May I see your input file? (relax.in) *--* *Best regards,* *Ashkan Shekaari* *Plasma Physics Research Center, Science and Research Branch, * *I A U, **14778-93855 Tehran, Iran.* *Mobile: +98 (933) 459 7122*
On Sat, Apr 9, 2016 at 10:02 PM, ashkan shekaari <sheka...@gmail.com> wrote: > 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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