock_mat is 0.00 seconds
>>> wall Time used in II_get_xc_Fock_mat is 0.21 seconds
2 -0.4135550506 -0.00537530120 0.00 0.00000 0.00 1.26E-02 ###
>>> CPU Time used in reg-Jengine is 0.00 seconds
>>> wall Time used in reg-Jengine is 0.00 seconds
The Coulomb energy contribution 0.28079402086570104
>>> CPU Time used in st-Kbuild is 0.00 seconds
>>> wall Time used in st-Kbuild is 0.00 seconds
The Exchange energy contribution 6.14875130597158787E-002
The Fock energy contribution -0.21930650780598510
KS electrons/energy: 1.00000000000707 -0.13813916877549 rel.err: 0.71E-11
>>> CPU Time used in II_get_xc_Fock_mat is 0.00 seconds
>>> wall Time used in II_get_xc_Fock_mat is 0.21 seconds
3 -0.4135654474 -0.00001039685 -1.00 0.00000 0.00 8.00E-04 ###
>>> CPU Time used in reg-Jengine is 0.00 seconds
>>> wall Time used in reg-Jengine is 0.00 seconds
The Coulomb energy contribution 0.28079469020777159
>>> CPU Time used in st-Kbuild is 0.00 seconds
>>> wall Time used in st-Kbuild is 0.00 seconds
The Exchange energy contribution 6.14867053306706046E-002
The Fock energy contribution -0.21930798487710101
KS electrons/energy: 1.00000000000708 -0.13814809060643 rel.err: 0.71E-11
>>> CPU Time used in II_get_xc_Fock_mat is 0.00 seconds
>>> wall Time used in II_get_xc_Fock_mat is 0.22 seconds
4 -0.4135655108 -0.00000006341 -1.00 0.00000 0.00 1.51E-06 ###
Matrix type: mtype_dense
>>> CPU Time used in *ATOM is 0.00 seconds
>>> wall Time used in *ATOM is 14.15 seconds
>>> CPU Time used in CS15_INPUT-Mole is 0.00 seconds
>>> wall Time used in CS15_INPUT-Mole is 0.00 seconds
>>> CPU Time used in II_precalc_ScreenMat is 0.00 seconds
>>> wall Time used in II_precalc_ScreenMat is 1 minute 21 seconds
>>> CPU Time used in OVERLAP is 0.00 seconds
>>> wall Time used in OVERLAP is 5.47 seconds
>>> CPU Time used in *S is 0.00 seconds
>>> wall Time used in *S is 5.48 seconds
>>> CPU Time used in NucElec is 0.00 seconds
>>> wall Time used in NucElec is 15.89 seconds
>>> CPU Time used in Kinetic is 0.00 seconds
>>> wall Time used in Kinetic is 5.59 seconds
>>> CPU Time used in *H1 is 0.00 seconds
>>> wall Time used in *H1 is 21.49 seconds
First density: Atoms in molecule guess
>>> CPU Time used in GALPHA is 0.00 seconds
>>> wall Time used in GALPHA is 0.83 seconds
>>> CPU Time used in ALBE is 4 minutes 33 seconds
>>> wall Time used in ALBE is 11.85 seconds
>>> CPU Time used in LINSOL is 0.00 seconds
>>> wall Time used in LINSOL is 0.05 seconds
>>> CPU Time used in FIT-J is 0.00 seconds
>>> wall Time used in FIT-J is 4.60 seconds
>>> CPU Time used in dfJ-Jengine is 4 minutes 33 seconds
>>> wall Time used in dfJ-Jengine is 17.34 seconds
The Coulomb energy contribution 6217.8934209138370
>>> CPU Time used in LINK-Kbuild is 0.00 seconds
>>> wall Time used in LINK-Kbuild is 17.96 seconds
The Exchange energy contribution -86.329926919444191
The Fock energy contribution -6131.5634939943930
Total Number of grid points: 2331660
>>> CPU Time used in Boxify is 0.00 seconds
>>> wall Time used in Boxify is 1.06 seconds
Max allocated memory, Grid 109.689 MB
>>> CPU Time used in gridgeneration2 is 0.00 seconds
>>> wall Time used in gridgeneration2 is 2.00 seconds
KS electrons/energy: 346.99993773026307 -208.99500010874755 rel.err: 0.29E-02
>>> CPU Time used in II_get_xc_Fock_mat is 0.00 seconds
>>> wall Time used in II_get_xc_Fock_mat is 39.79 seconds
Iteration 0 energy: -2074.0021257764279
>>> CPU Time used in *START is 4 minutes 33 seconds
>>> wall Time used in *START is 1 minute 38 seconds
Preparing to do S^1/2 decomposition...
>>> CPU Time used in LWDIAG is 0.00 seconds
>>> wall Time used in LWDIAG is 19.95 seconds
Matrix S has nnz= 1338530 sparsity: 42.437 %
Matrix AO D has nnz= 3104028 sparsity: 98.410 %
Relative convergence threshold for solver: 1.00000000000000002E-002
SCF Convergence criteria for gradient norm: 9.99999974737875164E-005
>>> CPU Time used in INIT SCF is 0.00 seconds
>>> wall Time used in INIT SCF is 0.02 seconds
** Get Fock matrix number 1
>>> CPU Time used in GALPHA is 0.00 seconds
>>> wall Time used in GALPHA is 5.60 seconds
>>> CPU Time used in ALBE is 0.00 seconds
>>> wall Time used in ALBE is 0.08 seconds
>>> CPU Time used in LINSOL is 0.00 seconds
>>> wall Time used in LINSOL is 0.06 seconds
>>> CPU Time used in FIT-J is 0.00 seconds
>>> wall Time used in FIT-J is 5.12 seconds
>>> CPU Time used in dfJ-Jengine is 0.00 seconds
>>> wall Time used in dfJ-Jengine is 10.86 seconds
The Coulomb energy contribution 6297.8989711369477
>>> CPU Time used in LINK-Kbuild is 7 minutes 51 seconds
>>> wall Time used in LINK-Kbuild is 10 minutes 34 seconds
The Exchange energy contribution -81.143334323732944
The Fock energy contribution -6216.7556368133673
KS electrons/energy: 345.99997082346385 -216.24987321262307 rel.err:-0.84E-07
>>> CPU Time used in II_get_xc_Fock_mat is 3 minutes 32 seconds
>>> wall Time used in II_get_xc_Fock_mat is 56.60 seconds
>>> CPU Time used in FCK_FO is 11 minutes 28 seconds
>>> wall Time used in FCK_FO is 11 minutes 50 seconds
>>> CPU Time used in G_GRAD is 0.00 seconds
>>> wall Time used in G_GRAD is 25.03 seconds
**************************************************************************************###
it E(HF) dE(HF) exit alpha RHshift OAO gradient ###
****************************************************************** ********************###
1 -2054.8384066698 0.00000000000 0.00 0.00000 0.00 1.50E+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= 3104028 sparsity: 98.410 %
Matrix AO F has nnz= 3051276 sparsity: 96.738 %
Matrix OAO D has nnz= 3141126 sparsity: 99.586 %
Matrix OAO F has nnz= 3152974 sparsity: 99.962 %
>>> CPU Time used in AVERAG is 0.00 seconds
>>> wall Time used in AVERAG is 8.38 seconds
** Get new density
OAO gradnorm 1.5009454645123330
Number of densities in queue: 0
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.120288 au
-E(HOMO): -0.220664 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.100376 au
>>> CPU Time used in HOMO-LUMO gap is 0.00 seconds
>>> wall Time used in HOMO-LUMO gap is 6.62 seconds
First mu: 0.0000000000000000
Error of red space iteration 1: 0.9545687610 (mu = 0.00, xmax = 0.882709E-01, xnorm = 0.135080E+01, THR = 0.150095E-01)
Error of red space iteration 2: 0.7585836396 (mu = 0.00, xmax = 0.915957E-01, xnorm = 0.134955E+01, THR = 0.150095E-01)
Error of red space iteration 3: 0.3688758711 (mu = 0.00, xmax = 0.105045E+00, xnorm = 0.138293E+01, THR = 0.150095E-01)
Error of red space iteration 4: 0.2209100733 (mu = 0.00, xmax = 0.117422E+00, xnorm = 0.142405E+01, THR = 0.150095E-01)
Error went down by 70.88%
Error of red space iteration 5: 0.1712988877 (mu = 0.00, xmax = 0.132002E+00, xnorm = 0.148720E+01, THR = 0.150095E-01)
Error of red space iteration 6: 0.1284999895 (mu = 0.00, xmax = 0.151471E+00, xnorm = 0.157470E+01, THR = 0.150095E-01)
Error of red space iteration 7: 0.0905435656 (mu = 0.00, xmax = 0.168779E+00, xnorm = 0.165648E+01, THR = 0.150095E-01)
Error went down by 47.14%
Residual is not going down, increase level shift
Current level shift is 0.0000000000000000
New level shift set to: -0.50000000000000000
Error of red space iteration 8: 0.5575197338 (mu = -0.50, xmax = 0.142616E+00, xnorm = 0.141468E+01, THR = 0.150095E-01)
Error of red space iteration 9: 0.3362467469 (mu = -0.50, xmax = 0.111409E+00, xnorm = 0.113714E+01, THR = 0.150095E-01)
Error of red space iteration 10: 0.2102148692 (mu = -0.50, xmax = 0.921584E-01, xnorm = 0.102643E+01, THR = 0.150095E-01)
Error went down by 62.29%
Error of red space iteration 11: 0.1093698408 (mu = -0.50, xmax = 0.830060E-01, xnorm = 0.982984E+00, THR = 0.150095E-01)
Error of red space iteration 12: 0.0511829548 (mu = -0.50, xmax = 0.782411E-01, xnorm = 0.963074E+00, THR = 0.150095E-01)
Error of red space iteration 13: 0.0340096822 (mu = -0.50, xmax = 0.758994E-01, xnorm = 0.957906E+00, THR = 0.150095E-01)
Error went down by 68.90%
Error of red space iteration 14: 0.0179292913 (mu = -0.50, xmax = 0.748743E-01, xnorm = 0.955693E+00, THR = 0.150095E-01)
Error of red space iteration 15: 0.0097498731 (mu = -0.50, xmax = 0.747183E-01, xnorm = 0.954883E+00, THR = 0.150095E-01)
Newton equations converged in 15 iterations!
>>> CPU Time used in CROP solver is 2 minutes 17 seconds
>>> wall Time used in CROP solver is 4 minutes 1 second
>>> CPU Time used in NEW D is 25.13 seconds
>>> wall Time used in NEW D is 25.13 seconds
No. of matmuls in get_density: 129
>>> CPU Time used in G_DENS is 2 minutes 47 seconds
>>> wall Time used in G_DENS is 4 minutes 50 seconds
>>> CPU Time used in SCF iteration is 14 minutes 14 seconds
>>> wall Time used in SCF iteration is 17 minutes 14 seconds
** Get Fock matrix number 2
>>> CPU Time used in GALPHA is 5.19 seconds
>>> wall Time used in GALPHA is 5.19 seconds
>>> CPU Time used in ALBE is 0.08 seconds
>>> wall Time used in ALBE is 0.08 seconds
>>> CPU Time used in LINSOL is 0.05 seconds
>>> wall Time used in LINSOL is 0.05 seconds
>>> CPU Time used in FIT-J is 4.59 seconds
>>> wall Time used in FIT-J is 4.60 seconds
>>> CPU Time used in dfJ-Jengine is 9.91 seconds
>>> wall Time used in dfJ-Jengine is 9.91 seconds
The Coulomb energy contribution 6259.2775790082851
>>> CPU Time used in LINK-Kbuild is 10 minutes 20 seconds
>>> wall Time used in LINK-Kbuild is 10 minutes 31 seconds
The Exchange energy contribution -80.415561904109367
The Fock energy contribution -6178.8620171043749
KS electrons/energy: 345.99996868670837 -213.27177809536138 rel.err:-0.91E-07
>>> CPU Time used in II_get_xc_Fock_mat is 51.93 seconds
>>> wall Time used in II_get_xc_Fock_mat is 52.68 seconds
0.60000 (xnorm) 0.07472 0.95488 0.50 0.4576 0.0000 0 1 %%%
Trust radius based on max norm!
