[DFTB-Plus-User] SK parameters for Phosphorus for LC-TD-DFTB
Mgcf Departmental
mgcf at berkeley.edu
Wed Feb 7 09:03:13 CET 2024
Hi Thomas,
Thanks for figuring this out, and sorry for the delay in responding.
Setting the subspace factor to 50, I tested values of OMP_NUM_THREADS of 16
and 1, and each job took about 10.5 hours. As an alternative to TD-DFTB, I
was looking into using delta SCF or NonAufbau calculations in DFTB+, again
using LC-DFTB, which I found to be quite efficient for these kinds of
systems. However, I noticed that for the unsolvated test molecule we've
been discussing, the excitation energy is too high by 0.4-0.5 eV (compared
to coupled cluster data), while the TD-LC-DFTB number is less than 0.1 eV
off. I was wondering if you've encountered this sort of thing, and if you
have any thoughts on what might be done.
best,
Dave
Dr Kathleen A Durkin, Dr Dave Small and Dr. Azhagiya Singam
Molecular Graphics and Computation Facility, College of Chemistry
University of California, Berkeley, CA 94720-1460
https://mgcf.cchem.berkeley.edu/
On Tue, Jan 30, 2024 at 7:12 AM Thomas Niehaus <thomas.niehaus at univ-lyon1.fr>
wrote:
> Dear David,
>
> the job ran smoothly using dftb+ version 23, see attached output file. I
> enlarged the SubSpaceFactor to 50. 5 seems too small. The job indeed takes
> roughly 3 hours to complete and several GB of memory.
>
> You may also set OMP_NUM_THREADS to one. Sometimes the OpenMP _slows_ the
> calculation down.
>
> Do you get the output after "Iteration Subspace dimension"?
>
> Best Thomas
>
>
> -------------------------
>
>
> |===============================================================================
> |
> | DFTB+ development version (commit: cf690f72, base: 23.1)
> |
> | Copyright (C) 2006 - 2023 DFTB+ developers group
> |
>
> |===============================================================================
> |
> | When publishing results obtained with DFTB+, please cite the following
> | reference:
> |
> | * DFTB+, a software package for efficient approximate density functional
> | theory based atomistic simulations, J. Chem. Phys. 152, 124101 (2020).
> | [doi: 10.1063/1.5143190]
> |
> | You should also cite additional publications crediting the
> parametrization
> | data you use. Please consult the documentation of the SK-files for the
> | references.
> |
>
> |===============================================================================
>
> Reading input file 'dftb_in.hsd'
> Parser version: 14
>
>
> --------------------------------------------------------------------------------
> Reading SK-files:
> /data1/niehaus/SK-SVN/ob2-1-1/shift/C-C.skf
> /data1/niehaus/SK-SVN/ob2-1-1/shift/C-H.skf
> /data1/niehaus/SK-SVN/ob2-1-1/shift/C-N.skf
> /data1/niehaus/SK-SVN/ob2-1-1/shift/H-H.skf
> /data1/niehaus/SK-SVN/ob2-1-1/shift/H-N.skf
> /data1/niehaus/SK-SVN/ob2-1-1/shift/N-N.skf
> Done.
>
>
> Processed input in HSD format written to 'dftb_pin.hsd'
>
> Starting initialization...
