[Pw_forum] PRoblem in reporting the Relaxed coordinates

[meysam pazoki]

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 <shekaari at gmail.com> 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 <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
>>>>
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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 <%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>*
>>
>
>
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