[Wien] Vol_optimization

[Andrei Postnikov]

On Wed, 3 Dec 2003, Kulkova S.E. wrote:

| Dear Wien users,
|
| I performed the volume optimization of InP structure and in the result I got
| approximation of E(V) as the stepped  curve. It was first time in my
| practice.  What does it mean?

Just a guess:
GMAX not large enough, so that the number of Kvec actually used
drops at certain volumes?
Are you using GGA? Does the problem persist with LDA?

Andrei Postnikov

 +-- Dr. habil. Andrei Postnikov ----- Tel. +49-541-969.2377 -- Fax .2351 ---+
 | Universitaet Osnabrueck - Fachbereich Physik, D-49069 Osnabrueck, Germany |
 +-- apostnik at uos.de --------- http://www.home.uni-osnabrueck.de/apostnik/ --+