[CP2K-user] [CP2K:19578] SCF convergence of PBC

[Krack Matthias]

Hi K.AK

The atomic coordinates in your input file does not seem to represent any reasonable MOF structure. Check unit cell and atomic coordinates carefully. I suggest to use the POSCAR(VASP) export of VESTA. Then convert that file to a xyz file by hand or use babel.

HTH

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of K.AK <koshima02 at gmail.com>
Date: Monday, 27 November 2023 at 07:50
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:19581] SCF convergence of PBC
Dear experts,

I asked the same question in an earlier email.

Now, I performed MOF structure optimization by cp2k software.
I have performed the calculations under the default periodic conditions of the attached input file.But, SCF did not converge.

I changed OT from default to PRECONDITIONER FULL_SINGLE_INVERSE.
The SCF convergence did not change before and after.

Could you advice me what I should modify in the input file? Should I change the cell structure and how do I modify it?

The input and output files have been attached below.

Many thanks,
K.AK.
--
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/34092f0e-5c5e-4854-aa89-b21e4a95fdfen%40googlegroups.com<https://groups.google.com/d/msgid/cp2k/34092f0e-5c5e-4854-aa89-b21e4a95fdfen%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/ZRAP278MB0827329E57632D977F5EEA19F4BDA%40ZRAP278MB0827.CHEP278.PROD.OUTLOOK.COM.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20231127/3874673a/attachment.htm>