Search found 193 matches

by magnus
15 Jan 2020, 14:56
Forum: Running Dalton
Topic: Error: INQRLR: TOO MANY PROPERTIES SPECIFIED
Replies: 11
Views: 8884

Re: Error: INQRLR: TOO MANY PROPERTIES SPECIFIED

It looks like the ESA option will always be from the lowest excited state to other excited states. The value on the first line is not the number of the state but it denotes the symmetry. So in your case it will use the lowest excited state of symmetry 2 and of course if you don't use or have symmetr...
by magnus
09 Jan 2020, 14:19
Forum: Running Dalton
Topic: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS
Replies: 11
Views: 205

Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

I'm not sure what the significance of those INFO statements but there are no convergence difficulties when .TDA is removed.
by magnus
09 Jan 2020, 09:44
Forum: Running Dalton
Topic: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS
Replies: 11
Views: 205

Re: RSPCTL WARNING-MAXIMUM NUMBER OF MICROITERATIONS

First of all I suggest that you update to the latest release of Dalton (Dalton2018.2). That said, the problem seems to be that you use the Tamm-Dancoff approximation with quadratic response so just remove the .TDA keyword and it should work. I will create a bug report so that in a future release it ...
by magnus
14 Dec 2019, 17:42
Forum: Installing Dalton
Topic: Problems with parallel Dalton and DFT
Replies: 8
Views: 10186

Re: Problems with parallel Dalton and DFT

Unfortunately there are still issues with 64-bit integers. However, I think they a rarely needed for DFT calculations in Dalton. What kind of issue are you having with a 32-bit integer compilation?
by magnus
05 Nov 2019, 14:03
Forum: Installing Dalton
Topic: Building LSDalton with devtoolset
Replies: 5
Views: 662

Re: Building LSDalton with devtoolset

I'm sorry but I'm not familiar with devtoolset. I've been a Fedora user for a long time now and last time I used RHEL it was possible to "yum install gcc-6" or something like that, which worked well with Dalton.

The only alterntive I can think is to use https://spack.io/ or something similar.
by magnus
05 Nov 2019, 13:53
Forum: Running Dalton
Topic: Phosphorescence Calculation with pbe functional
Replies: 6
Views: 674

Re: Phosphorescence Calculation with pbe functional

Yes, that is correct as far as the program tells you and as far as I know. I've asked some of the developers if anything has changed in this respect since the time of the post with the list that I linked to.
by magnus
05 Nov 2019, 13:11
Forum: Running Dalton
Topic: Phosphorescence Calculation with pbe functional
Replies: 6
Views: 674

Re: Phosphorescence Calculation with pbe functional

You are trying to compute a quadratic response function and the program is telling you that the functional you used is either not fully implemented or not tested for quadratic response. The list of functionals that i linked to shows which alternative functionals you can use instead. Here, 1 means th...
by magnus
05 Nov 2019, 12:24
Forum: Running Dalton
Topic: Phosphorescence Calculation with pbe functional
Replies: 6
Views: 674

Re: Phosphorescence Calculation with pbe functional

@ Reason: functional not fully implemented/tested for QR That is the reason. I believe the following post is still the current list of functionals and the order to which they've been tested: http://forum.daltonprogram.org/viewtopic.php?f=9&t=253&p=1667&hilit=functional+not+fully+implemented%2Fteste...
by magnus
05 Nov 2019, 12:13
Forum: Installing Dalton
Topic: Building LSDalton with devtoolset
Replies: 5
Views: 662

Re: Building LSDalton with devtoolset

I know that GCC 4.4 is not supported because gfortran does not support some more modern fortran features that are used in LSDalton (as you noticed). I don't see any problem in using GCC 7 (which I assume is the version used in devtoolset-7). That said, it should also work with both GCC 5 and 6. Perh...
by magnus
04 Nov 2019, 11:57
Forum: Installing Dalton
Topic: Building LSDalton with devtoolset
Replies: 5
Views: 662

Re: Building LSDalton with devtoolset

Difficult to say exactly what is the reason without more information. I can say that LSDalton is tested nightly using GCC 4.9.2, 5.4.0, and 6.4.0 as you can see here: https://testboard.org/cdash/index.php?project=LSDalton
by magnus
15 Oct 2019, 09:35
Forum: Running Dalton
Topic: ERROR: open-shell DFT quadratic response not implemented for parallel calculations.
Replies: 4
Views: 1006

Re: ERROR: open-shell DFT quadratic response not implemented for parallel calculations.

