[Pw_forum] PRoblem in reporting the Relaxed coordinates

[ashkan shekaari]

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.pazoki at 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
>
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-- 
*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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