OT convergence failure
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pierre.an...@gmail.com
May 29, 2024, 5:52:22 AM5/29/24
to cp2k
Dear CP2K users,
Regularly, when straining crystal structures, I get convergence failure of the Orbital Transformation procedure.
*******************************************************************************
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decomposition failed. Matrix ill conditioned ? *
* | *
* O/| *
* /| | *
* / \ cp_dbcsr_cholesky.F:120 *
*******************************************************************************
===== Routine Calling Stack =====
15 cp_dbcsr_cholesky_decompose
14 qs_ot_get_derivative
13 ot_mini
12 ot_scf_mini
11 qs_scf_loop_do_ot
10 qs_scf_new_mos
9 scf_env_do_scf_inner_loop
8 scf_env_do_scf
7 qs_energies
6 qs_forces
5 cp_eval_at
4 cp_opt_gopt_step
3 geoopt_lbfgs
2 cp_geo_opt
1 CP2K
* ___ *
* / \ *
* [ABORT] *
* \___/ Cholesky decomposition failed. Matrix ill conditioned ? *
* | *
* O/| *
* /| | *
* / \ cp_dbcsr_cholesky.F:120 *
*******************************************************************************
===== Routine Calling Stack =====
15 cp_dbcsr_cholesky_decompose
14 qs_ot_get_derivative
13 ot_mini
12 ot_scf_mini
11 qs_scf_loop_do_ot
10 qs_scf_new_mos
9 scf_env_do_scf_inner_loop
8 scf_env_do_scf
7 qs_energies
6 qs_forces
5 cp_eval_at
4 cp_opt_gopt_step
3 geoopt_lbfgs
2 cp_geo_opt
1 CP2K
What puzzles me is that this happens for very small longitudinal strain of the crystal (less than 1%), while larger strains on the same crystal converges perfectly fine.
Any insights about this issue and to overcome it. It has been plaguing my calculations for w a while now and it is impeding my research.
Best regards,
Pierre
Jürg Hutter
May 29, 2024, 5:58:18 AM5/29/24
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Hi
could be a problem of numerical accuracy. Try to reduce EPS_DEFAULT.
regards
JH
________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of pierre.an...@gmail.com <pierre.an...@gmail.com>
Sent: Wednesday, May 29, 2024 11:52 AM
To: cp2k
Subject: [CP2K:20250] OT convergence failure
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could be a problem of numerical accuracy. Try to reduce EPS_DEFAULT.
regards
JH
________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of pierre.an...@gmail.com <pierre.an...@gmail.com>
Sent: Wednesday, May 29, 2024 11:52 AM
To: cp2k
Subject: [CP2K:20250] OT convergence failure
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Pierre-André Cazade
May 29, 2024, 10:22:36 AM5/29/24
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Hi Jürg,
I tried with EPS_DEFAULT=1.e-12 but it still failed and I got the same error message.
Regards,
Pierre
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Jürg Hutter
May 29, 2024, 10:48:56 AM5/29/24
to cp...@googlegroups.com
Hi
so there is some deeper problem that I cannot see without more information.
There is another option of OT that isn't performing a Cholesky decomposition.
&OT
ALGORITHM IRAC
It might just delay the problem, but it is worth a try.
If this fails you need to send a test example.
regards
JH
________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Pierre-André Cazade <pierre.an...@gmail.com>
Sent: Wednesday, May 29, 2024 4:22 PM
To: cp...@googlegroups.com
Subject: Re: [CP2K:20252] OT convergence failure
Hi Jürg,
I tried with EPS_DEFAULT=1.e-12 but it still failed and I got the same error message.
Regards,
Pierre
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so there is some deeper problem that I cannot see without more information.
There is another option of OT that isn't performing a Cholesky decomposition.
&OT
ALGORITHM IRAC
It might just delay the problem, but it is worth a try.
If this fails you need to send a test example.
regards
JH
________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Pierre-André Cazade <pierre.an...@gmail.com>
Sent: Wednesday, May 29, 2024 4:22 PM
To: cp...@googlegroups.com
Subject: Re: [CP2K:20252] OT convergence failure
Hi Jürg,
I tried with EPS_DEFAULT=1.e-12 but it still failed and I got the same error message.
