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 <[email protected]>:
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: [email protected]
Phone: 336-750-2165
Cell: 682-225-1849
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <[email protected]>
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