[CP2K-user] [CP2K:17415] Restart calculation with charged box

[Krack Matthias (PSI)]

Hi Rajorshi

Can you provide a simple case to reproduce your observation?

Matthias

From: "cp2k at googlegroups.com" <cp2k at googlegroups.com> on behalf of Rajorshi Chattopadhyay <rajorshichat at gmail.com>
Reply to: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Date: Friday, 29 July 2022 at 10:13
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: Re: [CP2K:17412] Restart calculation with charged box

Hi Matthias,

Thanks for your reply. I do not change the cell charge on restart. However, I find that when I change SCF_GUESS to ATOMIC, the calculation restarts.

On Fri, 29 Jul 2022 at 09:14, Krack Matthias (PSI) <matthias.krack at psi.ch<mailto:matthias.krack at psi.ch>> wrote:
Hi Rajorshi

Basically, the wavefunction restart should also work for charged cells. You cannot change, however, the cell charge on restart.

Best regards

Matthias

From: "cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>" <cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>> on behalf of Rajorshi Chattopadhyay <rajorshichat at gmail.com<mailto:rajorshichat at gmail.com>>
Reply to: "cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>" <cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>>
Date: Friday, 29 July 2022 at 00:05
To: "cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>" <cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>>
Subject: [CP2K:17407] Restart calculation with charged box

Hello all,

I am trying to restart  a simulation where the box has a net charge. I add the following lines in the input file -

&EXT_RESTART

   RESTART_FILE_NAME Brine_500_IR_Bulk-1.restart

&END EXT_RESTART



FORCE_EVAL/DFT/CHARGE -1

FORCE_EVAL/DFT/SCF/SCF_GUESS RESTART

I find that this works for simulations where the net charge of the cell is 0. However, for charged cells, the calculation does not start.  Am I missing something here ?

Thank you for your help/suggestions.
--
With Regards,
Rajorshi Chattopadhyay,
PhD Researcher in Mineralogy/Crystallography,
Institut für Geologie und Mineralogie,
Universität zu Köln, Germany

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--
With Regards,
Rajorshi Chattopadhyay,
PhD Researcher in Mineralogy/Crystallography,
Institut für Geologie und Mineralogie,
Universität zu Köln, Germany

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