[CP2K-user] [CP2K:20262] OT convergence failure

[Pierre-André Cazade]

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 <hutter at 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: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of
> Pierre-André Cazade <pierre.andre.cazade at gmail.com>
> Sent: Wednesday, May 29, 2024 4:22 PM
> To: cp2k at 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 <hutter at chem.uzh.ch<mailto:
> hutter at chem.uzh.ch>> wrote:
> Hi
> could be a problem of numerical accuracy. Try to reduce EPS_DEFAULT.
> regards
> JH
>
> ________________________________________
> From: cp2k at googlegroups.com<mailto:cp2k at googlegroups.com> <
> cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>> on behalf of
> pierre.an... at gmail.com<mailto:pierre.an... at gmail.com> <
> pierre.andre.cazade at gmail.com<mailto:pierre.andre.cazade at gmail.com>>
> Sent: Wednesday, May 29, 2024 11:52 AM
> To: cp2k
> Subject: [CP2K:20250] OT convergence failure
>
> 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
>
>
> 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
>
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