[Pw_forum] Vacancy energy

Phillip Nyawere pnyawere at gmail.com
Thu Mar 17 19:39:17 CET 2011


Dear all,
I am doing vacancy calculation of a flouride but I am obtaining
positive energy for cation and negative energy for anion. The material is
barium floride.
Can someone help me understand this problem?
-- 
Phillip W. Otieno Nyawere,
Kabarak University,
P.O. Box Private Bag - 20157,
KABARAK
Nakuru Kenya
Tel +254728342054,
pnyawere at gmail.com, potieno at kabarak.ac.ke

God raises the meek from the ground and sits them with Kings.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20110317/52e9c279/attachment.html>


More information about the users mailing list