Regards,
Pierre
On Wed, May 29, 2024 at 10:58 AM Jürg Hutter <hut...@chem.uzh.ch<mailto:hut...@chem.uzh.ch>> wrote:
Hi
could be a problem of numerical accuracy. Try to reduce EPS_DEFAULT.
regards
JH
________________________________________
From: cp...@googlegroups.com<mailto:cp...@googlegroups.com> <cp...@googlegroups.com<mailto:cp...@googlegroups.com>> on behalf of pierre.an...@gmail.com<mailto:pierre.an...@gmail.com> <pierre.an...@gmail.com<mailto:pierre.an...@gmail.com>>
Hi
could be a problem of numerical accuracy. Try to reduce EPS_DEFAULT.
regards
JH
________________________________________
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/5b0a3083-7895-4273-80f1-f95a070526f8n%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/5b0a3083-7895-4273-80f1-f95a070526f8n%40googlegroups.com?utm_medium=email&utm_source=footer>.
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Pierre-André Cazade
May 29, 2024, 11:04:04 AM5/29/24
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Hi Jurg,
Thank you for your answer. I'll give it a shot.
I am reluctant to share the full input file as my collaborators have developed new materials they want to keep private for now.
The CELL_OPT phase was completed without any incident. My collaborators need a stress-strain curve along some axes. During this phase the calculation crashes for a relatively moderate strain (1%) while running fine for larger strains, up to 25%.
Unfortunately, It is a regular issue when performing this kind of analysis.
I copy below the part of the input file I can freely share with you:
&GLOBAL
PRINT_LEVEL MEDIUM
PROJECT_NAME bpp
RUN_TYPE GEO_OPT
&END GLOBAL
&MOTION
&GEO_OPT
OPTIMIZER LBFGS
MAX_ITER 1000
KEEP_SPACE_GROUP T
EPS_SYMMETRY 1.0000000000000000E-04
&END GEO_OPT
&END MOTION
&FORCE_EVAL
METHOD QS
STRESS_TENSOR ANALYTICAL
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
MULTIPLICITY 1
CHARGE 0
&SCF
MAX_SCF 20
EPS_SCF 9.9999999999999995E-07
SCF_GUESS ATOMIC
&OT T
MINIMIZER CG
PRECONDITIONER FULL_ALL
&END OT
&OUTER_SCF T
EPS_SCF 9.9999999999999995E-07
MAX_SCF 100
&END OUTER_SCF
&END SCF
&QS
METHOD GPW
&END QS
&MGRID
NGRIDS 5
CUTOFF 9.0000000000000000E+02
REL_CUTOFF 6.0000000000000000E+01
&END MGRID
&XC
&XC_FUNCTIONAL NO_SHORTCUT
&PBE T
&END PBE
&END XC_FUNCTIONAL
&VDW_POTENTIAL
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
TYPE DFTD3
PARAMETER_FILE_NAME dftd3.dat
REFERENCE_FUNCTIONAL PBE
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&END XC
&POISSON
POISSON_SOLVER PERIODIC
PERIODIC XYZ
&END POISSON
&END DFT
&SUBSYS
Best regards,
Pierre
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Pierre-André Cazade
May 31, 2024, 5:54:16 AM5/31/24
to cp...@googlegroups.com
Hi Jurg,
Using algorithm = IRAC worked. Should I redo all my other calculations with this algorithm for consistency's sake or it doesn't matter?
Regards,
Pierre
On Wed, May 29, 2024 at 3:48 PM Jürg Hutter <hut...@chem.uzh.ch> wrote:
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Jürg Hutter
May 31, 2024, 6:13:36 AM5/31/24
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Should not be necessary. It's just another algorithm to update the orbitals.
To: cp...@googlegroups.com
Subject: Re: [CP2K:20262] OT convergence failure
Hi Jurg,
Using algorithm = IRAC worked. Should I redo all my other calculations with this algorithm for consistency's sake or it doesn't matter?