% trust-radius ok, h = 0.59999999999999998
>>> CPU Time used in FCK_FO is 11 minutes 30 seconds
>>> wall Time used in FCK_FO is 11 minutes 42 seconds
>>> CPU Time used in G_GRAD is 25.16 seconds
>>> wall Time used in G_GRAD is 26.16 seconds
2 -2055.6420120615 -0.80360539174 0.00 0.00000 0.50 8.45E-01 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 3108252 sparsity: 98.544 %
Matrix AO F has nnz= 3054408 sparsity: 96.837 %
Matrix OAO D has nnz= 3141702 sparsity: 99.605 %
Matrix OAO F has nnz= 3153060 sparsity: 99.965 %
>>> CPU Time used in AVERAG is 8.36 seconds
>>> wall Time used in AVERAG is 8.51 seconds
** Get new density
OAO gradnorm 0.84474810026189029
Number of densities in queue: 1
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.167948 au
-E(HOMO): -0.308382 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.140434 au
>>> CPU Time used in HOMO-LUMO gap is 6.69 seconds
>>> wall Time used in HOMO-LUMO gap is 6.69 seconds
First mu: 0.0000000000000000
Error of red space iteration 1: 0.7290853637 (mu = 0.00, xmax = 0.363519E-01, xnorm = 0.505958E+00, THR = 0.844748E-02)
Error of red space iteration 2: 0.7093749726 (mu = 0.00, xmax = 0.329885E-01, xnorm = 0.447528E+00, THR = 0.844748E-02)
Error of red space iteration 3: 0.2236421411 (mu = 0.00, xmax = 0.335183E-01, xnorm = 0.440522E+00, THR = 0.844748E-02)
Error of red space iteration 4: 0.0818671659 (mu = 0.00, xmax = 0.350879E-01, xnorm = 0.435601E+00, THR = 0.844748E-02)
Error went down by 88.46%
Error of red space iteration 5: 0.0528420499 (mu = 0.00, xmax = 0.363814E-01, xnorm = 0.435805E+00, THR = 0.844748E-02)
Error of red space iteration 6: 0.0309357055 (mu = 0.00, xmax = 0.378157E-01, xnorm = 0.437780E+00, THR = 0.844748E-02)
Error of red space iteration 7: 0.0175871345 (mu = 0.00, xmax = 0.390322E-01, xnorm = 0.440300E+00, THR = 0.844748E-02)
Error went down by 66.72%
Error of red space iteration 8: 0.0129394392 (mu = 0.00, xmax = 0.398142E-01, xnorm = 0.442906E+00, THR = 0.844748E-02)
Error of red space iteration 9: 0.0093498771 (mu = 0.00, xmax = 0.404239E-01, xnorm = 0.445407E+00, THR = 0.844748E-02)
Error of red space iteration 10: 0.0064333333 (mu = 0.00, xmax = 0.408401E-01, xnorm = 0.447583E+00, THR = 0.844748E-02)
Newton equations converged in 10 iterations!
>>> CPU Time used in CROP solver is 3 minutes 55 seconds
>>> wall Time used in CROP solver is 4 minutes 0 seconds
>>> CPU Time used in NEW D is 23.19 seconds
>>> wall Time used in NEW D is 23.19 seconds
No. of matmuls in get_density: 126
>>> CPU Time used in G_DENS is 7 minutes 25 seconds
>>> wall Time used in G_DENS is 4 minutes 47 seconds
>>> CPU Time used in SCF iteration is 19 minutes 29 seconds
>>> wall Time used in SCF iteration is 17 minutes 4 seconds
** Get Fock matrix number 3
>>> CPU Time used in GALPHA is 0.00 seconds
>>> wall Time used in GALPHA is 5.51 seconds
>>> CPU Time used in ALBE is 0.00 seconds
>>> wall Time used in ALBE is 0.08 seconds
>>> CPU Time used in LINSOL is 0.00 seconds
>>> wall Time used in LINSOL is 0.05 seconds
>>> CPU Time used in FIT-J is 0.00 seconds
>>> wall Time used in FIT-J is 5.37 seconds
>>> CPU Time used in dfJ-Jengine is 0.00 seconds
>>> wall Time used in dfJ-Jengine is 11.00 seconds
The Coulomb energy contribution 6259.5705901070050
>>> CPU Time used in LINK-Kbuild is 7 minutes 53 seconds
>>> wall Time used in LINK-Kbuild is 10 minutes 22 seconds
The Exchange energy contribution -80.590382437632115
The Fock energy contribution -6178.9802076696105
KS electrons/energy: 345.99996680114975 -213.86194057410754 rel.err:-0.96E-07
>>> CPU Time used in II_get_xc_Fock_mat is 51.97 seconds
>>> wall Time used in II_get_xc_Fock_mat is 52.55 seconds
0.60000 (xnorm) 0.04084 0.44758 -0.00 0.4815 0.5803 1 2 %%%
Trust radius based on max norm!
% trust-radius ok, h = 0.59999999999999998
>>> CPU Time used in FCK_FO is 8 minutes 49 seconds
>>> wall Time used in FCK_FO is 11 minutes 34 seconds
>>> CPU Time used in G_GRAD is 24.89 seconds
>>> wall Time used in G_GRAD is 25.04 seconds
3 -2055.7962323810 -0.15422031950 0.00 0.00000 -0.00 4.72E-01 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 3103986 sparsity: 98.409 %
Matrix AO F has nnz= 3049542 sparsity: 96.683 %
Matrix OAO D has nnz= 3140860 sparsity: 99.578 %
Matrix OAO F has nnz= 3153086 sparsity: 99.965 %
>>> CPU Time used in AVERAG is 8.32 seconds
>>> wall Time used in AVERAG is 8.33 seconds
** Get new density
OAO gradnorm 0.47164089090451528
Number of densities in queue: 2
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.179876 au
-E(HOMO): -0.318478 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.138602 au
>>> CPU Time used in HOMO-LUMO gap is 6.62 seconds
>>> wall Time used in HOMO-LUMO gap is 6.76 seconds
First mu: 0.0000000000000000
Error of red space iteration 1: 0.3597255296 (mu = 0.00, xmax = 0.208792E-01, xnorm = 0.247800E+00, THR = 0.471641E-02)
Error of red space iteration 2: 0.3388896868 (mu = 0.00, xmax = 0.232130E-01, xnorm = 0.235045E+00, THR = 0.471641E-02)
Error of red space iteration 3: 0.1013780306 (mu = 0.00, xmax = 0.243957E-01, xnorm = 0.232651E+00, THR = 0.471641E-02)
Error of red space iteration 4: 0.0450333759 (mu = 0.00, xmax = 0.256321E-01, xnorm = 0.231427E+00, THR = 0.471641E-02)
Error went down by 86.71%
Error of red space iteration 5: 0.0312902984 (mu = 0.00, xmax = 0.269792E-01, xnorm = 0.232935E+00, THR = 0.471641E-02)
Error of red space iteration 6: 0.0197039288 (mu = 0.00, xmax = 0.282536E-01, xnorm = 0.235285E+00, THR = 0.471641E-02)
Error of red space iteration 7: 0.0111994321 (mu = 0.00, xmax = 0.293664E-01, xnorm = 0.238138E+00, THR = 0.471641E-02)
Error went down by 64.21%
Error of red space iteration 8: 0.0083094153 (mu = 0.00, xmax = 0.301735E-01, xnorm = 0.240737E+00, THR = 0.471641E-02)
Error of red space iteration 9: 0.0056100252 (mu = 0.00, xmax = 0.307713E-01, xnorm = 0.242911E+00, THR = 0.471641E-02)
Error of red space iteration 10: 0.0034154035 (mu = 0.00, xmax = 0.312008E-01, xnorm = 0.244674E+00, THR = 0.471641E-02)
Newton equations converged in 10 iterations!
>>> CPU Time used in CROP solver is 3 minutes 53 seconds
>>> wall Time used in CROP solver is 3 minutes 56 seconds
>>> CPU Time used in NEW D is 20.89 seconds
>>> wall Time used in NEW D is 20.90 seconds
No. of matmuls in get_density: 125
>>> CPU Time used in G_DENS is 4 minutes 37 seconds
>>> wall Time used in G_DENS is 4 minutes 41 seconds
>>> CPU Time used in SCF iteration is 13 minutes 59 seconds
>>> wall Time used in SCF iteration is 16 minutes 48 seconds
** Get Fock matrix number 4
>>> CPU Time used in GALPHA is 5.05 seconds
>>> wall Time used in GALPHA is 5.05 seconds
>>> CPU Time used in ALBE is 0.07 seconds
>>> wall Time used in ALBE is 0.08 seconds
>>> CPU Time used in LINSOL is 0.05 seconds
>>> wall Time used in LINSOL is 0.05 seconds
>>> CPU Time used in FIT-J is 4.46 seconds
>>> wall Time used in FIT-J is 4.67 seconds
>>> CPU Time used in dfJ-Jengine is 9.63 seconds
>>> wall Time used in dfJ-Jengine is 9.84 seconds
The Coulomb energy contribution 6265.7788197150130
>>> CPU Time used in LINK-Kbuild is 10 minutes 12 seconds
>>> wall Time used in LINK-Kbuild is 10 minutes 19 seconds
The Exchange energy contribution -80.618623038000237
The Fock energy contribution -6185.1601966772741
KS electrons/energy: 345.99996810747604 -213.98295163958755 rel.err:-0.92E-07
>>> CPU Time used in II_get_xc_Fock_mat is 50.63 seconds
>>> wall Time used in II_get_xc_Fock_mat is 50.64 seconds
0.60000 (xnorm) 0.03120 0.24467 -0.00 0.7785 0.7280 2 3 %%%
Trust radius based on max norm!
% Expand trust-radius by a factor 1.2000000000000000 h(old), h(new): 0.59999999999999998 0.71999999999999997
Absolute max step allowed is 0.59999999999999998 , resetting trust radius!
>>> CPU Time used in FCK_FO is 11 minutes 21 seconds
>>> wall Time used in FCK_FO is 11 minutes 28 seconds
>>> CPU Time used in G_GRAD is 24.95 seconds
>>> wall Time used in G_GRAD is 24.96 seconds
4 -2055.8678362763 -0.07160389531 0.00 0.00000 -0.00 1.23E-01 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 3102770 sparsity: 98.370 %
Matrix AO F has nnz= 3043034 sparsity: 96.476 %
Matrix OAO D has nnz= 3139864 sparsity: 99.546 %
Matrix OAO F has nnz= 3153126 sparsity: 99.967 %
>>> CPU Time used in AVERAG is 8.25 seconds
>>> wall Time used in AVERAG is 8.25 seconds
** Get new density
OAO gradnorm 0.12299182264707557
Number of densities in queue: 3
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.163912 au
-E(HOMO): -0.304268 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.140356 au
>>> CPU Time used in HOMO-LUMO gap is 6.51 seconds
>>> wall Time used in HOMO-LUMO gap is 6.52 seconds
First mu: 0.0000000000000000
Error of red space iteration 1: 0.1020349632 (mu = 0.00, xmax = 0.466758E-02, xnorm = 0.837297E-01, THR = 0.122992E-02)
Error of red space iteration 2: 0.0835451046 (mu = 0.00, xmax = 0.447459E-02, xnorm = 0.782124E-01, THR = 0.122992E-02)
Error of red space iteration 3: 0.0343145032 (mu = 0.00, xmax = 0.445474E-02, xnorm = 0.764749E-01, THR = 0.122992E-02)
Error of red space iteration 4: 0.0132181678 (mu = 0.00, xmax = 0.456614E-02, xnorm = 0.761469E-01, THR = 0.122992E-02)
Error went down by 84.18%
Error of red space iteration 5: 0.0095771002 (mu = 0.00, xmax = 0.468014E-02, xnorm = 0.766695E-01, THR = 0.122992E-02)
Error of red space iteration 6: 0.0067520780 (mu = 0.00, xmax = 0.479816E-02, xnorm = 0.776285E-01, THR = 0.122992E-02)
Error of red space iteration 7: 0.0051214810 (mu = 0.00, xmax = 0.491653E-02, xnorm = 0.792172E-01, THR = 0.122992E-02)
Error went down by 46.52%
Residual is not going down, increase level shift
Current level shift is 0.0000000000000000
New level shift set to: -0.10000000000000001
Error of red space iteration 8: 0.0042862991 (mu = -0.10, xmax = 0.476142E-02, xnorm = 0.774489E-01, THR = 0.122992E-02)
Error of red space iteration 9: 0.0032111776 (mu = -0.10, xmax = 0.471730E-02, xnorm = 0.766623E-01, THR = 0.122992E-02)
Error of red space iteration 10: 0.0025413925 (mu = -0.10, xmax = 0.463781E-02, xnorm = 0.761605E-01, THR = 0.122992E-02)
Error went down by 40.71%
Residual is not going down, increase level shift
Current level shift is -0.10000000000000001
New level shift set to: -0.20000000000000001
Error of red space iteration 11: 0.0155783164 (mu = -0.20, xmax = 0.460529E-02, xnorm = 0.747404E-01, THR = 0.122992E-02)
Error of red space iteration 12: 0.0107768815 (mu = -0.20, xmax = 0.460572E-02, xnorm = 0.738953E-01, THR = 0.122992E-02)
Error of red space iteration 13: 0.0049810045 (mu = -0.20, xmax = 0.431400E-02, xnorm = 0.703203E-01, THR = 0.122992E-02)
Error went down by 68.03%
Error of red space iteration 14: 0.0039428135 (mu = -0.20, xmax = 0.422000E-02, xnorm = 0.693867E-01, THR = 0.122992E-02)
Error of red space iteration 15: 0.0015624465 (mu = -0.20, xmax = 0.417512E-02, xnorm = 0.689242E-01, THR = 0.122992E-02)
Error of red space iteration 16: 0.0010191129 (mu = -0.20, xmax = 0.417472E-02, xnorm = 0.688309E-01, THR = 0.122992E-02)
Newton equations converged in 16 iterations!
>>> CPU Time used in CROP solver is 8 minutes 46 seconds
>>> wall Time used in CROP solver is 7 minutes 22 seconds
>>> CPU Time used in NEW D is 0.00 seconds
>>> wall Time used in NEW D is 16.73 seconds
No. of matmuls in get_density: 183
>>> CPU Time used in G_DENS is 9 minutes 5 seconds
>>> wall Time used in G_DENS is 8 minutes 3 seconds
>>> CPU Time used in SCF iteration is 20 minutes 59 seconds
>>> wall Time used in SCF iteration is 20 minutes 4 seconds
** Get Fock matrix number 5
>>> CPU Time used in GALPHA is 0.00 seconds
>>> wall Time used in GALPHA is 4.85 seconds
>>> CPU Time used in ALBE is 0.00 seconds
>>> wall Time used in ALBE is 0.08 seconds
>>> CPU Time used in LINSOL is 0.00 seconds
>>> wall Time used in LINSOL is 0.05 seconds
>>> CPU Time used in FIT-J is 0.00 seconds
>>> wall Time used in FIT-J is 4.55 seconds
>>> CPU Time used in dfJ-Jengine is 0.00 seconds
>>> wall Time used in dfJ-Jengine is 9.52 seconds
The Coulomb energy contribution 6264.2790079634960
>>> CPU Time used in LINK-Kbuild is 9 minutes 38 seconds
>>> wall Time used in LINK-Kbuild is 10 minutes 46 seconds
The Exchange energy contribution -80.607770161852130
The Fock energy contribution -6183.6712378020165
KS electrons/energy: 345.99996790266891 -213.92218924957996 rel.err:-0.93E-07
>>> CPU Time used in II_get_xc_Fock_mat is 50.54 seconds
>>> wall Time used in II_get_xc_Fock_mat is 52.06 seconds
0.60000 (xnorm) 0.00417 0.06883 0.20 0.7995 0.7437 3 4 %%%
Trust radius based on max norm!
