[QE-users] PBCs on cpmd

[Giuseppe Mattioli]

Dear Pranab
PBC *are* imposed to the system, but this does not imply that  
*refolding of the trajectory* into the supercell is imposed too. There  
used to be a little tool, namely cppp.x, that, among other useful  
things, enforced such refolding, but I'm not sure that it works  
properly in the latest version of QE (am I wrong...?). Anyway, with a  
bit of coding you should be able to refold whatever you want.
HTH
Giuseppe

Quoting Pranab Sarker <srpranab at gmail.com>:

> Dear all,
>
> I am new to QE. I am trying to simulate a bulk liquid using cp.x. Although
> PBCs are default in QE, I see some atoms in the *.pos file are diffusing
> away from the original simulation box.  Are PBCs not imposed on particle
> coordinates in all three directions in the cpmd calculation?
>
> Thanks in advance for your help.
>
> Best regards,
> Pranab
>
>
>
> Sincerely,
>
>
> Pranab Sarker, Ph.D.
>
> Postdoctoral Research Associate
>
> Department of Chemistry
> Winston-Salem State University
>
> Winston-Salem, NC 27110
>
> Email: srpranab at gmail.com
>
> Phone: 336-750-2165
> Cell: 682-225-1849



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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E-mail: <giuseppe.mattioli at ism.cnr.it>