In continuation of the previous reply from Hans Jørgen. You need to increase the number of atomtypes in your molecule input, i.e. set "Atomtypes=6".
by magnus
12 Oct 2019, 13:55
Forum: Running Dalton
Topic: Symmetry problem
Replies: 6
Views: 1157

Re: Symmetry problem

You should always check the output of your calculations. In your geometry optimization, you asked for vibrational frequencies, which can be used to make sure that you have indeed reached a minimum. In your case, you have one imaginary frequency (search for "imaginary frequencies" in your output from...
by magnus
12 Oct 2019, 10:10
Forum: Running Dalton
Topic: Symmetry problem
Replies: 6
Views: 1157

Re: Symmetry problem

You're using automatic symmetry detection in both cases because the "Nosymmetry" keyword in your input is placed in one of the comment lines. It has to be in the next line together with the "Atomtypes" keyword etc., i.e. Atomtypes=5 Angstrom Nosymmetry However, in this case it doesn't matter because...
by magnus
11 Oct 2019, 08:21
Forum: Running Dalton
Topic: Problems with vibrational analysis with DFT and PCM
Replies: 7
Views: 1547

Re: Problems with vibrational analysis with DFT and PCM

sauer wrote:
10 Oct 2019, 20:29
And you do not happen to know where I could turn it off hard-code in the program?
Not very specific but somewhere in DALTON/abacus/abander.F.
by magnus
10 Oct 2019, 20:00
Forum: Running Dalton
Topic: Problems with vibrational analysis with DFT and PCM
Replies: 7
Views: 1547

Re: Problems with vibrational analysis with DFT and PCM

If the bug is related to switching symmetry as I suspect then perhaps it can be avoided if symmetry detection is turned off. Unfortunately specifying "NoSymmetry" in the molecule file is not enough.
by magnus
10 Oct 2019, 19:57
Forum: Running Dalton
Topic: Problems with vibrational analysis with DFT and PCM
Replies: 7
Views: 1547

Re: Problems with vibrational analysis with DFT and PCM

Sorry I didn't mean to imply that it works if you run out in two steps. That was to avoid the calculation of a numerical Hessian in the geometry optimization step where it is not needed. The geometry optimization works if you do not ask for the numerical Hessian. However, it is done with a fixed cav...
by magnus
10 Oct 2019, 13:43
Forum: Running Dalton
Topic: Problems with vibrational analysis with DFT and PCM
Replies: 7
Views: 1547

Re: Problems with vibrational analysis with DFT and PCM

Looks like a bug which is possibly connected with switches between symmetries during numerical differentiation. Unfortunately, turning off symmetry doesn't work because of another bug. In any case, I would run this in two steps. First do a geometry optimization and then perform vibrational analysis ...
by magnus
01 Oct 2019, 06:39
Forum: Installing Dalton
Topic: Dalton 2018 build error
Replies: 14
Views: 2608

Re: Dalton 2018 build error

Great! Good luck with your calculations :-)
by magnus
28 Sep 2019, 15:14
Forum: Running Dalton
Topic: Calculation of spin orbit coupling constant
Replies: 12
Views: 2011

Re: Calculation of spin orbit coupling constant

Based on the warnings in the output file: Min HX interatomic separation is 0.2935 Angstrom ( 0.5547 Bohr) Min YX interatomic separation is 0.4151 Angstrom ( 0.7843 Bohr) @ WARNING: Number of short HX and YX bond lengths: 2 11 I'm guessing you do not want to use symmetry generators in your input whic...
by magnus
19 Sep 2019, 07:35
Forum: Installing Dalton
Topic: Dalton 2018 build error
Replies: 14
Views: 2608

Re: Dalton 2018 build error

To change the path where the scratch directory is created, you can export DALTON_TMPDIR before you run the tests, e.g.

Code: Select all

export DALTON_TMPDIR=/path/to/scratch
by magnus
12 Sep 2019, 10:19
Forum: Bug reports
Topic: Please file bug reports on GitLab
Replies: 0
Views: 2774

Please file bug reports on GitLab

If you found a bug, please file an issue on the Dalton or LSDalton GitLab. If you're not sure if it is a bug, feel free to discuss it first in the relevant foorum section, i.e. either Installing Dalton, Running Dalton, or Running LSDalton.
by magnus
12 Sep 2019, 08:55
Forum: Installing Dalton
Topic: Dalton 2018 build error
Replies: 14
Views: 2608

Re: Dalton 2018 build error

Ok, Python 2.7.5 should be fine. The reason I suspect Python is the following error which comes from the Python test script:
UnicodeEncodeError: 'ascii' codec can't encode character u'\u2018' in position 480: ordinal not in range(128)
Do you get the same message when using Python 3?
by magnus
11 Sep 2019, 07:34
Forum: Installing Dalton
Topic: Dalton 2018 build error
Replies: 14
Views: 2608

Re: Dalton 2018 build error

Looks like a Python issue. Perhaps too old version of Python. What does "python --version" say?

Sorry, I didn't mean to imply that there is a problem combining GCC and MKL. It was just an FYI in case it wasn't intentional.
by magnus
10 Sep 2019, 20:45
Forum: Installing Dalton
Topic: Dalton 2018 build error
Replies: 14
Views: 2608

Re: Dalton 2018 build error

The warnings are not problematic. At least not in terms of producing a working executable. The fact that all the tests fail is of course a problem. Could you try to run a single test showing also the output, e.g., as follows: ctest -R dft_camb3lyp --output-on-failure and provide the output? Also I n...
by magnus
10 Sep 2019, 10:23
Forum: Running Dalton
Topic: Characterising Excited states in TDDFT Calculation
Replies: 1
Views: 849

Re: Characterising Excited states in TDDFT Calculation

You can increase print level by adding, e.g.: .PRINT 4 under the relevant section in the Dalton input file. I'm not sure what it will give in the *QUADRATIC section, but for excitation energies through the response module, i.e. **RESPONSE & *LINEAR, this will give you orbital contributions and some ...