>
> --------------------------------------------------------------------------------
> OpenMP threads: 20
> Chosen random seed: 20126805
> Current stacksize: unlimited
> Mode: Static calculation
> Self consistent charges: Yes
> SCC-tolerance: 0.100000E-06
> Max. scc iterations: 200
> Shell resolved Hubbard: No
> Spin polarisation: No
> Nr. of up electrons: 348.000000
> Nr. of down electrons: 348.000000
> Periodic boundaries: No
> Electronic solver: Relatively robust
> Casida solver: Stratmann, SubSpace: 50
> Mixer: Broyden mixer
> Mixing parameter: 0.200000
> Maximal SCC-cycles: 200
> Nr. of chrg. vec. in memory: 200
> Electronic temperature: 0.100000E-07 H 0.272114E-06 eV
> Initial charges: Set automatically (system chrg: 0.000E+00)
> Included shells: C: s, p
> H: s
> N: s, p
> Range separated hybrid: Yes
> Screening parameter omega: 0.300000E+00
> Range separated algorithm: MatrixBased
> Extra options:
> Mulliken analysis
>
>
> --------------------------------------------------------------------------------
>
> *** Geometry step: 0
>
> iSCC Total electronic Diff electronic SCC error
> 1 0.00000000E+00 0.00000000E+00 0.12542912E+01
> 2 -0.36024610E+03 -0.36024610E+03 0.10050731E+01
> 3 -0.36109361E+03 -0.84751574E+00 0.14891967E+00
> 4 -0.37429106E+03 -0.13197452E+02 0.55799849E-01
> 5 -0.37477420E+03 -0.48313434E+00 0.16149006E-01
> 6 -0.37501438E+03 -0.24017716E+00 0.60834179E-02
> 7 -0.37498322E+03 0.31155736E-01 0.47831037E-02
> 8 -0.37498363E+03 -0.40848634E-03 0.46502386E-03
> 9 -0.37498010E+03 0.35234653E-02 0.19491124E-03
> 10 -0.37498072E+03 -0.61257492E-03 0.18293828E-03
> 11 -0.37498085E+03 -0.13779427E-03 0.66497762E-04
> 12 -0.37498111E+03 -0.25726137E-03 0.18102344E-04
> 13 -0.37498112E+03 -0.81703823E-05 0.12845403E-04
> 14 -0.37498112E+03 -0.35141761E-05 0.35321772E-05
> 15 -0.37498111E+03 0.12004654E-04 0.12369835E-05
> 16 -0.37498111E+03 0.33531218E-05 0.80222897E-06
> 17 -0.37498111E+03 0.11967474E-05 0.57845593E-06
> 18 -0.37498111E+03 -0.89000696E-06 0.21982550E-06
> 19 -0.37498111E+03 -0.17003299E-06 0.51144077E-07
> >> Charges saved for restart in charges.bin
>
> >> Stratmann diagonalisation of response matrix
> Total dimension of A+B: 106488 initial subspace: 200
> Iteration Subspace dimension
> 1 204
> 2 208
> 3 212
> 4 214
> 5 216
> 6 218
> 7 220
> 8 221
> 9 225
> 10 231
> 11 237
> 12 242
> 13 247
> >> Stratmann converged
>
> Total Energy: -361.1168003037 H -9826.4881 eV
> Extrapolated to 0K: -361.1168003037 H -9826.4881 eV
> Total Mermin free energy: -361.1168003037 H -9826.4881 eV
> Force related energy: -361.1168003037 H -9826.4881 eV
>
>
>
> --------------------------------------------------------------------------------
> DFTB+ running times cpu [s] wall
> clock [s]
>
> --------------------------------------------------------------------------------
> Global initialisation + 0.01 ( 0.0%) 0.04 (
> 0.0%)
> Pre-SCC initialisation + 0.45 ( 0.0%) 0.04 (
> 0.0%)
> SCC + 51.30 ( 0.3%) 2.79 (
> 0.0%)
> Post-SCC processing + 15627.07 ( 99.7%) 12876.72
> (100.0%)
>
> --------------------------------------------------------------------------------
> Missing + 0.01 ( 0.0%) 0.00 (
> 0.0%)
> Total = 15678.83 (100.0%) 12879.59
> (100.0%)
>
> On 1/29/24 11:18 PM, Mgcf Departmental via DFTB-Plus-User wrote:
>
> Thanks, Thomas, I've attached the input file and the corresponding
> structure file.