Regards,
Pierre
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com<mailto:cp2k%2Bunsu...@googlegroups.com><mailto:cp2k%2Bunsu...@googlegroups.com<mailto:cp2k%252Buns...@googlegroups.com>><mailto:cp2k+uns...@googlegroups.com<mailto:cp2k%2Bunsu...@googlegroups.com><mailto:cp2k%2Bunsu...@googlegroups.com<mailto:cp2k%252Buns...@googlegroups.com>>>.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/ZR0P278MB07599C1DC6C06B7063436ACF9FF22%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM.
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regards
JH
________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Pierre-André Cazade <pierre.an...@gmail.com>
Sent: Friday, May 31, 2024 11:53 AM
JH
________________________________________
From: cp...@googlegroups.com <cp...@googlegroups.com> on behalf of Pierre-André Cazade <pierre.an...@gmail.com>
To: cp...@googlegroups.com
Subject: Re: [CP2K:20262] OT convergence failure
Hi Jurg,
Using algorithm = IRAC worked. Should I redo all my other calculations with this algorithm for consistency's sake or it doesn't matter?
Regards,
Pierre
On Wed, May 29, 2024 at 3:48 PM Jürg Hutter <hut...@chem.uzh.ch<mailto:hut...@chem.uzh.ch>> wrote:
Hi
so there is some deeper problem that I cannot see without more information.
There is another option of OT that isn't performing a Cholesky decomposition.
&OT
ALGORITHM IRAC
It might just delay the problem, but it is worth a try.
If this fails you need to send a test example.
regards
JH
________________________________________
From: cp...@googlegroups.com<mailto:cp...@googlegroups.com> <cp...@googlegroups.com<mailto:cp...@googlegroups.com>> on behalf of Pierre-André Cazade <pierre.an...@gmail.com<mailto:pierre.an...@gmail.com>>
Hi
so there is some deeper problem that I cannot see without more information.
There is another option of OT that isn't performing a Cholesky decomposition.
&OT
ALGORITHM IRAC
It might just delay the problem, but it is worth a try.
If this fails you need to send a test example.
regards
JH
________________________________________
Sent: Wednesday, May 29, 2024 4:22 PM
To: cp...@googlegroups.com<mailto:cp...@googlegroups.com>
Subject: Re: [CP2K:20252] OT convergence failure
Hi Jürg,
I tried with EPS_DEFAULT=1.e-12 but it still failed and I got the same error message.
Regards,
Pierre
Hi Jürg,
I tried with EPS_DEFAULT=1.e-12 but it still failed and I got the same error message.
Regards,
Pierre
On Wed, May 29, 2024 at 10:58 AM Jürg Hutter <hut...@chem.uzh.ch<mailto:hut...@chem.uzh.ch><mailto:hut...@chem.uzh.ch<mailto:hut...@chem.uzh.ch>>> wrote:
Hi
could be a problem of numerical accuracy. Try to reduce EPS_DEFAULT.
regards
JH
________________________________________
From: cp...@googlegroups.com<mailto:cp...@googlegroups.com><mailto:cp...@googlegroups.com<mailto:cp...@googlegroups.com>> <cp...@googlegroups.com<mailto:cp...@googlegroups.com><mailto:cp...@googlegroups.com<mailto:cp...@googlegroups.com>>> on behalf of pierre.an...@gmail.com<mailto:pierre.an...@gmail.com><mailto:pierre.an...@gmail.com<mailto:pierre.an...@gmail.com>> <pierre.an...@gmail.com<mailto:pierre.an...@gmail.com><mailto:pierre.an...@gmail.com<mailto:pierre.an...@gmail.com>>>
Hi
could be a problem of numerical accuracy. Try to reduce EPS_DEFAULT.
regards
JH
________________________________________
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/5b0a3083-7895-4273-80f1-f95a070526f8n%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/5b0a3083-7895-4273-80f1-f95a070526f8n%40googlegroups.com?utm_medium=email&utm_source=footer>.
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