% Too large difference between trust-radius and actual step. Reduce trust-radius
% h(old), h(new): 0.59999999999999998 0.41999999999999998
>>> CPU Time used in FCK_FO is 10 minutes 33 seconds
>>> wall Time used in FCK_FO is 11 minutes 56 seconds
>>> CPU Time used in G_GRAD is 24.93 seconds
>>> wall Time used in G_GRAD is 26.17 seconds
5 -2055.8744087143 -0.00657243793 0.00 0.00000 0.20 3.62E-02 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 3101866 sparsity: 98.342 %
Matrix AO F has nnz= 3041356 sparsity: 96.423 %
Matrix OAO D has nnz= 3139908 sparsity: 99.548 %
Matrix OAO F has nnz= 3153056 sparsity: 99.964 %
>>> CPU Time used in AVERAG is 8.37 seconds
>>> wall Time used in AVERAG is 8.43 seconds
** Get new density
OAO gradnorm 3.61970313088096768E-002
Number of densities in queue: 4
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.162426 au
-E(HOMO): -0.305866 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.143440 au
>>> CPU Time used in HOMO-LUMO gap is 6.83 seconds
>>> wall Time used in HOMO-LUMO gap is 6.83 seconds
First mu: 0.0000000000000000
Error of red space iteration 1: 0.0353764593 (mu = 0.00, xmax = 0.134854E-02, xnorm = 0.286256E-01, THR = 0.361970E-03)
Error of red space iteration 2: 0.0326399809 (mu = 0.00, xmax = 0.125427E-02, xnorm = 0.268879E-01, THR = 0.361970E-03)
Error of red space iteration 3: 0.0119649853 (mu = 0.00, xmax = 0.121081E-02, xnorm = 0.265248E-01, THR = 0.361970E-03)
Error of red space iteration 4: 0.0055923067 (mu = 0.00, xmax = 0.117541E-02, xnorm = 0.266036E-01, THR = 0.361970E-03)
Error went down by 82.87%
Error of red space iteration 5: 0.0040148721 (mu = 0.00, xmax = 0.115958E-02, xnorm = 0.270291E-01, THR = 0.361970E-03)
Error of red space iteration 6: 0.0030907913 (mu = 0.00, xmax = 0.120108E-02, xnorm = 0.277612E-01, THR = 0.361970E-03)
Error of red space iteration 7: 0.0025704001 (mu = 0.00, xmax = 0.135925E-02, xnorm = 0.291159E-01, THR = 0.361970E-03)
Error went down by 35.98%
Residual is not going down, increase level shift
Current level shift is 0.0000000000000000
New level shift set to: -0.10000000000000001
Error of red space iteration 8: 0.0015187451 (mu = -0.10, xmax = 0.138871E-02, xnorm = 0.290731E-01, THR = 0.361970E-03)
Error of red space iteration 9: 0.0012574505 (mu = -0.10, xmax = 0.135525E-02, xnorm = 0.286274E-01, THR = 0.361970E-03)
Error of red space iteration 10: 0.0008428939 (mu = -0.10, xmax = 0.133615E-02, xnorm = 0.284287E-01, THR = 0.361970E-03)
Error went down by 44.50%
Residual is not going down, increase level shift
Current level shift is -0.10000000000000001
New level shift set to: -0.20000000000000001
Error of red space iteration 11: 0.0019233014 (mu = -0.20, xmax = 0.125937E-02, xnorm = 0.273881E-01, THR = 0.361970E-03)
Error of red space iteration 12: 0.0017256174 (mu = -0.20, xmax = 0.121648E-02, xnorm = 0.266303E-01, THR = 0.361970E-03)
Error of red space iteration 13: 0.0011604272 (mu = -0.20, xmax = 0.116322E-02, xnorm = 0.260422E-01, THR = 0.361970E-03)
Error went down by 39.66%
Residual is not going down, increase level shift
Current level shift is -0.20000000000000001
New level shift set to: -0.40000000000000002
Error of red space iteration 14: 0.0039156682 (mu = -0.40, xmax = 0.106012E-02, xnorm = 0.242873E-01, THR = 0.361970E-03)
Error of red space iteration 15: 0.0026060118 (mu = -0.40, xmax = 0.939497E-03, xnorm = 0.222716E-01, THR = 0.361970E-03)
Error of red space iteration 16: 0.0017973398 (mu = -0.40, xmax = 0.884454E-03, xnorm = 0.214849E-01, THR = 0.361970E-03)
Error went down by 54.10%
Error of red space iteration 17: 0.0011038213 (mu = -0.40, xmax = 0.884876E-03, xnorm = 0.209926E-01, THR = 0.361970E-03)
Error of red space iteration 18: 0.0005772108 (mu = -0.40, xmax = 0.888912E-03, xnorm = 0.207335E-01, THR = 0.361970E-03)
Error of red space iteration 19: 0.0003960621 (mu = -0.40, xmax = 0.890317E-03, xnorm = 0.206288E-01, THR = 0.361970E-03)
Error went down by 64.12%
Error of red space iteration 20: 0.0002206861 (mu = -0.40, xmax = 0.889769E-03, xnorm = 0.205660E-01, THR = 0.361970E-03)
Newton equations converged in 20 iterations!
>>> CPU Time used in CROP solver is 6 minutes 18 seconds
>>> wall Time used in CROP solver is 7 minutes 36 seconds
>>> CPU Time used in NEW D is 14.70 seconds
>>> wall Time used in NEW D is 14.70 seconds
No. of matmuls in get_density: 222
>>> CPU Time used in G_DENS is 8 minutes 44 seconds
>>> wall Time used in G_DENS is 8 minutes 16 seconds
>>> CPU Time used in SCF iteration is 19 minutes 50 seconds
>>> wall Time used in SCF iteration is 20 minutes 47 seconds
** Get Fock matrix number 6
>>> CPU Time used in GALPHA is 0.00 seconds
>>> wall Time used in GALPHA is 5.70 seconds
>>> CPU Time used in ALBE is 0.00 seconds
>>> wall Time used in ALBE is 0.07 seconds
>>> CPU Time used in LINSOL is 0.00 seconds
>>> wall Time used in LINSOL is 0.05 seconds
>>> CPU Time used in FIT-J is 0.00 seconds
>>> wall Time used in FIT-J is 4.97 seconds
>>> CPU Time used in dfJ-Jengine is 0.00 seconds
>>> wall Time used in dfJ-Jengine is 10.79 seconds
The Coulomb energy contribution 6263.6687251882740
>>> CPU Time used in LINK-Kbuild is 11 minutes 20 seconds
>>> wall Time used in LINK-Kbuild is 10 minutes 30 seconds
The Exchange energy contribution -80.602630225497862
The Fock energy contribution -6183.0660949628964
KS electrons/energy: 345.99996784848116 -213.89700990893920 rel.err:-0.93E-07
>>> CPU Time used in II_get_xc_Fock_mat is 0.00 seconds
>>> wall Time used in II_get_xc_Fock_mat is 56.96 seconds
0.42000 (xnorm) 0.00089 0.02057 0.40 0.7701 0.6631 4 5 %%%
Trust radius based on max norm!
% Expand trust-radius by a factor 1.2000000000000000 h(old), h(new): 0.41999999999999998 0.50400000000000000
>>> CPU Time used in FCK_FO is 11 minutes 20 seconds
>>> wall Time used in FCK_FO is 11 minutes 46 seconds
>>> CPU Time used in G_GRAD is 0.00 seconds
>>> wall Time used in G_GRAD is 24.86 seconds
6 -2055.8750430749 -0.00063436058 0.00 0.00000 0.40 1.05E-02 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 3101494 sparsity: 98.330 %
Matrix AO F has nnz= 3040402 sparsity: 96.393 %
Matrix OAO D has nnz= 3139768 sparsity: 99.543 %
Matrix OAO F has nnz= 3153060 sparsity: 99.965 %
>>> CPU Time used in AVERAG is 0.00 seconds
>>> wall Time used in AVERAG is 8.31 seconds
** Get new density
OAO gradnorm 1.04852302451884701E-002
Number of densities in queue: 5
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.165330 au
-E(HOMO): -0.308344 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.143013 au
>>> CPU Time used in HOMO-LUMO gap is 0.00 seconds
>>> wall Time used in HOMO-LUMO gap is 6.61 seconds
First mu: 0.0000000000000000
Error of red space iteration 1: 0.0128400062 (mu = 0.00, xmax = 0.637859E-03, xnorm = 0.889326E-02, THR = 0.104852E-03)
Error of red space iteration 2: 0.0112521242 (mu = 0.00, xmax = 0.592604E-03, xnorm = 0.929706E-02, THR = 0.104852E-03)
Error of red space iteration 3: 0.0043166278 (mu = 0.00, xmax = 0.595374E-03, xnorm = 0.983404E-02, THR = 0.104852E-03)
Error of red space iteration 4: 0.0029687976 (mu = 0.00, xmax = 0.629938E-03, xnorm = 0.105382E-01, THR = 0.104852E-03)
Error went down by 73.62%
Error of red space iteration 5: 0.0027110443 (mu = 0.00, xmax = 0.728193E-03, xnorm = 0.116639E-01, THR = 0.104852E-03)
Error of red space iteration 6: 0.0023452648 (mu = 0.00, xmax = 0.894595E-03, xnorm = 0.136923E-01, THR = 0.104852E-03)
Error of red space iteration 7: 0.0017627078 (mu = 0.00, xmax = 0.114239E-02, xnorm = 0.170522E-01, THR = 0.104852E-03)
Error went down by 34.98%
Residual is not going down, increase level shift
Current level shift is 0.0000000000000000
New level shift set to: -0.10000000000000001
Error of red space iteration 8: 0.0013781484 (mu = -0.10, xmax = 0.121401E-02, xnorm = 0.183658E-01, THR = 0.104852E-03)
Error of red space iteration 9: 0.0011104078 (mu = -0.10, xmax = 0.109432E-02, xnorm = 0.170785E-01, THR = 0.104852E-03)
Error of red space iteration 10: 0.0005849218 (mu = -0.10, xmax = 0.100927E-02, xnorm = 0.163216E-01, THR = 0.104852E-03)
Error went down by 57.56%
Error of red space iteration 11: 0.0003070861 (mu = -0.10, xmax = 0.970364E-03, xnorm = 0.160341E-01, THR = 0.104852E-03)
Error of red space iteration 12: 0.0002092261 (mu = -0.10, xmax = 0.956370E-03, xnorm = 0.159393E-01, THR = 0.104852E-03)
Error of red space iteration 13: 0.0001504999 (mu = -0.10, xmax = 0.947248E-03, xnorm = 0.158923E-01, THR = 0.104852E-03)
Error went down by 50.99%
Error of red space iteration 14: 0.0000887405 (mu = -0.10, xmax = 0.940335E-03, xnorm = 0.158609E-01, THR = 0.104852E-03)
Newton equations converged in 14 iterations!
>>> CPU Time used in CROP solver is 4 minutes 49 seconds
>>> wall Time used in CROP solver is 5 minutes 23 seconds
>>> CPU Time used in NEW D is 0.00 seconds
>>> wall Time used in NEW D is 14.69 seconds
No. of matmuls in get_density: 162
>>> CPU Time used in G_DENS is 4 minutes 49 seconds
>>> wall Time used in G_DENS is 6 minutes 2 seconds
>>> CPU Time used in SCF iteration is 16 minutes 10 seconds
>>> wall Time used in SCF iteration is 18 minutes 22 seconds
** Get Fock matrix number 7
>>> CPU Time used in GALPHA is 0.00 seconds
>>> wall Time used in GALPHA is 5.97 seconds
>>> CPU Time used in ALBE is 0.00 seconds
>>> wall Time used in ALBE is 0.07 seconds
>>> CPU Time used in LINSOL is 0.00 seconds
>>> wall Time used in LINSOL is 0.05 seconds
>>> CPU Time used in FIT-J is 0.00 seconds
>>> wall Time used in FIT-J is 5.20 seconds
>>> CPU Time used in dfJ-Jengine is 0.00 seconds
>>> wall Time used in dfJ-Jengine is 11.29 seconds
The Coulomb energy contribution 6263.6643386492442
>>> CPU Time used in LINK-Kbuild is 10 minutes 11 seconds
>>> wall Time used in LINK-Kbuild is 10 minutes 29 seconds
The Exchange energy contribution -80.603905342481369
The Fock energy contribution -6183.0604333070451
KS electrons/energy: 345.99996781872449 -213.89791743214352 rel.err:-0.93E-07
>>> CPU Time used in II_get_xc_Fock_mat is 51.32 seconds
>>> wall Time used in II_get_xc_Fock_mat is 52.22 seconds
0.50400 (xnorm) 0.00094 0.01586 0.10 0.5935 0.7248 5 6 %%%
Trust radius based on max norm!
