[CP2K-user] [CP2K:17425] Restart calculation with charged box

[Rajorshi Chattopadhyay]

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>
wrote:

> 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>
> 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" <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 00:05
> *To: *"cp2k at googlegroups.com" <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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> --
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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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