[Pw_forum] PRoblem in reporting the Relaxed coordinates

ashkan shekaari shekaari at gmail.com
Sat Apr 9 19:33:35 CEST 2016


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 <shekaari at gmail.com> wrote:

> 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
>>>
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at 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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