Dear Ashkan! Thanks for your prompt reply, I will discuss it with my colleagues, Perhaps, the problem is coming from the complexity and the size of our system.
Bests Meysam On Sat, Apr 9, 2016 at 7:33 PM, ashkan shekaari <[email protected]> wrote: > 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 <%2B98%20%28933%29%20459%207122>* > > On Sat, Apr 9, 2016 at 10:02 PM, ashkan shekaari <[email protected]> > wrote: > >> May I see your input file? (relax.in) >> >> On Sat, Apr 9, 2016 at 10:00 PM, ashkan shekaari <[email protected]> >> 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 <[email protected]> >>> 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 >>>> [email protected] >>>> 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 <%2B98%20%28933%29%20459%207122>* >>> >> >> >> >> -- >> *Best regards,* >> *Ashkan Shekaari* >> *Plasma Physics Research Center, Science and Research Branch, * >> *I A U, **14778-93855 Tehran, Iran.* >> *Mobile: +98 (933) 459 7122 <%2B98%20%28933%29%20459%207122>* >> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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