[CP2K-user] [CP2K:11637] Re: Not getting .XYZ file in Geometry Optimization

[Nimali Rathnayake]

Dear Mohammad,

Thank you very much for your reply. I will try this.

Regards,

Nimali

On Thu, May 2, 2019 at 12:38 AM Mohammad Shakiba <
mshakiba.... at gmail.com> wrote:

> Dear Nimali,
>
> insert this in the MOTION section:
>
>   &PRINT
>    &TRAJECTORY
>      &EACH
>        GEO_OPT 1
>      &END EACH
>    &END TRAJECTORY
>  &END
>
> so that you can see the optimized geometry as the last iteration in the
> xyz file. Also, it must print out the geometry at each step in the output
> log file.
>
> On Wednesday, May 1, 2019 at 6:23:37 AM UTC+4:30, Nimali Rathnayake wrote:
>>
>> Dear all,
>>
>> I have a problem with generating .XYZ files when I run the geometry
>> optimization for graphite. My graphite structure has 300 carbon atoms, 3.35
>> d-space.
>>
>> Herewith, I have attached INPUT file for your reference.
>>
>> It would be grateful if you can help me to solve this problem.
>>
>> Thank you.
>>
>> Regards,
>>
>> Nimali
>>
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-- 
Thank you,

Best Regards,

Nimali
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