[Pw_forum] quantum espresso

[Luis Antonio Leon Martinez]

Hi Somayeh.
I think that there is no problem with stop the calculation. But, how long
it takes to be running? Relaxation calculations are delayed.

Best regards,

Luis A. Leon.
Chemist, M.Sc.


On Thu, Jan 12, 2012 at 2:06 PM, somayeh fotohi <somayehfotohi at yahoo.com>wrote:

>   hi,
>
> I am a new user of quantum espresso. I found your address from your mail
> to pw_forum at pwscf.org.
> I want to relax a structure with 32 atoms carbon and topological
> defect.Now, the program is running and 24 step of relaxation calculation
> has done but the structure hasn’t relax.******
>
> Is it correct that I stop running  the program and change the position of
> atoms ?
>
> thanks.
>
> somayeh fotoohi
>
>
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