The ABINIT Users Mailing List ( CLOSED )

[Chol-Jun Yu <yucj@ghi.rwth-aachen.de>]

Dear ABINIT users,

recently I am interested in solid solutions. I decided to use the VCA method. 
So I generated the pseudopotential of the virtual atom, composed of the 
component atoms, using fhi98PP software. Then, when I use it in order to 
calculate the property of the solid solution in ABINIT, there is a problem.

Is it possible if the atomic number is a decimal fraction?
At this time, how can be estimated the Ewald energy, atomic mass, number of 
bands in ABINIT?

Best regards,

Yu.
-- 

Computational Materials Engineering(CME)
Center for Computational Engineering Science(CCES)
Institute of Mineral Engineering(GHI)
RWTH Aachen
Mauerstrasse 5
D-52064 Aachen, Germany
Tel: ++49 241 80 94969
Fax: ++49 241 80 92271
e-mail: yucj@ghi.rwth-aachen.de
homepage: http://www.ghi.rwth-aachen.de/www/