[CP2K-user] [CP2K:18130] Non-physical pressure behavior for non-local vdW functionals

[Luke Gibson]

Hi Prof. Hutter,

Thank you for your suggestion. We ran that DEBUG job with the input you 
provided for optB86b-vdW. In the output, it compares the stress tensor 
computed numerically and analytically, which showed that the two methods 
gave the same result (within error). I have attached the output file from 
that DEBUG job for reference. I have also included an xyz file for the 
system we are looking at for any testing.

We also discovered that we were running the SCAN-RVV10 calculations without 
actually including the non-local vdW corrections from RVV10. So in the 
figure I previously attached, the plot labeled "SCAN-RVV10" was actually 
showing the pressures from SCAN without any dispersion corrections. 
Therefore, we only see this non-physical behavior when using non-local vdW 
functionals and showed that it is not attributed to the method of computing 
the stress tensor (i.e., numerical vs analytical) based on the DEBUG job we 
ran.

We appreciate your help in identifying the source of this problem. If you 
need any other information from us for testing, we are happy to provide it.

Thank you,
Luke

On Wednesday, November 30, 2022 at 7:48:43 AM UTC-5 jgh wrote:

> Hi
>
> difficult to say what goes wrong here. No atomic coordinates for further 
> testing available.
> But I would suggest to make the following test:
> Debug the stress tensor using finite differences and avoid
> STRESS_TENSOR DIAGONAL_ANALYTICAL
> use
> STRESS_TENSOR ANALYTICAL
>
> Use the DEBUG run_type:
>
> RUN_TYPE DEBUG
>
> with
>
> &DEBUG
> DEBUG_FORCES .FALSE.
> DEBUG_STRESS_TENSOR .TRUE.
> DEBUG_DIPOLE .FALSE.
> DEBUG_POLARIZABILITY .FALSE.
> DE 0.001
> STOP_ON_MISMATCH .FALSE.
> EPS_NO_ERROR_CHECK 5.e-5
> &END
>
> regards
> JH
>
> ________________________________________
> From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Luke 
> Gibson <ldgibson819 at gmail.com>
> Sent: Monday, November 28, 2022 4:19 PM
> To: cp2k
> Subject: [CP2K:18105] Non-physical pressure behavior for non-local vdW 
> functionals
>
> Dear developers and users,
>
> We are looking at the equilibrium density for an AlCl3 molten salt melt by 
> measuring pressure values over 10 ps in NVT at a variety of volumes. We are 
> comparing the pressures for a variety of functionals with various vdW 
> corrections: PBE-D3, optB86b-vdW, optB88-vdW, SCAN-D3, and SCAN-RVV10. The 
> data are shown in the attached plot with the mean pressure (± 1 standard 
> deviation) for each volume (the plot for PBE-D3-smooth can be ignored).
>
> It seems optB86b-vdW, optB88-vdW, and SCAN-RVV10 are reporting unexpected 
> behavior in the stress tensors. Both optB86b and optB88 seem to be the most 
> "wrong" with negative pressures across the board and an unusual increase in 
> the pressure as the system's volume is expanded (all systems have the same 
> number of particles). SCAN-RVV10 at least follows a believable trend and 
> isn't too far off, so it may just not be appropriate for this system.
>
> We are wondering if the stress tensor calculation is properly implemented 
> for these non-local vdW functionals, since both PBE-D3 and SCAN-D3 are 
> producing believable trends.
>
> For reference, I have included the input files for the 3 problematic 
> functionals I mentioned for the volumes corresponding to V_exp in the 
> attached plots. The versions used for each of those runs are listed below:
>
> * optB86b-vdW: CP2K-8.2
> * optB88-vdW: CP2K-6.1
> * SCAN-RVV10: CP2K-2022.2
>
> Any help or insight is appreciated!
>
> Thank you,
>
> Luke Gibson
>
> --
> You received this message because you are subscribed to the Google Groups 
> "cp2k" group.
> To unsubscribe from this group and stop receiving emails from it, send an 
> email to cp2k+unsubscribe at googlegroups.com<mailto:
> cp2k+unsubscribe at googlegroups.com>.
> To view this discussion on the web visit 
> https://groups.google.com/d/msgid/cp2k/afc955e0-daad-40f4-8bce-87b08f87cb8dn%40googlegroups.com
> <
> https://groups.google.com/d/msgid/cp2k/afc955e0-daad-40f4-8bce-87b08f87cb8dn%40googlegroups.com?utm_medium=email&utm_source=footer
> >.
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/2651bf16-655e-452c-8400-3ade273fde7dn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20221201/e0ba872f/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: alcl3-498K.xyz
Type: chemical/x-xyz
Size: 6262 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20221201/e0ba872f/attachment-0001.xyz>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: optB86b-vdW_DEBUG.out
Type: application/octet-stream
Size: 287344 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20221201/e0ba872f/attachment-0001.obj>