> best,
> David
>
>
> Dr Kathleen A Durkin, Dr Dave Small and Dr. Azhagiya Singam
> Molecular Graphics and Computation Facility, College of Chemistry
> University of California, Berkeley, CA 94720-1460
> https://mgcf.cchem.berkeley.edu/
> <https://MailInBlack.univ-lyon1.fr/securelink/?url=https://mgcf.cchem.berkeley.edu&key=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>
>
>
>
> On Mon, Jan 29, 2024 at 1:16 AM Thomas Niehaus <
> thomas.niehaus at univ-lyon1.fr> wrote:
>
>> Dear David,
>>
>> OpenMP is not very effective for TD-DFTB. I am currently working on an
>> MPI parallel code. Can you send me your structure/input file? Then I can
>> have a quick look what might be going on.
>>
>> Best Thomas
>> On 1/26/24 10:58 PM, Mgcf Departmental via DFTB-Plus-User wrote:
>>
>> Hi Thomas,
>>
>> Thanks for your reply. I totally understand, regarding the difficulty of
>> creating new parameters, so I think I'll look into creating an analogue of
>> my molecule that contains e.g. a nitrogen atom instead of P. By the way, I
>> was wondering if I could ask you another question about TD-LC-DFTB. A test
>> on a small molecule (21 atoms) went smoothly, but I then tried adding 40
>> solvent molecules (for 261 atoms in total), and the calculation gets stuck
>> after the SCC (which itself finishes in only a minute or so). I figured
>> that I'm perhaps missing something in the input file, or in the
>> environment variables. I'm using a fairly simply input file, with a TD
>> section like this:
>>
>> ExcitedState {
>>
>> Casida {
>>
>> NrOfExcitations = 4
>>
>> Symmetry = Singlet
>>
>> Diagonaliser = Stratmann {SubSpaceFactor = 5}
>>
>> }
>>
>> I'm using "ulimit -s unlimited", and I've tried setting OMP_NUM_THREADS
>> to either 4, 8, 16, or 32 core, and both with or without setting
>> MKL_NUM_THREADS to the same number. I've also tried the calculation both
>> with and without the following:
>>
>> export OMP_STACKSIZE=6G
>>
>> export OMP_MAX_ACTIVE_LEVELS=1
>>
>>
>> In each case, the calculation gets stuck at the point in the output file
>> where it writes "Stratmann diagonalisation of response matrix", and appears
>> to make no progress for several hours. Do you have any suggestions?
>>
>> best,
>> David
>>
>>
>> Dr Kathleen A Durkin, Dr Dave Small and Dr. Azhagiya Singam
>> Molecular Graphics and Computation Facility, College of Chemistry
>> University of California, Berkeley, CA 94720-1460
>> https://mgcf.cchem.berkeley.edu/
>> <https://MailInBlack.univ-lyon1.fr/securelink/?url=https://MailInBlack.univ-lyon1.fr&key=eyJsYW5nIjoiRlIiLCJ1cmwiOiJodHRwczovL01haWxJbkJsYWNrLnVuaXYtbHlvbjEuZnIvc2VjdXJlbGluay8_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>
>>
>>
>>
>> On Fri, Jan 26, 2024 at 2:52 AM Thomas Niehaus <
>> thomas.niehaus at univ-lyon1.fr> wrote:
>>
>>> Dear David,
>>>
>>> there are currently no parameters for P. I can create them, but this
>>> might take some time and work.
>>>
>>> Best Thomas
>>> On 1/26/24 12:55 AM, Mgcf Departmental via DFTB-Plus-User wrote:
>>>
>>> Hi,
>>>
>>> I'm interested in doing LC-TD-DFTB calculations on a molecule that
>>> contains (C, H, N, O, P) atoms. I've used the ob2 slater-koster set for a
>>> related molecule with just C,H,N,O atoms, and the results were promising,
>>> so I'd like to apply the method to the P-containing molecule as well. Does
>>> anyone know if there exist compatible SK parameters for this? I've tried
>>> searching the web but didn't find anything.
