[CP2K-user] [CP2K:19815] Re: G vector not found

[Jürg Hutter]

Hi

I cannot reproduce your problem on my local machine.
The problem seems to occur at the very beginning when initializing
the PW grids. This error should be independent on the system (atoms),
the functional and the job type. It should only depend on the cutoff
and the computational box.

You can try to put a small molecule into the same box (e.g. H2) and
use an LDA functional. If the problem is still there, you will have
to give us detailed information on the build process (compiler etc).

regards
JH

________________________________________
From: 'Logan Ritter' via cp2k <cp2k at googlegroups.com>
Sent: Tuesday, January 23, 2024 4:43 PM
To: cp2k
Subject: [CP2K:19804] Re: G vector not found

Dear all,

Just a quick update on this, the issue is persisting after expanding the unit cell. Perhaps the functional hasn't been extensively tested with ADMM?

Kind regards,
Logan
[data:;base64,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]
On Monday, January 22, 2024 at 4:58:31 PM UTC-5 Logan Ritter wrote:
Dear all,

I'm running a cell optimization using Dr. Head-Gordon's wB97M-V functional, and I'm encountering an issue with the grid spacing (I believe). The attached script fails as is, but runs when the cell is expanded (i.e. to 1x2x1). I'm wondering how to preserve the unit cell for the calculation.

Thank you in advance for your help.

Kind regards,
Logan

--
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/48123ca8-8df9-4229-9f7a-9396520b3f8an%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/48123ca8-8df9-4229-9f7a-9396520b3f8an%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/ZR0P278MB0759B13068FEA7F2AA1555219F792%40ZR0P278MB0759.CHEP278.PROD.OUTLOOK.COM.