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.gianno...@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.gil9...@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 >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum@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> > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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