% trust-radius ok, h = 0.50400000000000000
>>> CPU Time used in FCK_FO is 11 minutes 7 seconds
>>> wall Time used in FCK_FO is 11 minutes 41 seconds
>>> CPU Time used in G_GRAD is 25.07 seconds
>>> wall Time used in G_GRAD is 25.18 seconds
7 -2055.8751278466 -0.00008477171 0.00 0.00000 0.10 9.93E-03 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 3101472 sparsity: 98.329 %
Matrix AO F has nnz= 3038684 sparsity: 96.338 %
Matrix OAO D has nnz= 3139500 sparsity: 99.535 %
Matrix OAO F has nnz= 3153030 sparsity: 99.964 %
>>> CPU Time used in AVERAG is 8.45 seconds
>>> wall Time used in AVERAG is 8.45 seconds
** Get new density
OAO gradnorm 9.92976210162134672E-003
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.165590 au
-E(HOMO): -0.308906 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.143316 au
>>> CPU Time used in HOMO-LUMO gap is 6.60 seconds
>>> wall Time used in HOMO-LUMO gap is 6.82 seconds
First mu: 0.0000000000000000
Error of red space iteration 1: 0.0083295788 (mu = 0.00, xmax = 0.630480E-03, xnorm = 0.677556E-02, THR = 0.992976E-04)
Error of red space iteration 2: 0.0079384012 (mu = 0.00, xmax = 0.619138E-03, xnorm = 0.629020E-02, THR = 0.992976E-04)
Error of red space iteration 3: 0.0027650227 (mu = 0.00, xmax = 0.650447E-03, xnorm = 0.631605E-02, THR = 0.992976E-04)
Error of red space iteration 4: 0.0014395792 (mu = 0.00, xmax = 0.681217E-03, xnorm = 0.642361E-02, THR = 0.992976E-04)
Error went down by 81.87%
Error of red space iteration 5: 0.0011891825 (mu = 0.00, xmax = 0.708899E-03, xnorm = 0.664612E-02, THR = 0.992976E-04)
Error of red space iteration 6: 0.0009917841 (mu = 0.00, xmax = 0.746412E-03, xnorm = 0.698641E-02, THR = 0.992976E-04)
Error of red space iteration 7: 0.0008407965 (mu = 0.00, xmax = 0.795921E-03, xnorm = 0.754385E-02, THR = 0.992976E-04)
Error went down by 29.30%
Residual is not going down, increase level shift
Current level shift is 0.0000000000000000
New level shift set to: -0.10000000000000001
Error of red space iteration 8: 0.0004105690 (mu = -0.10, xmax = 0.791733E-03, xnorm = 0.769723E-02, THR = 0.992976E-04)
Error of red space iteration 9: 0.0003603379 (mu = -0.10, xmax = 0.775358E-03, xnorm = 0.765977E-02, THR = 0.992976E-04)
Error of red space iteration 10: 0.0002435158 (mu = -0.10, xmax = 0.762835E-03, xnorm = 0.765484E-02, THR = 0.992976E-04)
Error went down by 40.69%
Residual is not going down, increase level shift
Current level shift is -0.10000000000000001
New level shift set to: -0.20000000000000001
Error of red space iteration 11: 0.0005369910 (mu = -0.20, xmax = 0.725125E-03, xnorm = 0.740623E-02, THR = 0.992976E-04)
Error of red space iteration 12: 0.0004390361 (mu = -0.20, xmax = 0.700097E-03, xnorm = 0.720741E-02, THR = 0.992976E-04)
Error of red space iteration 13: 0.0003272059 (mu = -0.20, xmax = 0.676499E-03, xnorm = 0.705252E-02, THR = 0.992976E-04)
Error went down by 39.07%
Residual is not going down, increase level shift
Current level shift is -0.20000000000000001
New level shift set to: -0.40000000000000002
Error of red space iteration 14: 0.0011870963 (mu = -0.40, xmax = 0.620239E-03, xnorm = 0.655851E-02, THR = 0.992976E-04)
Error of red space iteration 15: 0.0010281904 (mu = -0.40, xmax = 0.585444E-03, xnorm = 0.611285E-02, THR = 0.992976E-04)
Error of red space iteration 16: 0.0006374227 (mu = -0.40, xmax = 0.549705E-03, xnorm = 0.575562E-02, THR = 0.992976E-04)
Error went down by 46.30%
Residual is not going down, increase level shift
Current level shift is -0.40000000000000002
New level shift set to: -0.80000000000000004
Error of red space iteration 17: 0.0017630015 (mu = -0.80, xmax = 0.473285E-03, xnorm = 0.504542E-02, THR = 0.992976E-04)
Error of red space iteration 18: 0.0015317095 (mu = -0.80, xmax = 0.436190E-03, xnorm = 0.452198E-02, THR = 0.992976E-04)
Error of red space iteration 19: 0.0006435791 (mu = -0.80, xmax = 0.404005E-03, xnorm = 0.418940E-02, THR = 0.992976E-04)
Error went down by 63.50%
Error of red space iteration 20: 0.0002525523 (mu = -0.80, xmax = 0.390846E-03, xnorm = 0.400769E-02, THR = 0.992976E-04)
Error of red space iteration 21: 0.0001416861 (mu = -0.80, xmax = 0.393877E-03, xnorm = 0.397562E-02, THR = 0.992976E-04)
Error of red space iteration 22: 0.0000845515 (mu = -0.80, xmax = 0.396502E-03, xnorm = 0.396323E-02, THR = 0.992976E-04)
Newton equations converged in 22 iterations!
>>> CPU Time used in CROP solver is 7 minutes 27 seconds
>>> wall Time used in CROP solver is 8 minutes 23 seconds
>>> CPU Time used in NEW D is 12.60 seconds
>>> wall Time used in NEW D is 12.60 seconds
No. of matmuls in get_density: 241
>>> CPU Time used in G_DENS is 10 minutes 15 seconds
>>> wall Time used in G_DENS is 9 minutes 2 seconds
>>> CPU Time used in SCF iteration is 21 minutes 55 seconds
>>> wall Time used in SCF iteration is 21 minutes 16 seconds
** Get Fock matrix number 8
>>> CPU Time used in GALPHA is 0.00 seconds
>>> wall Time used in GALPHA is 5.57 seconds
>>> CPU Time used in ALBE is 0.00 seconds
>>> wall Time used in ALBE is 0.08 seconds
>>> CPU Time used in LINSOL is 0.00 seconds
>>> wall Time used in LINSOL is 0.05 seconds
>>> CPU Time used in FIT-J is 0.00 seconds
>>> wall Time used in FIT-J is 5.08 seconds
>>> CPU Time used in dfJ-Jengine is 0.00 seconds
>>> wall Time used in dfJ-Jengine is 10.78 seconds
The Coulomb energy contribution 6263.6587388474954
>>> CPU Time used in LINK-Kbuild is 5 minutes 14 seconds
>>> wall Time used in LINK-Kbuild is 10 minutes 25 seconds
The Exchange energy contribution -80.603942361620483
The Fock energy contribution -6183.0547964861780
KS electrons/energy: 345.99996780951972 -213.89803760743922 rel.err:-0.93E-07
>>> CPU Time used in II_get_xc_Fock_mat is 51.90 seconds
>>> wall Time used in II_get_xc_Fock_mat is 52.35 seconds
0.50400 (xnorm) 0.00040 0.00396 0.80 0.7938 0.6873 6 7 %%%
Trust radius based on max norm!
% Expand trust-radius by a factor 1.2000000000000000 h(old), h(new): 0.50400000000000000 0.60480000000000000
Absolute max step allowed is 0.59999999999999998 , resetting trust radius!
>>> CPU Time used in FCK_FO is 6 minutes 10 seconds
>>> wall Time used in FCK_FO is 11 minutes 36 seconds
>>> CPU Time used in G_GRAD is 24.81 seconds
>>> wall Time used in G_GRAD is 25.14 seconds
8 -2055.8751657884 -0.00003794180 0.00 0.00000 0.80 2.45E-03 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 3101072 sparsity: 98.316 %
Matrix AO F has nnz= 3038558 sparsity: 96.334 %
Matrix OAO D has nnz= 3139512 sparsity: 99.535 %
Matrix OAO F has nnz= 3153120 sparsity: 99.967 %
>>> CPU Time used in AVERAG is 8.32 seconds
>>> wall Time used in AVERAG is 8.63 seconds
** Get new density
OAO gradnorm 2.45450180862809286E-003
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.165261 au
-E(HOMO): -0.308868 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.143607 au
>>> CPU Time used in HOMO-LUMO gap is 6.58 seconds
>>> wall Time used in HOMO-LUMO gap is 6.90 seconds
First mu: 0.0000000000000000
Error of red space iteration 1: 0.0040815604 (mu = 0.00, xmax = 0.174123E-03, xnorm = 0.249270E-02, THR = 0.245450E-04)
Error of red space iteration 2: 0.0039115939 (mu = 0.00, xmax = 0.140469E-03, xnorm = 0.269625E-02, THR = 0.245450E-04)
Error of red space iteration 3: 0.0013548640 (mu = 0.00, xmax = 0.142026E-03, xnorm = 0.290812E-02, THR = 0.245450E-04)
Error of red space iteration 4: 0.0010722212 (mu = 0.00, xmax = 0.161234E-03, xnorm = 0.321405E-02, THR = 0.245450E-04)
Error went down by 72.59%
Error of red space iteration 5: 0.0010138835 (mu = 0.00, xmax = 0.190249E-03, xnorm = 0.369636E-02, THR = 0.245450E-04)
Error of red space iteration 6: 0.0008558316 (mu = 0.00, xmax = 0.262964E-03, xnorm = 0.494070E-02, THR = 0.245450E-04)
Error of red space iteration 7: 0.0006837897 (mu = 0.00, xmax = 0.368995E-03, xnorm = 0.679780E-02, THR = 0.245450E-04)
Error went down by 32.56%
Residual is not going down, increase level shift
Current level shift is 0.0000000000000000
New level shift set to: -0.10000000000000001
Error of red space iteration 8: 0.0006348412 (mu = -0.10, xmax = 0.419493E-03, xnorm = 0.770562E-02, THR = 0.245450E-04)
Error of red space iteration 9: 0.0004747765 (mu = -0.10, xmax = 0.361735E-03, xnorm = 0.667256E-02, THR = 0.245450E-04)
Error of red space iteration 10: 0.0002399209 (mu = -0.10, xmax = 0.327826E-03, xnorm = 0.607353E-02, THR = 0.245450E-04)
Error went down by 62.21%
Error of red space iteration 11: 0.0000927976 (mu = -0.10, xmax = 0.317272E-03, xnorm = 0.589118E-02, THR = 0.245450E-04)
Error of red space iteration 12: 0.0000577219 (mu = -0.10, xmax = 0.315545E-03, xnorm = 0.586268E-02, THR = 0.245450E-04)
Error of red space iteration 13: 0.0000436040 (mu = -0.10, xmax = 0.315010E-03, xnorm = 0.585479E-02, THR = 0.245450E-04)
Error went down by 53.01%
Error of red space iteration 14: 0.0000278216 (mu = -0.10, xmax = 0.314602E-03, xnorm = 0.584970E-02, THR = 0.245450E-04)
Error of red space iteration 15: 0.0000247488 (mu = -0.10, xmax = 0.314486E-03, xnorm = 0.584871E-02, THR = 0.245450E-04)
Error of red space iteration 16: 0.0000152258 (mu = -0.10, xmax = 0.314542E-03, xnorm = 0.584969E-02, THR = 0.245450E-04)
Newton equations converged in 16 iterations!
>>> CPU Time used in CROP solver is 6 minutes 5 seconds
>>> wall Time used in CROP solver is 6 minutes 8 seconds
>>> CPU Time used in NEW D is 14.64 seconds
>>> wall Time used in NEW D is 14.65 seconds
No. of matmuls in get_density: 182
>>> CPU Time used in G_DENS is 6 minutes 45 seconds
>>> wall Time used in G_DENS is 6 minutes 49 seconds
>>> CPU Time used in SCF iteration is 13 minutes 29 seconds
>>> wall Time used in SCF iteration is 18 minutes 59 seconds
** Get Fock matrix number 9
>>> CPU Time used in GALPHA is 5.42 seconds
>>> wall Time used in GALPHA is 5.42 seconds
>>> CPU Time used in ALBE is 0.08 seconds
>>> wall Time used in ALBE is 0.08 seconds
>>> CPU Time used in LINSOL is 0.05 seconds
>>> wall Time used in LINSOL is 0.05 seconds
>>> CPU Time used in FIT-J is 4.95 seconds
>>> wall Time used in FIT-J is 4.95 seconds
>>> CPU Time used in dfJ-Jengine is 10.50 seconds
>>> wall Time used in dfJ-Jengine is 10.50 seconds
The Coulomb energy contribution 6263.6518394294408
>>> CPU Time used in LINK-Kbuild is 13 minutes 17 seconds
>>> wall Time used in LINK-Kbuild is 11 minutes 27 seconds
The Exchange energy contribution -80.604434630366455
The Fock energy contribution -6183.0474047993384
KS electrons/energy: 345.99996782159644 -213.89897531534695 rel.err:-0.93E-07
>>> CPU Time used in II_get_xc_Fock_mat is 29.89 seconds
>>> wall Time used in II_get_xc_Fock_mat is 54.91 seconds
0.60000 (xnorm) 0.00031 0.00585 0.10 0.6390 0.8282 6 8 %%%
Trust radius based on max norm!
