[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
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