[CP2K-user] [CP2K:15579] Poor force convergence wrt basis set size

[Arthur France-Lanord]

That sounds reasonable. It's interesting to see that DZVP-MOLOPT-SR
actually performs quite well when compared to QZV3P ; on par with QZV2P.

I've been trying to use a large, generic basis set such as one from the
aug-cc family, but the calculation always fails with the usual Cholesky
decomposition failed message. I've tried different preconditioners, which
didn't help. Do you have any tips for that? Is OT more sensitive to
overcompleteness than other methods?

best,
Arthur

Le mer. 16 juin 2021 à 13:35, <hut... at chem.uzh.ch> a écrit :

> Hi
>
> my guess (no proof available) would be that your specific system
> with only S-S bonds is at the edge of the MOLOPT optimisation space.
> The different variations (SR vs. orig) have been optimized for
> energy and might be comparably sub-optimal for your system.
>
> The set of S containing molecules used in the optimization is
>
> Al2S3
> CS2
> H2SO4
> S2
> S5
> SF2
> HSSH
> SF4
> SF6
>
> regards
>
> Juerg Hutter
>
> --------------------------------------------------------------
> Juerg Hutter                         Phone : ++41 44 635 4491
> Institut für Chemie C                FAX   : ++41 44 635 6838
> Universität Zürich                   E-mail: hut... at chem.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
> To: cp... at googlegroups.com
> From: "Arthur France-Lanord"
> Sent by: cp... at googlegroups.com
> Date: 06/16/2021 11:47AM
> Subject: Re: [CP2K:15578] Poor force convergence wrt basis set size
>
> Hi,
>
> Thank you for the suggestion. This contributed to reducing the noise on
> the forces, and MAE's are now ~ 30% smaller. However, I still observe
> almost similar performances for MOLOPT basis sets (from DZVP-MOLOPT-SR to
> TZV2P-MOLOPT, vs. TZV2PX-MOLOPT). In fact, the MAE is even slightly smaller
> for the smallest, short-range version of DZVP-MOLOPT. Could that be a
> symptom of over-completeness of basis sets including diffuse functions for
> this system?
>
> best,
> Arthur
> Le mer. 16 juin 2021 à 10:56, <hut... at chem.uzh.ch> a écrit :
> Hi
>
>  I to be sure that you don't pick up basis set dependent numerical noise
>  I would suggest to use a more strict eps_default value, e.g. 1.E-14.
>
>  regards
>
>  Juerg Hutter
>  --------------------------------------------------------------
>  Juerg Hutter                         Phone : ++41 44 635 4491
>  Institut für Chemie C                FAX   : ++41 44 635 6838
>  Universität Zürich                   E-mail: hut... at chem.uzh.ch
>  Winterthurerstrasse 190
>  CH-8057 Zürich, Switzerland
>  ---------------------------------------------------------------
>
>  -----cp... at googlegroups.com wrote: -----
>  To: "cp2k" <cp... at googlegroups.com>
>  From: "Arthur France-Lanord"
>  Sent by: cp... at googlegroups.com
>  Date: 06/06/2021 12:01PM
>  Subject: [CP2K:15521] Poor force convergence wrt basis set size
>
>  Hi,
>
>  I'm currently testing atomic force convergence with respect to basis set
> size, for a crystalline polymorph of sulfur (an array of cyclic S8
> molecules). I've tested both standard GTH basis sets (DZVP to QZV2P
> compared to QZV3P), and MOLOPT (DZVP-MOLOPT-SR to TZV2P-MOLOPT compared to
> TZV2PX-MOLOPT). I'm observing a slow or poor convergence behavior, which
> can be seen in these two plots (MAE : mean absolute error, MAPE : mean
> absolute percentage error, both only computed on the x components of the
> forces):
>
>  GTH basis sets:
>
>
>  MOLOPT basis sets (the TZV2P-MOLOPT/QZV3P panel is just shown here for
> comparison) :
>
>
>  In particular, TZVP-MOLOPT performs slightly better than TZV2P-MOLOPT..?
> I'm using a high energy cutoff (2500 Ry and a REL_CUTOFF of 100 Ry), and a
> rather tight SCF convergence criterion (1.0e-7) with the OT method.
> Convergence in the SCF is achieved rather fast.
>
>  Are these errors expected? I was trying to reproduce something similar
> from what ccan be seen in https://arxiv.org/pdf/1409.4527.pdf (figures 1
> and 2), but didn't expect such high relative errors. The configuration I'm
> using is from a molecular dynamics run to obtain non-zero forces. I'm
> including a cp2k input file to reproduce the QZV3P calculation.
>
>  many thanks,
>  Arthur
>
>
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