[QE-users] PBCs on cpmd

[Pranab Sarker]

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
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