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calculate the atomic force of PbTiO3

From: Yongting Ma <ytma@gwu.edu>
To: forum@abinit.org
Subject: calculate the atomic force of PbTiO3
Date: Tue, 15 Jun 2004 09:39:31 -0400
Priority: normal

Hi,everyone:
I want to calculate the atomic force of PbTiO3 .
Xred is
0.0 0.0 0.0
0.5 0.5 0.5
0.5 0.5 0.0
0.5 0.0 0.6
0.0 0.5 0.6
how to definition of the unit cell.
acell:
rprim:

Thank you
Yongting Ma
GWU

calculate the atomic force of PbTiO3, Yongting Ma, 06/15/2004
- Re: [abinit-forum] calculate the atomic force of PbTiO3, Masayoshi Mikami, 06/16/2004