% trust-radius ok, h = 0.59999999999999998
>>> CPU Time used in FCK_FO is 14 minutes 2 seconds
>>> wall Time used in FCK_FO is 12 minutes 41 seconds
>>> CPU Time used in G_GRAD is 0.00 seconds
>>> wall Time used in G_GRAD is 29.18 seconds
9 -2055.8751750432 -0.00000925483 0.00 0.00000 0.10 3.27E-03 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 3100736 sparsity: 98.306 %
Matrix AO F has nnz= 3037788 sparsity: 96.310 %
Matrix OAO D has nnz= 3139422 sparsity: 99.532 %
Matrix OAO F has nnz= 3153020 sparsity: 99.963 %
>>> CPU Time used in AVERAG is 0.00 seconds
>>> wall Time used in AVERAG is 9.00 seconds
** Get new density
OAO gradnorm 3.26615379630882264E-003
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.165083 au
-E(HOMO): -0.308873 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.143790 au
>>> CPU Time used in HOMO-LUMO gap is 0.00 seconds
>>> wall Time used in HOMO-LUMO gap is 6.59 seconds
First mu: 0.0000000000000000
Error of red space iteration 1: 0.0028973902 (mu = 0.00, xmax = 0.167427E-03, xnorm = 0.217130E-02, THR = 0.326615E-04)
Error of red space iteration 2: 0.0027414852 (mu = 0.00, xmax = 0.180864E-03, xnorm = 0.216068E-02, THR = 0.326615E-04)
Error of red space iteration 3: 0.0008982412 (mu = 0.00, xmax = 0.187462E-03, xnorm = 0.220331E-02, THR = 0.326615E-04)
Error of red space iteration 4: 0.0005711351 (mu = 0.00, xmax = 0.195349E-03, xnorm = 0.227830E-02, THR = 0.326615E-04)
Error went down by 79.17%
Error of red space iteration 5: 0.0005031775 (mu = 0.00, xmax = 0.202768E-03, xnorm = 0.240782E-02, THR = 0.326615E-04)
Error of red space iteration 6: 0.0004462994 (mu = 0.00, xmax = 0.211793E-03, xnorm = 0.259955E-02, THR = 0.326615E-04)
Error of red space iteration 7: 0.0003858891 (mu = 0.00, xmax = 0.222944E-03, xnorm = 0.295395E-02, THR = 0.326615E-04)
Error went down by 23.31%
Residual is not going down, increase level shift
Current level shift is 0.0000000000000000
New level shift set to: -0.10000000000000001
Error of red space iteration 8: 0.0001957971 (mu = -0.10, xmax = 0.220400E-03, xnorm = 0.316764E-02, THR = 0.326615E-04)
Error of red space iteration 9: 0.0001707250 (mu = -0.10, xmax = 0.214285E-03, xnorm = 0.314758E-02, THR = 0.326615E-04)
Error of red space iteration 10: 0.0001105799 (mu = -0.10, xmax = 0.207061E-03, xnorm = 0.314057E-02, THR = 0.326615E-04)
Error went down by 43.52%
Residual is not going down, increase level shift
Current level shift is -0.10000000000000001
New level shift set to: -0.20000000000000001
Error of red space iteration 11: 0.0002330728 (mu = -0.20, xmax = 0.194992E-03, xnorm = 0.303786E-02, THR = 0.326615E-04)
Error of red space iteration 12: 0.0001932867 (mu = -0.20, xmax = 0.189492E-03, xnorm = 0.293735E-02, THR = 0.326615E-04)
Error of red space iteration 13: 0.0001568600 (mu = -0.20, xmax = 0.181746E-03, xnorm = 0.282536E-02, THR = 0.326615E-04)
Error went down by 32.70%
Residual is not going down, increase level shift
Current level shift is -0.20000000000000001
New level shift set to: -0.40000000000000002
Error of red space iteration 14: 0.0005208927 (mu = -0.40, xmax = 0.166632E-03, xnorm = 0.261276E-02, THR = 0.326615E-04)
Error of red space iteration 15: 0.0004498479 (mu = -0.40, xmax = 0.161778E-03, xnorm = 0.238839E-02, THR = 0.326615E-04)
Error of red space iteration 16: 0.0002963479 (mu = -0.40, xmax = 0.152262E-03, xnorm = 0.214009E-02, THR = 0.326615E-04)
Error went down by 43.11%
Residual is not going down, increase level shift
Current level shift is -0.40000000000000002
New level shift set to: -0.80000000000000004
Error of red space iteration 17: 0.0007230515 (mu = -0.80, xmax = 0.131858E-03, xnorm = 0.186946E-02, THR = 0.326615E-04)
Error of red space iteration 18: 0.0006777405 (mu = -0.80, xmax = 0.127365E-03, xnorm = 0.164666E-02, THR = 0.326615E-04)
Error of red space iteration 19: 0.0002275292 (mu = -0.80, xmax = 0.119276E-03, xnorm = 0.144123E-02, THR = 0.326615E-04)
Error went down by 68.53%
Error of red space iteration 20: 0.0000985745 (mu = -0.80, xmax = 0.117643E-03, xnorm = 0.137293E-02, THR = 0.326615E-04)
Error of red space iteration 21: 0.0000602673 (mu = -0.80, xmax = 0.119504E-03, xnorm = 0.136334E-02, THR = 0.326615E-04)
Error of red space iteration 22: 0.0000279840 (mu = -0.80, xmax = 0.120696E-03, xnorm = 0.136134E-02, THR = 0.326615E-04)
Newton equations converged in 22 iterations!
>>> CPU Time used in CROP solver is 7 minutes 52 seconds
>>> wall Time used in CROP solver is 8 minutes 25 seconds
>>> CPU Time used in NEW D is 12.67 seconds
>>> wall Time used in NEW D is 12.68 seconds
No. of matmuls in get_density: 241
>>> CPU Time used in G_DENS is 8 minutes 10 seconds
>>> wall Time used in G_DENS is 9 minutes 3 seconds
>>> CPU Time used in SCF iteration is 22 minutes 12 seconds
>>> wall Time used in SCF iteration is 22 minutes 22 seconds
** Get Fock matrix number 10
>>> CPU Time used in GALPHA is 4.98 seconds
>>> wall Time used in GALPHA is 4.99 seconds
>>> CPU Time used in ALBE is 0.09 seconds
>>> wall Time used in ALBE is 0.09 seconds
>>> CPU Time used in LINSOL is 0.05 seconds
>>> wall Time used in LINSOL is 0.05 seconds
>>> CPU Time used in FIT-J is 4.78 seconds
>>> wall Time used in FIT-J is 4.78 seconds
>>> CPU Time used in dfJ-Jengine is 9.91 seconds
>>> wall Time used in dfJ-Jengine is 9.91 seconds
The Coulomb energy contribution 6263.6447479789922
>>> CPU Time used in LINK-Kbuild is 10 minutes 1 second
>>> wall Time used in LINK-Kbuild is 10 minutes 23 seconds
The Exchange energy contribution -80.604228103013838
The Fock energy contribution -6183.0405198762819
KS electrons/energy: 345.99996781644734 -213.89802112582962 rel.err:-0.93E-07
>>> CPU Time used in II_get_xc_Fock_mat is 52.59 seconds
>>> wall Time used in II_get_xc_Fock_mat is 53.89 seconds
0.60000 (xnorm) 0.00012 0.00136 0.80 0.8191 0.7016 6 9 %%%
Trust radius based on max norm!
% Expand trust-radius by a factor 1.2000000000000000 h(old), h(new): 0.59999999999999998 0.71999999999999997
Absolute max step allowed is 0.59999999999999998 , resetting trust radius!
>>> CPU Time used in FCK_FO is 11 minutes 12 seconds
>>> wall Time used in FCK_FO is 11 minutes 35 seconds
>>> CPU Time used in G_GRAD is 25.02 seconds
>>> wall Time used in G_GRAD is 25.64 seconds
10 -2055.8751794074 -0.00000436425 0.00 0.00000 0.80 8.16E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 3100794 sparsity: 98.308 %
Matrix AO F has nnz= 3037694 sparsity: 96.307 %
Matrix OAO D has nnz= 3139426 sparsity: 99.532 %
Matrix OAO F has nnz= 3153002 sparsity: 99.963 %
>>> CPU Time used in AVERAG is 8.43 seconds
>>> wall Time used in AVERAG is 8.43 seconds
** Get new density
OAO gradnorm 8.16272819435611861E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.165132 au
-E(HOMO): -0.308972 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.143840 au
>>> CPU Time used in HOMO-LUMO gap is 6.60 seconds
>>> wall Time used in HOMO-LUMO gap is 6.60 seconds
First mu: 0.0000000000000000
Error of red space iteration 1: 0.0011389699 (mu = 0.00, xmax = 0.732572E-04, xnorm = 0.873666E-03, THR = 0.816273E-06)
Error of red space iteration 2: 0.0010633649 (mu = 0.00, xmax = 0.735715E-04, xnorm = 0.965903E-03, THR = 0.816273E-06)
Error of red space iteration 3: 0.0004853356 (mu = 0.00, xmax = 0.799159E-04, xnorm = 0.105255E-02, THR = 0.816273E-06)
Error of red space iteration 4: 0.0004158766 (mu = 0.00, xmax = 0.835158E-04, xnorm = 0.118288E-02, THR = 0.816273E-06)
Error went down by 60.89%
Error of red space iteration 5: 0.0003967821 (mu = 0.00, xmax = 0.910425E-04, xnorm = 0.140973E-02, THR = 0.816273E-06)
Error of red space iteration 6: 0.0003332223 (mu = 0.00, xmax = 0.118974E-03, xnorm = 0.201492E-02, THR = 0.816273E-06)
Error of red space iteration 7: 0.0002544310 (mu = 0.00, xmax = 0.173616E-03, xnorm = 0.293041E-02, THR = 0.816273E-06)
Error went down by 35.88%
Residual is not going down, increase level shift
Current level shift is 0.0000000000000000
New level shift set to: -0.10000000000000001
Error of red space iteration 8: 0.0002896273 (mu = -0.10, xmax = 0.197556E-03, xnorm = 0.335326E-02, THR = 0.816273E-06)
Error of red space iteration 9: 0.0002427947 (mu = -0.10, xmax = 0.147084E-03, xnorm = 0.249969E-02, THR = 0.816273E-06)
Error of red space iteration 10: 0.0001053924 (mu = -0.10, xmax = 0.137429E-03, xnorm = 0.234262E-02, THR = 0.816273E-06)
Error went down by 63.61%
Error of red space iteration 11: 0.0000584675 (mu = -0.10, xmax = 0.134245E-03, xnorm = 0.229534E-02, THR = 0.816273E-06)
Error of red space iteration 12: 0.0000382089 (mu = -0.10, xmax = 0.133503E-03, xnorm = 0.228709E-02, THR = 0.816273E-06)
Error of red space iteration 13: 0.0000281118 (mu = -0.10, xmax = 0.133262E-03, xnorm = 0.228729E-02, THR = 0.816273E-06)
Error went down by 51.92%
Error of red space iteration 14: 0.0000217293 (mu = -0.10, xmax = 0.133225E-03, xnorm = 0.229250E-02, THR = 0.816273E-06)
Error of red space iteration 15: 0.0000174089 (mu = -0.10, xmax = 0.133419E-03, xnorm = 0.229908E-02, THR = 0.816273E-06)
Error of red space iteration 16: 0.0000131414 (mu = -0.10, xmax = 0.133874E-03, xnorm = 0.230699E-02, THR = 0.816273E-06)
Error went down by 39.52%
Residual is not going down, increase level shift
Current level shift is -0.10000000000000001
New level shift set to: -0.20000000000000001
Error of red space iteration 17: 0.0001981893 (mu = -0.20, xmax = 0.129250E-03, xnorm = 0.223580E-02, THR = 0.816273E-06)
Error of red space iteration 18: 0.0001433102 (mu = -0.20, xmax = 0.118557E-03, xnorm = 0.205301E-02, THR = 0.816273E-06)
Error of red space iteration 19: 0.0001109888 (mu = -0.20, xmax = 0.104684E-03, xnorm = 0.182430E-02, THR = 0.816273E-06)
Error went down by 44.00%
Residual is not going down, increase level shift
Current level shift is -0.20000000000000001
New level shift set to: -0.40000000000000002
Error of red space iteration 20: 0.0003424055 (mu = -0.40, xmax = 0.952207E-04, xnorm = 0.167335E-02, THR = 0.816273E-06)
Error of red space iteration 21: 0.0003173778 (mu = -0.40, xmax = 0.820843E-04, xnorm = 0.143949E-02, THR = 0.816273E-06)
Error of red space iteration 22: 0.0001226623 (mu = -0.40, xmax = 0.649022E-04, xnorm = 0.114348E-02, THR = 0.816273E-06)
Error went down by 64.18%
Error of red space iteration 23: 0.0000327596 (mu = -0.40, xmax = 0.613468E-04, xnorm = 0.108519E-02, THR = 0.816273E-06)
Error of red space iteration 24: 0.0000212925 (mu = -0.40, xmax = 0.611619E-04, xnorm = 0.108088E-02, THR = 0.816273E-06)
Error of red space iteration 25: 0.0000152387 (mu = -0.40, xmax = 0.619186E-04, xnorm = 0.107933E-02, THR = 0.816273E-06)
Error went down by 53.48%
Error of red space iteration 26: 0.0000069146 (mu = -0.40, xmax = 0.625911E-04, xnorm = 0.107857E-02, THR = 0.816273E-06)
Error of red space iteration 27: 0.0000044469 (mu = -0.40, xmax = 0.627545E-04, xnorm = 0.107817E-02, THR = 0.816273E-06)
Error of red space iteration 28: 0.0000028604 (mu = -0.40, xmax = 0.627450E-04, xnorm = 0.107768E-02, THR = 0.816273E-06)
Error went down by 58.63%
Error of red space iteration 29: 0.0000017846 (mu = -0.40, xmax = 0.626888E-04, xnorm = 0.107727E-02, THR = 0.816273E-06)
Error of red space iteration 30: 0.0000010557 (mu = -0.40, xmax = 0.626190E-04, xnorm = 0.107698E-02, THR = 0.816273E-06)
Error of red space iteration 31: 0.0000006593 (mu = -0.40, xmax = 0.625857E-04, xnorm = 0.107682E-02, THR = 0.816273E-06)
Newton equations converged in 31 iterations!
