[Wien] Energy vs Volume is linear!
Marzieh Gh
mghoohestani18 at gmail.com
Wed Sep 9 03:43:17 CEST 2015
Dear Prof.Blaha & Tran
I have calculated optimization of supercell (1*1*2). But Energy vs Volume
is linear!
case.outputeos:
10575.3364 -88567.151612
11162.8553 -88566.366642
12925.4112 -88561.471064
11750.3745 -88565.095045
12337.8929 -88563.437182
Is this normal? If no what is reason? What do I do?
Please help me
Best Regards
--
Marzieh Ghoohestani
PhD Student of Computational Nano Physics
Nano Research Center, Department of Physics
University of Technology, Isfahan, Iran
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20150909/df14c9ac/attachment.html>
More information about the Wien
mailing list