[Pw_forum] The quantity of displacement for atom position in example 10

Q.J.Wang wangqj1 at 126.com
Tue Oct 29 08:08:12 CET 2013

Dear all
Example 10 shows how to calculate the polarization by berry phase, but I have a problem about it, that is how to selecte the quantity of displacement for Pb atom. In this example, the displacement of Pb in Z direction is 0.01 in fractional coordinate. It is known that the polarization value is depended on the quantity of displacement, so which displacement is correct in calculated the polarization value? how to select? 
Any suggestion is appreciated.


Best regards
Yunnan Normal University
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20131029/a5118422/attachment.html>

More information about the users mailing list