>>> CPU Time used in CROP solver is 11 minutes 37 seconds
>>> wall Time used in CROP solver is 11 minutes 41 seconds
>>> CPU Time used in NEW D is 12.54 seconds
>>> wall Time used in NEW D is 13.23 seconds
No. of matmuls in get_density: 331
>>> CPU Time used in G_DENS is 12 minutes 15 seconds
>>> wall Time used in G_DENS is 12 minutes 20 seconds
>>> CPU Time used in SCF iteration is 24 minutes 1 second
>>> wall Time used in SCF iteration is 24 minutes 29 seconds
** Get Fock matrix number 11
>>> CPU Time used in GALPHA is 4.91 seconds
>>> wall Time used in GALPHA is 4.91 seconds
>>> CPU Time used in ALBE is 0.08 seconds
>>> wall Time used in ALBE is 0.08 seconds
>>> CPU Time used in LINSOL is 0.05 seconds
>>> wall Time used in LINSOL is 0.05 seconds
>>> CPU Time used in FIT-J is 4.55 seconds
>>> wall Time used in FIT-J is 4.76 seconds
>>> CPU Time used in dfJ-Jengine is 9.59 seconds
>>> wall Time used in dfJ-Jengine is 9.81 seconds
The Coulomb energy contribution 6263.6477897721306
>>> CPU Time used in LINK-Kbuild is 10 minutes 12 seconds
>>> wall Time used in LINK-Kbuild is 10 minutes 18 seconds
The Exchange energy contribution -80.604381292991349
The Fock energy contribution -6183.0434084794260
KS electrons/energy: 345.99996781512601 -213.89845937463070 rel.err:-0.93E-07
>>> CPU Time used in II_get_xc_Fock_mat is 57.92 seconds
>>> wall Time used in II_get_xc_Fock_mat is 57.94 seconds
0.60000 (xnorm) 0.00006 0.00108 0.40 0.8617 0.8826 6 10 %%%
Trust radius based on max norm!
% Expand trust-radius by a factor 1.2000000000000000 h(old), h(new): 0.59999999999999998 0.71999999999999997
Absolute max step allowed is 0.59999999999999998 , resetting trust radius!
>>> CPU Time used in FCK_FO is 11 minutes 27 seconds
>>> wall Time used in FCK_FO is 11 minutes 35 seconds
>>> CPU Time used in G_GRAD is 24.93 seconds
>>> wall Time used in G_GRAD is 24.94 seconds
11 -2055.8751804570 -0.00000104953 0.00 0.00000 0.40 6.58E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 3100744 sparsity: 98.306 %
Matrix AO F has nnz= 3037820 sparsity: 96.311 %
Matrix OAO D has nnz= 3139414 sparsity: 99.532 %
Matrix OAO F has nnz= 3153052 sparsity: 99.964 %
>>> CPU Time used in AVERAG is 8.33 seconds
>>> wall Time used in AVERAG is 8.32 seconds
** Get new density
OAO gradnorm 6.58293113216999802E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.165116 au
-E(HOMO): -0.309012 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.143896 au
>>> CPU Time used in HOMO-LUMO gap is 0.00 seconds
>>> wall Time used in HOMO-LUMO gap is 7.73 seconds
First mu: 0.0000000000000000
Error of red space iteration 1: 0.0006551509 (mu = 0.00, xmax = 0.323125E-04, xnorm = 0.622019E-03, THR = 0.658293E-06)
Error of red space iteration 2: 0.0005944973 (mu = 0.00, xmax = 0.384925E-04, xnorm = 0.703723E-03, THR = 0.658293E-06)
Error of red space iteration 3: 0.0003528416 (mu = 0.00, xmax = 0.431918E-04, xnorm = 0.774589E-03, THR = 0.658293E-06)
Error of red space iteration 4: 0.0003121608 (mu = 0.00, xmax = 0.497901E-04, xnorm = 0.876930E-03, THR = 0.658293E-06)
Error went down by 47.49%
Residual is not going down, increase level shift
Current level shift is 0.0000000000000000
New level shift set to: -0.10000000000000001
Error of red space iteration 5: 0.0002079340 (mu = -0.10, xmax = 0.544266E-04, xnorm = 0.951197E-03, THR = 0.658293E-06)
Error of red space iteration 6: 0.0001979583 (mu = -0.10, xmax = 0.601970E-04, xnorm = 0.104350E-02, THR = 0.658293E-06)
Error of red space iteration 7: 0.0001565431 (mu = -0.10, xmax = 0.763078E-04, xnorm = 0.130564E-02, THR = 0.658293E-06)
Error went down by 24.71%
Residual is not going down, increase level shift
Current level shift is -0.10000000000000001
New level shift set to: -0.20000000000000001
Error of red space iteration 8: 0.0001070037 (mu = -0.20, xmax = 0.873617E-04, xnorm = 0.149240E-02, THR = 0.658293E-06)
Error of red space iteration 9: 0.0000695857 (mu = -0.20, xmax = 0.817482E-04, xnorm = 0.139962E-02, THR = 0.658293E-06)
Error of red space iteration 10: 0.0000299898 (mu = -0.20, xmax = 0.778972E-04, xnorm = 0.133734E-02, THR = 0.658293E-06)
Error went down by 71.97%
Error of red space iteration 11: 0.0000220556 (mu = -0.20, xmax = 0.754970E-04, xnorm = 0.129972E-02, THR = 0.658293E-06)
Error of red space iteration 12: 0.0000129434 (mu = -0.20, xmax = 0.746166E-04, xnorm = 0.128549E-02, THR = 0.658293E-06)
Error of red space iteration 13: 0.0000083998 (mu = -0.20, xmax = 0.742156E-04, xnorm = 0.127882E-02, THR = 0.658293E-06)
Error went down by 61.92%
Error of red space iteration 14: 0.0000054729 (mu = -0.20, xmax = 0.738868E-04, xnorm = 0.127344E-02, THR = 0.658293E-06)
Error of red space iteration 15: 0.0000040377 (mu = -0.20, xmax = 0.736755E-04, xnorm = 0.126989E-02, THR = 0.658293E-06)
Error of red space iteration 16: 0.0000025923 (mu = -0.20, xmax = 0.735315E-04, xnorm = 0.126737E-02, THR = 0.658293E-06)
Error went down by 52.63%
Error of red space iteration 17: 0.0000017324 (mu = -0.20, xmax = 0.734147E-04, xnorm = 0.126524E-02, THR = 0.658293E-06)
Error of red space iteration 18: 0.0000011540 (mu = -0.20, xmax = 0.733525E-04, xnorm = 0.126405E-02, THR = 0.658293E-06)
Error of red space iteration 19: 0.0000007059 (mu = -0.20, xmax = 0.733096E-04, xnorm = 0.126322E-02, THR = 0.658293E-06)
Error went down by 59.25%
Error of red space iteration 20: 0.0000004471 (mu = -0.20, xmax = 0.732907E-04, xnorm = 0.126284E-02, THR = 0.658293E-06)
Newton equations converged in 20 iterations!
>>> CPU Time used in CROP solver is 4 minutes 43 seconds
>>> wall Time used in CROP solver is 7 minutes 45 seconds
>>> CPU Time used in NEW D is 12.54 seconds
>>> wall Time used in NEW D is 12.82 seconds
No. of matmuls in get_density: 221
>>> CPU Time used in G_DENS is 8 minutes 21 seconds
>>> wall Time used in G_DENS is 8 minutes 23 seconds
>>> CPU Time used in SCF iteration is 20 minutes 22 seconds
>>> wall Time used in SCF iteration is 20 minutes 31 seconds
** Get Fock matrix number 12
>>> CPU Time used in GALPHA is 4.81 seconds
>>> wall Time used in GALPHA is 5.19 seconds
>>> CPU Time used in ALBE is 0.08 seconds
>>> wall Time used in ALBE is 0.08 seconds
>>> CPU Time used in LINSOL is 0.05 seconds
>>> wall Time used in LINSOL is 0.05 seconds
>>> CPU Time used in FIT-J is 4.30 seconds
>>> wall Time used in FIT-J is 4.61 seconds
>>> CPU Time used in dfJ-Jengine is 9.24 seconds
>>> wall Time used in dfJ-Jengine is 9.93 seconds
The Coulomb energy contribution 6263.6471457644166
>>> CPU Time used in LINK-Kbuild is 10 minutes 13 seconds
>>> wall Time used in LINK-Kbuild is 10 minutes 21 seconds
The Exchange energy contribution -80.604362795481649
The Fock energy contribution -6183.0427829693235
KS electrons/energy: 345.99996781586384 -213.89822423162494 rel.err:-0.93E-07
>>> CPU Time used in II_get_xc_Fock_mat is 52.06 seconds
>>> wall Time used in II_get_xc_Fock_mat is 52.07 seconds
0.60000 (xnorm) 0.00007 0.00126 0.20 0.9185 0.9567 6 11 %%%
Trust radius based on max norm!
% Expand trust-radius by a factor 1.2000000000000000 h(old), h(new): 0.59999999999999998 0.71999999999999997
Absolute max step allowed is 0.59999999999999998 , resetting trust radius!
>>> CPU Time used in FCK_FO is 11 minutes 23 seconds
>>> wall Time used in FCK_FO is 11 minutes 32 seconds
>>> CPU Time used in G_GRAD is 24.86 seconds
>>> wall Time used in G_GRAD is 24.86 seconds
12 -2055.8751813295 -0.00000087249 0.00 0.00000 0.20 3.91E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 3100712 sparsity: 98.305 %
Matrix AO F has nnz= 3037226 sparsity: 96.292 %
Matrix OAO D has nnz= 3139384 sparsity: 99.531 %
Matrix OAO F has nnz= 3153088 sparsity: 99.966 %
>>> CPU Time used in AVERAG is 8.31 seconds
>>> wall Time used in AVERAG is 8.31 seconds
** Get new density
OAO gradnorm 3.91212172969098186E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.165079 au
-E(HOMO): -0.309018 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.143939 au
>>> CPU Time used in HOMO-LUMO gap is 6.59 seconds
>>> wall Time used in HOMO-LUMO gap is 6.59 seconds
First mu: 0.0000000000000000
Error of red space iteration 1: 0.0003185901 (mu = 0.00, xmax = 0.240437E-04, xnorm = 0.370998E-03, THR = 0.391212E-06)
Error of red space iteration 2: 0.0002809183 (mu = 0.00, xmax = 0.254892E-04, xnorm = 0.425664E-03, THR = 0.391212E-06)
Error of red space iteration 3: 0.0002083586 (mu = 0.00, xmax = 0.275103E-04, xnorm = 0.472150E-03, THR = 0.391212E-06)
Error of red space iteration 4: 0.0001904535 (mu = 0.00, xmax = 0.314117E-04, xnorm = 0.541541E-03, THR = 0.391212E-06)
Error went down by 32.20%
Residual is not going down, increase level shift
Current level shift is 0.0000000000000000
New level shift set to: -0.10000000000000001
Error of red space iteration 5: 0.0001233691 (mu = -0.10, xmax = 0.351600E-04, xnorm = 0.602598E-03, THR = 0.391212E-06)
Error of red space iteration 6: 0.0001170248 (mu = -0.10, xmax = 0.381174E-04, xnorm = 0.650734E-03, THR = 0.391212E-06)
Error of red space iteration 7: 0.0000897095 (mu = -0.10, xmax = 0.462484E-04, xnorm = 0.784750E-03, THR = 0.391212E-06)
Error went down by 27.28%
Residual is not going down, increase level shift
Current level shift is -0.10000000000000001
New level shift set to: -0.20000000000000001
Error of red space iteration 8: 0.0000550522 (mu = -0.20, xmax = 0.515326E-04, xnorm = 0.875737E-03, THR = 0.391212E-06)
Error of red space iteration 9: 0.0000368693 (mu = -0.20, xmax = 0.496034E-04, xnorm = 0.843951E-03, THR = 0.391212E-06)
Error of red space iteration 10: 0.0000197006 (mu = -0.20, xmax = 0.484486E-04, xnorm = 0.825675E-03, THR = 0.391212E-06)
Error went down by 64.21%
Error of red space iteration 11: 0.0000150675 (mu = -0.20, xmax = 0.471148E-04, xnorm = 0.805576E-03, THR = 0.391212E-06)
Error of red space iteration 12: 0.0000102079 (mu = -0.20, xmax = 0.463047E-04, xnorm = 0.793087E-03, THR = 0.391212E-06)
Error of red space iteration 13: 0.0000053318 (mu = -0.20, xmax = 0.458400E-04, xnorm = 0.785755E-03, THR = 0.391212E-06)
Error went down by 64.61%
Error of red space iteration 14: 0.0000041473 (mu = -0.20, xmax = 0.456188E-04, xnorm = 0.782149E-03, THR = 0.391212E-06)
Error of red space iteration 15: 0.0000026962 (mu = -0.20, xmax = 0.454539E-04, xnorm = 0.779249E-03, THR = 0.391212E-06)
Error of red space iteration 16: 0.0000016250 (mu = -0.20, xmax = 0.453575E-04, xnorm = 0.777419E-03, THR = 0.391212E-06)
Error went down by 60.82%
Error of red space iteration 17: 0.0000010390 (mu = -0.20, xmax = 0.453022E-04, xnorm = 0.776319E-03, THR = 0.391212E-06)
Error of red space iteration 18: 0.0000007529 (mu = -0.20, xmax = 0.452729E-04, xnorm = 0.775699E-03, THR = 0.391212E-06)
Error of red space iteration 19: 0.0000005142 (mu = -0.20, xmax = 0.452489E-04, xnorm = 0.775177E-03, THR = 0.391212E-06)
Error went down by 50.51%
Error of red space iteration 20: 0.0000003258 (mu = -0.20, xmax = 0.452332E-04, xnorm = 0.774846E-03, THR = 0.391212E-06)
Newton equations converged in 20 iterations!
