[Pw_forum] Getting force acting on each atom pw.x

[Dan Gil]

Thank you for your advices!

Best Regards,

Dan Gil
PhD Student
Case Western Reserve University
Department of Chemical and Biomolecular Engineering

On Thu, Dec 7, 2017 at 11:41 AM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> At line 855 of PW/src/electrons.f90 you find this suggestion:
>
>      !
>      ! ... uncomment the following line if you wish to monitor the
> evolution
>      ! ... of the force calculation during self-consistency
>      !
>      !CALL forces()
>
> Paolo
>
> On Thu, Dec 7, 2017 at 4:44 PM, Dan Gil <dan.gil9973 at gmail.com> wrote:
>
>> Hi,
>>
>> Using pw.x, is it possible to get the force acting on each atom at the
>> end of each SCF loop or after normal termination of the program caused by
>> the max_seconds option?
>>
>> Best Regards,
>>
>> Dan
>>
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>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216 <+39%200432%20558216>, fax +39-0432-558222
> <+39%200432%20558222>
>
>
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>
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