>>>
>>> thanks,
>>> David Small
>>>
>>>
>>> Dr Kathleen A Durkin, Dr Dave Small and Dr. Azhagiya Singam
>>> Molecular Graphics and Computation Facility, College of Chemistry
>>> University of California, Berkeley, CA 94720-1460
>>> https://mgcf.cchem.berkeley.edu/
>>> <https://MailInBlack.univ-lyon1.fr/securelink/?url=https://MailInBlack.univ-lyon1.fr&key=eyJsYW5nIjoiRlIiLCJ1cmwiOiJodHRwczovL01haWxJbkJsYWNrLnVuaXYtbHlvbjEuZnIvc2VjdXJlbGluay8_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>
>>>
>>>
>>> _______________________________________________
>>> DFTB-Plus-User mailing listDFTB-Plus-User at mailman.zfn.uni-bremen.dehttps://MailInBlack.univ-lyon1.fr/securelink/?url=https://mailman.zfn.uni-bremen.de&key=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 <https://MailInBlack.univ-lyon1.fr/securelink/?url=https://MailInBlack.univ-lyon1.fr&key=eyJsYW5nIjoiRlIiLCJ1cmwiOiJodHRwczovL01haWxJbkJsYWNrLnVuaXYtbHlvbjEuZnIvc2VjdXJlbGluay8_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>
>>>
>>> --
>>> Prof. Dr. Thomas Niehaus
>>> Institut Lumière Matière
>>> UMR5306 CNRS
>>> Université Claude Bernard Lyon 1
>>> Domaine Scientifique de La Doua
>>> 10 rue Ada Byron
>>> 69622 Villeurbanne CEDEX, France
>>> --
>>> Office: Brillouin building, 4th floor, room 006
>>> Tel: +33 472 431 571
>>> Home page: http://ilm-perso.univ-lyon1.fr/~tniehaus <https://MailInBlack.univ-lyon1.fr/securelink/?url=https://MailInBlack.univ-lyon1.fr&key=eyJsYW5nIjoiRlIiLCJ1cmwiOiJodHRwczovL01haWxJbkJsYWNrLnVuaXYtbHlvbjEuZnIvc2VjdXJlbGluay8_dXJsPWh0dHA6Ly9pbG0tcGVyc28udW5pdi1seW9uMS5mciZrZXk9ZXlKc1lXNW5Jam9pUmxJaUxDSjFjbXdpT2lKb2RIUndPaTh2YVd4dExYQmxjbk52TG5WdWFYWXRiSGx2YmpFdVpuSXZmblJ1YVdWb1lYVnpJaXdpZEc5clpXNGlPaUpuUVVGQlFVRkNiSFJEYzNSMFh6ZGZaa3d5Ym1wYWVWTm9aMWRCZFd0cVRVMXNVR2RNYzFaQmNFNTVjbGhwUmtsMU9WSjRjV2t6V1Zwd01GWlFjRnBYVVY5dE1YSTJNMlUzVjBZeWNFNVdUMUI0ZEhwVVpXRnNPVFZNUlVReVgzcGtla2RUYUhWNFUzSkdjSE15YUhkUVQwVnBkVzl1Y2xSQ1JFcE5kM2xPUW5kTU0yNXFPR05rTldac2FqTjNURmxzZWtOS2VGTjRZbU51WlhOZlMweHhWRXRQUld0dGNIWTFSVk16ZWpSclpuZHliVkU1V1ZwQlR6TmxYMVYyYVZOdFRFNVhVelJrUkRjeVlVeE9RbUZrUkhseGJYRnJTMjVmYzJwUE5EVlJUVXhOYkVoR1lUVnZjRTVaVjFKT01YaFJUME0wVEVGQ1h6UkpUamhNZUdzemRISXlZazl5U2w5emQwRmhZV1UxZEMxblJHeFRXbmhJVjI1S01EVmtNbkpuVmxGblgwUldMVmRFU2s4d1oxOVhPRWt0WW14aE5uUm9hVGhhWTNCMFRsTllhemRaTVZNd1NYbGtMU0o5IiwidG9rZW4iOiJnQUFBQUFCbHVDUTRNV2ItYU5taUVBUXJOUk5LN1RnRGxqMERCVkpZam80T2dhQjhzcHhldkxEXzRBa0ktR3pXVUFTaURaR3NrVWRvTi1yNkZMZnhpaHlWWm5ESTI1Q3hPUVVHbGZINXJCa0doaXBJNHlYNkp4LVc2djFFSFg2UGF4b2VtVk5UOFBOeF9zdDVwN19aalVLcEVkdzNGUXEtTmNubm1ybG1OcUhKbk52ejI4emxnWXpTZjFubWZJT3JpV2xkRzJ6RjU3VlBLYnBjTEl6UW9vdi12LTVKOGpoOTlKbTNyMnFyNmJUaGhDbG0xVzdBS0hrbUdaclJNQngwQkVveHNCcG8yYmliamFVOXdBdmZHdEk5Z1hWSEN1TGROQ1pCeFZRUDR0MUpfM2puSXVfZEMydDRYOC15dk1kZi1peEkzNGczaUNRXyJ9>
