[CP2K-user] [CP2K:12812] Re: Problem running CELL_OPT

Nimali Rathnayake nimalira... at gmail.com
Thu Feb 13 05:48:19 UTC 2020


Hi,

Thank you. I will try this and see what happens.

Kind regards,
Nimali

On Fri, Jan 24, 2020 at 12:39 PM Travis <polla... at gmail.com> wrote:

> Hi,
>
> I also experience this issue with:
>         METHOD BROYDEN_MIXING
>
> I usually switch it out for Pulay or Kerker for variable cell calculations
> and back to Broyden for static cell.
>
> -T
>
>
> On Thursday, January 23, 2020 at 7:25:20 PM UTC-5, Nimali Rathnayake wrote:
>>
>>   Dear cp2k users,
>>
>> I would like to perform a CELL_OPT  for lithium and graphite system.
>> But, once I submitted my job, it keep stalling after one step and It
>> doesn't generate .XYZ file.
>>
>> I have attached my .inp and .out file for your reference.
>>
>> Kindly requesting from your help to fix this problem.
>>
>> Thank you.
>>
>> Kind regards,
>>
>> Nimali
>>
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-- 
Thank you,

Best Regards,

Nimali
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