>>> CPU Time used in CROP solver is 7 minutes 34 seconds
>>> wall Time used in CROP solver is 7 minutes 35 seconds
>>> CPU Time used in NEW D is 12.59 seconds
>>> wall Time used in NEW D is 12.59 seconds
No. of matmuls in get_density: 221
>>> CPU Time used in G_DENS is 11 minutes 30 seconds
>>> wall Time used in G_DENS is 8 minutes 13 seconds
>>> CPU Time used in SCF iteration is 23 minutes 26 seconds
>>> wall Time used in SCF iteration is 20 minutes 18 seconds
** Get Fock matrix number 13
>>> CPU Time used in GALPHA is 0.00 seconds
>>> wall Time used in GALPHA is 5.55 seconds
>>> CPU Time used in ALBE is 0.00 seconds
>>> wall Time used in ALBE is 0.08 seconds
>>> CPU Time used in LINSOL is 0.00 seconds
>>> wall Time used in LINSOL is 0.05 seconds
>>> CPU Time used in FIT-J is 0.00 seconds
>>> wall Time used in FIT-J is 5.11 seconds
>>> CPU Time used in dfJ-Jengine is 0.00 seconds
>>> wall Time used in dfJ-Jengine is 10.79 seconds
The Coulomb energy contribution 6263.6445496441102
>>> CPU Time used in LINK-Kbuild is 11 minutes 13 seconds
>>> wall Time used in LINK-Kbuild is 10 minutes 23 seconds
The Exchange energy contribution -80.604421589052109
The Fock energy contribution -6183.0401280553197
KS electrons/energy: 345.99996781605353 -213.89831700382629 rel.err:-0.93E-07
>>> CPU Time used in II_get_xc_Fock_mat is 0.00 seconds
>>> wall Time used in II_get_xc_Fock_mat is 54.22 seconds
0.60000 (xnorm) 0.00005 0.00077 0.20 0.9159 0.9595 6 12 %%%
Trust radius based on max norm!
% Expand trust-radius by a factor 1.2000000000000000 h(old), h(new): 0.59999999999999998 0.71999999999999997
Absolute max step allowed is 0.59999999999999998 , resetting trust radius!
>>> CPU Time used in FCK_FO is 11 minutes 13 seconds
>>> wall Time used in FCK_FO is 11 minutes 37 seconds
>>> CPU Time used in G_GRAD is 0.00 seconds
>>> wall Time used in G_GRAD is 24.97 seconds
13 -2055.8751816517 -0.00000032225 0.00 0.00000 0.20 2.42E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 3100624 sparsity: 98.302 %
Matrix AO F has nnz= 3037362 sparsity: 96.297 %
Matrix OAO D has nnz= 3139372 sparsity: 99.531 %
Matrix OAO F has nnz= 3153040 sparsity: 99.964 %
>>> CPU Time used in AVERAG is 0.00 seconds
>>> wall Time used in AVERAG is 8.30 seconds
** Get new density
OAO gradnorm 2.41548813018500761E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.165080 au
-E(HOMO): -0.309047 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.143967 au
>>> CPU Time used in HOMO-LUMO gap is 0.00 seconds
>>> wall Time used in HOMO-LUMO gap is 6.63 seconds
First mu: 0.0000000000000000
Error of red space iteration 1: 0.0002158928 (mu = 0.00, xmax = 0.120116E-04, xnorm = 0.229715E-03, THR = 0.241549E-06)
Error of red space iteration 2: 0.0001935015 (mu = 0.00, xmax = 0.143960E-04, xnorm = 0.261953E-03, THR = 0.241549E-06)
Error of red space iteration 3: 0.0001301511 (mu = 0.00, xmax = 0.161567E-04, xnorm = 0.288459E-03, THR = 0.241549E-06)
Error of red space iteration 4: 0.0001178092 (mu = 0.00, xmax = 0.188631E-04, xnorm = 0.330899E-03, THR = 0.241549E-06)
Error went down by 39.12%
Residual is not going down, increase level shift
Current level shift is 0.0000000000000000
New level shift set to: -0.10000000000000001
Error of red space iteration 5: 0.0000779431 (mu = -0.10, xmax = 0.208743E-04, xnorm = 0.363769E-03, THR = 0.241549E-06)
Error of red space iteration 6: 0.0000741251 (mu = -0.10, xmax = 0.228739E-04, xnorm = 0.396683E-03, THR = 0.241549E-06)
Error of red space iteration 7: 0.0000592376 (mu = -0.10, xmax = 0.283286E-04, xnorm = 0.488052E-03, THR = 0.241549E-06)
Error went down by 24.00%
Residual is not going down, increase level shift
Current level shift is -0.10000000000000001
New level shift set to: -0.20000000000000001
Error of red space iteration 8: 0.0000373664 (mu = -0.20, xmax = 0.322420E-04, xnorm = 0.556501E-03, THR = 0.241549E-06)
Error of red space iteration 9: 0.0000241769 (mu = -0.20, xmax = 0.306507E-04, xnorm = 0.529930E-03, THR = 0.241549E-06)
Error of red space iteration 10: 0.0000120340 (mu = -0.20, xmax = 0.296194E-04, xnorm = 0.513447E-03, THR = 0.241549E-06)
Error went down by 67.79%
Error of red space iteration 11: 0.0000097596 (mu = -0.20, xmax = 0.287301E-04, xnorm = 0.500074E-03, THR = 0.241549E-06)
Error of red space iteration 12: 0.0000059026 (mu = -0.20, xmax = 0.282563E-04, xnorm = 0.492806E-03, THR = 0.241549E-06)
Error of red space iteration 13: 0.0000032670 (mu = -0.20, xmax = 0.279940E-04, xnorm = 0.488677E-03, THR = 0.241549E-06)
Error went down by 66.53%
Error of red space iteration 14: 0.0000024028 (mu = -0.20, xmax = 0.278487E-04, xnorm = 0.486372E-03, THR = 0.241549E-06)
Error of red space iteration 15: 0.0000016654 (mu = -0.20, xmax = 0.277548E-04, xnorm = 0.484781E-03, THR = 0.241549E-06)
Error of red space iteration 16: 0.0000010010 (mu = -0.20, xmax = 0.276998E-04, xnorm = 0.483782E-03, THR = 0.241549E-06)
Error went down by 58.34%
Error of red space iteration 17: 0.0000006511 (mu = -0.20, xmax = 0.276597E-04, xnorm = 0.483021E-03, THR = 0.241549E-06)
Error of red space iteration 18: 0.0000004774 (mu = -0.20, xmax = 0.276388E-04, xnorm = 0.482605E-03, THR = 0.241549E-06)
Error of red space iteration 19: 0.0000003107 (mu = -0.20, xmax = 0.276211E-04, xnorm = 0.482251E-03, THR = 0.241549E-06)
Error went down by 52.28%
Error of red space iteration 20: 0.0000001976 (mu = -0.20, xmax = 0.276109E-04, xnorm = 0.482051E-03, THR = 0.241549E-06)
Newton equations converged in 20 iterations!
>>> CPU Time used in CROP solver is 3 minutes 10 seconds
>>> wall Time used in CROP solver is 7 minutes 37 seconds
>>> CPU Time used in NEW D is 0.00 seconds
>>> wall Time used in NEW D is 12.59 seconds
No. of matmuls in get_density: 221
>>> CPU Time used in G_DENS is 3 minutes 10 seconds
>>> wall Time used in G_DENS is 8 minutes 15 seconds
>>> CPU Time used in SCF iteration is 14 minutes 22 seconds
>>> wall Time used in SCF iteration is 20 minutes 26 seconds
** Get Fock matrix number 14
>>> CPU Time used in GALPHA is 0.00 seconds
>>> wall Time used in GALPHA is 5.55 seconds
>>> CPU Time used in ALBE is 0.00 seconds
>>> wall Time used in ALBE is 0.08 seconds
>>> CPU Time used in LINSOL is 0.00 seconds
>>> wall Time used in LINSOL is 0.05 seconds
>>> CPU Time used in FIT-J is 0.00 seconds
>>> wall Time used in FIT-J is 5.28 seconds
>>> CPU Time used in dfJ-Jengine is 0.00 seconds
>>> wall Time used in dfJ-Jengine is 10.96 seconds
The Coulomb energy contribution 6263.6448763783519
>>> CPU Time used in LINK-Kbuild is 9 minutes 50 seconds
>>> wall Time used in LINK-Kbuild is 10 minutes 23 seconds
The Exchange energy contribution -80.604433824804460
The Fock energy contribution -6183.0404425537818
KS electrons/energy: 345.99996781648633 -213.89830704552102 rel.err:-0.93E-07
>>> CPU Time used in II_get_xc_Fock_mat is 52.24 seconds
>>> wall Time used in II_get_xc_Fock_mat is 52.26 seconds
0.60000 (xnorm) 0.00003 0.00048 0.20 0.8846 0.9629 6 13 %%%
Trust radius based on max norm!
% Expand trust-radius by a factor 1.2000000000000000 h(old), h(new): 0.59999999999999998 0.71999999999999997
Absolute max step allowed is 0.59999999999999998 , resetting trust radius!
>>> CPU Time used in FCK_FO is 10 minutes 46 seconds
>>> wall Time used in FCK_FO is 11 minutes 34 seconds
>>> CPU Time used in G_GRAD is 24.94 seconds
>>> wall Time used in G_GRAD is 24.94 seconds
14 -2055.8751817711 -0.00000011937 0.00 0.00000 0.20 1.48E-04 ###
** Make average of the last F and D matrices
Matrix AO D has nnz= 3100568 sparsity: 98.300 %
Matrix AO F has nnz= 3037192 sparsity: 96.291 %
Matrix OAO D has nnz= 3139342 sparsity: 99.530 %
Matrix OAO F has nnz= 3153070 sparsity: 99.965 %
>>> CPU Time used in AVERAG is 8.28 seconds
>>> wall Time used in AVERAG is 8.28 seconds
** Get new density
OAO gradnorm 1.47778304069165592E-004
Number of densities in queue: 6
CROP scheme, truncated subspace (CORE) - max. no. of vectors is 2
E(LUMO): -0.165078 au
-E(HOMO): -0.309061 au
-------------------------------------
HOMO-LUMO Gap (by diag.): 0.143983 au
>>> CPU Time used in HOMO-LUMO gap is 6.61 seconds
>>> wall Time used in HOMO-LUMO gap is 6.61 seconds
First mu: 0.0000000000000000
Error of red space iteration 1: 0.0001285003 (mu = 0.00, xmax = 0.741872E-05, xnorm = 0.145371E-03, THR = 0.147778E-06)
Error of red space iteration 2: 0.0001098615 (mu = 0.00, xmax = 0.889786E-05, xnorm = 0.164874E-03, THR = 0.147778E-06)
Error of red space iteration 3: 0.0000819232 (mu = 0.00, xmax = 0.101305E-04, xnorm = 0.183526E-03, THR = 0.147778E-06)
Error of red space iteration 4: 0.0000743543 (mu = 0.00, xmax = 0.118091E-04, xnorm = 0.210176E-03, THR = 0.147778E-06)
Error went down by 32.32%
Residual is not going down, increase level shift
Current level shift is 0.0000000000000000
New level shift set to: -0.10000000000000001
Error of red space iteration 5: 0.0000486873 (mu = -0.10, xmax = 0.131026E-04, xnorm = 0.231662E-03, THR = 0.147778E-06)
Error of red space iteration 6: 0.0000464545 (mu = -0.10, xmax = 0.142881E-04, xnorm = 0.251514E-03, THR = 0.147778E-06)
Error of red space iteration 7: 0.0000357701 (mu = -0.10, xmax = 0.176448E-04, xnorm = 0.308781E-03, THR = 0.147778E-06)
Error went down by 26.53%
Residual is not going down, increase level shift
Current level shift is -0.10000000000000001
New level shift set to: -0.20000000000000001
Error of red space iteration 8: 0.0000224989 (mu = -0.20, xmax = 0.198095E-04, xnorm = 0.347565E-03, THR = 0.147778E-06)
Error of red space iteration 9: 0.0000151352 (mu = -0.20, xmax = 0.189573E-04, xnorm = 0.333172E-03, THR = 0.147778E-06)
Error of red space iteration 10: 0.0000079143 (mu = -0.20, xmax = 0.184277E-04, xnorm = 0.324695E-03, THR = 0.147778E-06)
Error went down by 64.82%
Error of red space iteration 11: 0.0000061179 (mu = -0.20, xmax = 0.178981E-04, xnorm = 0.316776E-03, THR = 0.147778E-06)
Error of red space iteration 12: 0.0000041304 (mu = -0.20, xmax = 0.175397E-04, xnorm = 0.311312E-03, THR = 0.147778E-06)
Error of red space iteration 13: 0.0000021395 (mu = -0.20, xmax = 0.173366E-04, xnorm = 0.308148E-03, THR = 0.147778E-06)
Error went down by 65.03%
Error of red space iteration 14: 0.0000016634 (mu = -0.20, xmax = 0.172465E-04, xnorm = 0.306697E-03, THR = 0.147778E-06)
Error of red space iteration 15: 0.0000010311 (mu = -0.20, xmax = 0.171855E-04, xnorm = 0.305634E-03, THR = 0.147778E-06)
Error of red space iteration 16: 0.0000006864 (mu = -0.20, xmax = 0.171513E-04, xnorm = 0.304978E-03, THR = 0.147778E-06)
Error went down by 58.74%
Error of red space iteration 17: 0.0000004476 (mu = -0.20, xmax = 0.171285E-04, xnorm = 0.304524E-03, THR = 0.147778E-06)
Error of red space iteration 18: 0.0000003232 (mu = -0.20, xmax = 0.171154E-04, xnorm = 0.304253E-03, THR = 0.147778E-06)
Error of red space iteration 19: 0.0000002227 (mu = -0.20, xmax = 0.171039E-04, xnorm = 0.304010E-03, THR = 0.147778E-06)
Error went down by 50.25%
Error of red space iteration 20: 0.0000001442 (mu = -0.20, xmax = 0.170959E-04, xnorm = 0.303844E-03, THR = 0.147778E-06)
Newton equations converged in 20 iterations!