>>> Lab: http://ilm.univ-lyon1.fr <https://MailInBlack.univ-lyon1.fr/securelink/?url=https://MailInBlack.univ-lyon1.fr&key=eyJsYW5nIjoiRlIiLCJ1cmwiOiJodHRwczovL01haWxJbkJsYWNrLnVuaXYtbHlvbjEuZnIvc2VjdXJlbGluay8_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>
>>>
>>> _______________________________________________
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>>> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
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>>>
>>
>> _______________________________________________
>> DFTB-Plus-User mailing listDFTB-Plus-User at mailman.zfn.uni-bremen.dehttps://MailInBlack.univ-lyon1.fr/securelink/?url=https://mailman.zfn.uni-bremen.de&key=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 <https://MailInBlack.univ-lyon1.fr/securelink/?url=https://MailInBlack.univ-lyon1.fr&key=eyJsYW5nIjoiRlIiLCJ1cmwiOiJodHRwczovL01haWxJbkJsYWNrLnVuaXYtbHlvbjEuZnIvc2VjdXJlbGluay8_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>
>>
>> --
>> Prof. Dr. Thomas Niehaus
>> Institut Lumière Matière
>> UMR5306 CNRS
>> Université Claude Bernard Lyon 1
>> Domaine Scientifique de La Doua
>> 10 rue Ada Byron
>> 69622 Villeurbanne CEDEX, France
>> --
>> Office: Brillouin building, 4th floor, room 006
>> Tel: +33 472 431 571
>> Home page: http://ilm-perso.univ-lyon1.fr/~tniehaus <https://MailInBlack.univ-lyon1.fr/securelink/?url=http://ilm-perso.univ-lyon1.fr&key=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>
>> Lab: http://ilm.univ-lyon1.fr <https://MailInBlack.univ-lyon1.fr/securelink/?url=http://ilm.univ-lyon1.fr&key=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>
>>
>> _______________________________________________
>> DFTB-Plus-User mailing list
>> DFTB-Plus-User at mailman.zfn.uni-bremen.de
>> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
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>>
>
> _______________________________________________
> DFTB-Plus-User mailing listDFTB-Plus-User at mailman.zfn.uni-bremen.dehttps://MailInBlack.univ-lyon1.fr/securelink/?url=https://mailman.zfn.uni-bremen.de&key=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
>
> --
> Prof. Dr. Thomas Niehaus
> Institut Lumière Matière
> UMR5306 CNRS
> Université Claude Bernard Lyon 1
> Domaine Scientifique de La Doua
> 10 rue Ada Byron
> 69622 Villeurbanne CEDEX, France
> --
> Office: Brillouin building, 4th floor, room 006
> Tel: +33 472 431 571
> Home page: http://ilm-perso.univ-lyon1.fr/~tniehaus
> Lab: http://ilm.univ-lyon1.fr
>
> _______________________________________________
> DFTB-Plus-User mailing list
> DFTB-Plus-User at mailman.zfn.uni-bremen.de
> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
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