May I see your input file? (relax.in) On Sat, Apr 9, 2016 at 10:00 PM, ashkan shekaari <sheka...@gmail.com> wrote:
> Dear meysam, > > To the best of my knowledge, your atoms have not been relaxed because of > NaN values obtained in for example the Ti coordinates. > > On Sat, Apr 9, 2016 at 9:52 PM, meysam pazoki <meysam.paz...@gmail.com> > wrote: > >> Dear Quantum Espresso Users! >> >> My relaxation calculation(relax) is finished successfully, >> But, I cant read the relaxed coordinates for one the atoms in the scf.out >> file. It appears like this in the output file: >> Ti ******* ******** 22.345 >> CAn you comment on that how can i have the relaxed coordinates for this >> atom? >> I have a constraint for this atom. >> >> My Best Regards >> /Meysam >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum@pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > *Best regards,* > *Ashkan Shekaari* > *Plasma Physics Research Center, Science and Research Branch, * > *I A U, **14778-93855 Tehran, Iran.* > *Mobile: +98 (933) 459 7122* > -- *Best regards,* *Ashkan Shekaari* *Plasma Physics Research Center, Science and Research Branch, * *I A U, **14778-93855 Tehran, Iran.* *Mobile: +98 (933) 459 7122*
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