[Pw_forum] Problem with constraining an atomic position

Mahmoud Payami mpayami at aeoi.org.ir
Wed Nov 24 10:15:36 CET 2010


Dear Paolo,

Thank you very much for your reply. It was solved. I just entered the 
positions of the atoms in a normal way (I mean without extra spaces between 
the coordinates). I use the QE-4.2.1.
Best regards,
m.

> Mahmoud Payami wrote:
>
>> I have also constrined this z=0 atom to stay at that position during the
>> relaxation. But, at the end all atoms (including the first one) are moved
>
> I cannot reproduce this behavior. Which code version are
> you using? P.
> -- 
> Paolo Giannozzi, Democritos and University of Udine, Italy
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
> 





More information about the users mailing list