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
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