[CP2K-user] [CP2K:17427] Restart calculation with charged box

[Krack Matthias (PSI)]

Hi Rajorshi

I find that your wfn restart file is empty. SCF RESTART works fine for me with your input files. Make sure that your wfn restart file is not corrupted or truncated.

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: Monday, 1 August 2022 at 17:55
To: "cp2k at googlegroups.com" <cp2k at googlegroups.com>
Subject: Re: [CP2K:17425] Restart calculation with charged box

Hi Matthias,

I have attached a folder that contains the following files:

1. main_eql.inp - input file for equilibration run from where the .wfn and .restart files are generated
2. main.inp - input file for production run (using restart files)
3. ****.wfn - wavefunction restart file
4. ****.restart - simulation restart file
5. main.out - output that I get when I start production run with wavefunction restart
6. coord_eql - starting coordinates of atoms

 I thank you for your help.



On Fri, 29 Jul 2022 at 16:59, Krack Matthias (PSI) <matthias.krack at psi.ch<mailto:matthias.krack at psi.ch>> wrote:
Hi Rajorshi

Can you provide a simple case to reproduce your observation?

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 10:13
To: "cp2k at googlegroups.com<mailto:cp2k at googlegroups.com>" <cp2k at googlegroups.com<mailto: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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--
With Regards,
Rajorshi Chattopadhyay,
PhD Researcher in Mineralogy/Crystallography,
Institut für Geologie und Mineralogie,
Universität zu Köln, Germany

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