>>> CPU Time used in CROP solver is 7 minutes 35 seconds
>>> wall Time used in CROP solver is 7 minutes 38 seconds
>>> CPU Time used in NEW D is 12.55 seconds
>>> wall Time used in NEW D is 12.84 seconds
No. of matmuls in get_density: 221
>>> CPU Time used in G_DENS is 8 minutes 13 seconds
>>> wall Time used in G_DENS is 8 minutes 17 seconds
>>> CPU Time used in SCF iteration is 19 minutes 32 seconds
>>> wall Time used in SCF iteration is 20 minutes 24 seconds
** Get Fock matrix number 15
>>> CPU Time used in GALPHA is 4.72 seconds
>>> wall Time used in GALPHA is 5.00 seconds
>>> CPU Time used in ALBE is 0.08 seconds
>>> wall Time used in ALBE is 0.08 seconds
>>> CPU Time used in LINSOL is 0.05 seconds
>>> wall Time used in LINSOL is 0.05 seconds
>>> CPU Time used in FIT-J is 4.59 seconds
>>> wall Time used in FIT-J is 4.75 seconds
>>> CPU Time used in dfJ-Jengine is 9.44 seconds
>>> wall Time used in dfJ-Jengine is 9.88 seconds
The Coulomb energy contribution 6263.6453043369675
>>> CPU Time used in LINK-Kbuild is 7 minutes 14 seconds
>>> wall Time used in LINK-Kbuild is 10 minutes 36 seconds
The Exchange energy contribution -80.604458220556268
The Fock energy contribution -6183.0408461167135
KS electrons/energy: 345.99996781656415 -213.89835795432700 rel.err:-0.93E-07
>>> CPU Time used in II_get_xc_Fock_mat is 51.02 seconds
>>> wall Time used in II_get_xc_Fock_mat is 51.51 seconds
0.60000 (xnorm) 0.00002 0.00030 0.20 1.0355 0.9664 6 14 %%%
Trust radius based on max norm!
Large ratio, double trust-radius
Absolute max step allowed is 0.59999999999999998 , resetting trust radius!
>>> CPU Time used in FCK_FO is 8 minutes 23 seconds
>>> wall Time used in FCK_FO is 11 minutes 46 seconds
>>> CPU Time used in G_GRAD is 24.95 seconds
>>> wall Time used in G_GRAD is 24.95 seconds
15 -2055.8751818260 -0.00000005491 0.00 0.00000 0.20 8.55E-05 ###
SCF converged in 15 iterations
>>> CPU Time used in **ITER is 4 hours 32 minutes 47 seconds
>>> wall Time used in **ITER is 4 hours 51 minutes 16 seconds
Total no. of matmuls in SCF optimization: 3273
Number of occupied orbitals: 173
Number of virtual orbitals: 1603
Number of occupied orbital energies to be found: 1
Number of virtual orbital energies to be found: 1
Calculation of HOMO-LUMO gap
============================
Calculation of occupied orbital energies converged in 21 iterations!
Calculation of virtual orbital energies converged in 69 iterations!
E(LUMO): -0.165066 au
-E(HOMO): -0.309057 au
------------------------------
HOMO-LUMO Gap (iteratively): 0.143991 au
>>> CPU Time used in HL GAP is 7.99 seconds
>>> wall Time used in HL GAP is 11.82 seconds
********************************************************
it dE(HF) exit RHshift RHinfo
********************************************************
1 0.00000000000 0.0000 0.0000 0.0000000
2 -0.80360539174 0.0000 0.5000 0.0000000
3 -0.15422031950 0.0000 -0.0000 0.0000000
4 -0.07160389531 0.0000 -0.0000 0.0000000
5 -0.00657243793 0.0000 0.2000 0.0000000
6 -0.00063436058 0.0000 0.4000 0.0000000
7 -0.00008477171 0.0000 0.1000 0.0000000
8 -0.00003794180 0.0000 0.8000 0.0000000
9 -0.00000925483 0.0000 0.1000 0.0000000
10 -0.00000436425 0.0000 0.8000 0.0000000
11 -0.00000104953 0.0000 0.4000 0.0000000
12 -0.00000087249 0.0000 0.2000 0.0000000
13 -0.00000032225 0.0000 0.2000 0.0000000
14 -0.00000011937 0.0000 0.2000 0.0000000
15 -0.00000005491 0.0000 0.2000 0.0000000
======================================================================
LINSCF ITERATIONS:
It.nr. Energy OAO Gradient norm
======================================================================
1 -2054.83840666978449007730 0.150094546451233D+01
2 -2055.64201206152711165490 0.844748100261890D+00
3 -2055.79623238102794857700 0.471640890904515D+00
4 -2055.86783627634122240120 0.122991822647076D+00
5 -2055.87440871427133970430 0.361970313088097D-01
6 -2055.87504307485505705700 0.104852302451885D-01
7 -2055.87512784656837538930 0.992976210162135D-02
8 -2055.87516578837175984520 0.245450180862809D-02
9 -2055.87517504320157968320 0.326615379630882D-02
10 -2055.87517940744783118130 0.816272819435612D-03
11 -2055.87518045697925117570 0.658293113217000D-03
12 -2055.87518132946479454400 0.391212172969098D-03
13 -2055.87518165171695727620 0.241548813018501D-03
14 -2055.87518177109132011540 0.147778304069166D-03
15 -2055.87518182600297222960 0.855327093590593D-04
SCF converged !!!!
>>> Final results from LSDALTON <<<
Final DFT energy: -2055.875181826003
Nuclear repulsion: 5319.335961032356
Electronic energy: -7375.211142858359
>>> CPU Time used in *SCF is 4 hours 33 minutes 28 seconds
>>> wall Time used in *SCF is 4 hours 52 minutes 21 seconds
Total no. of matmuls used: 3289
Total no. of Fock/KS matrix evaluations: 16
*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*
Memory statistics
*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*
Allocated memory (TOTAL): 0 byte - Should be zero - otherwise a leakage is present
Allocated memory (type(matrix)): 0 byte - Should be zero - otherwise a leakage is present
Allocated memory (real): 0 byte - Should be zero - otherwise a leakage is present
Allocated memory (MPI): 0 byte - Should be zero - otherwise a leakage is present
Allocated memory (complex): 0 byte - Should be zero - otherwise a leakage is present
Allocated memory (integer): 0 byte - Should be zero - otherwise a leakage is present
Allocated memory (logical): 0 byte - Should be zero - otherwise a leakage is present
Allocated memory (character): 0 byte - Should be zero - otherwise a leakage is present
Allocated memory (AOBATCH): 0 byte - Should be zero - otherwise a leakage is present
Allocated memory (ODBATCH): 0 byte - Should be zero - otherwise a leakage is present
Allocated memory (LSAOTENSOR): 0 byte - Should be zero - otherwise a leakage is present
Allocated memory (SLSAOTENSOR): 0 byte - Should be zero - otherwise a leakage is present
Allocated memory (GLOBALLSAOTENSOR): 0 byte - Should be zero - otherwise a leakage is present
Allocated memory (ATOMTYPEITEM): 0 byte - Should be zero - otherwise a leakage is present
Allocated memory (ATOMITEM): 0 byte - Should be zero - otherwise a leakage is present
Allocated memory (LSMATRIX): 0 byte - Should be zero - otherwise a leakage is present
Allocated memory (DECORBITAL): 0 byte - Should be zero - otherwise a leakage is present
Allocated memory (DECFRAG): 0 byte - Should be zero - otherwise a leakage is present
Allocated memory (overlapType): 0 byte - Should be zero - otherwise a leakage is present
Allocated memory (BATCHTOORB): 0 byte - Should be zero - otherwise a leakage is present
Allocated memory (DECAOBATCHINFO): 0 byte - Should be zero - otherwise a leakage is present
Allocated memory (MYPOINTER): 0 byte - Should be zero - otherwise a leakage is present
Allocated memory (fragmentAOS): 0 byte - Should be zero - otherwise a leakage is present
Allocated memory (ARRAY2): 0 byte - Should be zero - otherwise a leakage is present
Allocated memory (ARRAY4): 0 byte - Should be zero - otherwise a leakage is present
Allocated memory (ARRAY): 0 byte - Should be zero - otherwise a leakage is present
Allocated memory (PNOSpaceInfo): 0 byte - Should be zero - otherwise a leakage is present
Allocated memory (MP2DENS): 0 byte - Should be zero - otherwise a leakage is present
Allocated memory (TRACEBACK): 0 byte - Should be zero - otherwise a leakage is present
Allocated memory (MP2GRAD): 0 byte - Should be zero - otherwise a leakage is present
Allocated memory (type(lvec_data)): 0 byte - Should be zero - otherwise a leakage is present
Allocated memory (type(lattice_cell)): 0 byte - Should be zero - otherwise a leakage is present
*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*
Additional Memory information
*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*
Allocated memory (linkshell): 0 byte - Should be zero - otherwise a leakage is present
Allocated memory (integrand): 0 byte - Should be zero - otherwise a leakage is present
Allocated memory (integralitem): 0 byte - Should be zero - otherwise a leakage is present
Allocated memory (intwork): 0 byte - Should be zero - otherwise a leakage is present
Allocated memory (overlap): 0 byte - Should be zero - otherwise a leakage is present
Allocated memory (ODitem): 0 byte - Should be zero - otherwise a leakage is present
Allocated memory (lstensor): 0 byte - Should be zero - otherwise a leakage is present
Allocated memory (FMM ): 0 byte - Should be zero - otherwise a leakage is present
Allocated memory (XC ): 0 byte - Should be zero - otherwise a leakage is present
Max allocated memory, TOTAL 1.155 GB
Max allocated memory, type(matrix) 1.145 GB
Max allocated memory, real(realk) 456.813 MB
Max allocated memory, MPI 0.000 Byte
Max allocated memory, complex(complexk) 0.000 Byte
Max allocated memory, integer 38.664 MB
Max allocated memory, logical 9.327 MB
Max allocated memory, character 1.316 MB
Max allocated memory, AOBATCH 1.928 MB
Max allocated memory, DECORBITAL 0.000 Byte
Max allocated memory, DECFRAG 0.000 Byte
Max allocated memory, BATCHTOORB 0.000 Byte
Max allocated memory, DECAOBATCHINFO 0.000 Byte
Max allocated memory, MYPOINTER 0.000 Byte
Max allocated memory, fragmentAOS 0.000 Byte
Max allocated memory, ARRAY2 0.000 Byte
Max allocated memory, ARRAY4 0.000 Byte
Max allocated memory, ARRAY 0.000 Byte
Max allocated memory, PNOSpaceInfo 0.000 Byte
Max allocated memory, MP2DENS 0.000 Byte
Max allocated memory, TRACEBACK 0.000 Byte
Max allocated memory, MP2GRAD 0.000 Byte
Max allocated memory, ODBATCH 7.230 MB
Max allocated memory, LSAOTENSOR 5.751 MB
Max allocated memory, SLSAOTENSOR 4.678 MB
Max allocated memory, GLOBALLSAOTENSOR 0.000 Byte
Max allocated memory, ATOMTYPEITEM 459.168 kB
Max allocated memory, ATOMITEM 55.296 kB
Max allocated memory, LSMATRIX 26.880 kB
Max allocated memory, OverlapT 57.750 MB
Max allocated memory, linkshell 6.755 MB
Max allocated memory, integrand 774.144 kB
Max allocated memory, integralitem 2.458 MB
Max allocated memory, IntWork 8.682 MB
Max allocated memory, Overlap 11.828 MB
Max allocated memory, ODitem 5.258 MB
Max allocated memory, LStensor 179.518 MB
Max allocated memory, FMM 0.000 Byte
Max allocated memory, XC 0.000 Byte
Max allocated memory, Lvec_data 0.000 Byte
Max allocated memory, Lattice_cell 0.000 Byte
*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=*
>>> CPU Time used in LSDALTON is 4 hours 38 minutes 1 second
>>> wall Time used in LSDALTON is 4 hours 56 minutes 2 seconds
End simulation
Date and time (Linux) : Thu Mar 3 21:44:17 2016
Host name : vsmp.isabella