[Pw_forum] PRoblem in reporting the Relaxed coordinates

[ashkan shekaari]

May I see your input file? (relax.in)

On Sat, Apr 9, 2016 at 10:00 PM, ashkan shekaari <shekaari at 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.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*
>



-- 
*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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