[QE-users] Supercell Relaxation for Perovskite compound

[Hüseyin Yasin Uzunok]

Dear Users,
I want to make a VC relaxation for a 2x2x2 supercell of laMno3
perovskite compound. I tried several approaches. Even though it seems to
give a reasonable energy value at first, the energy values become
unacceptable. I couldn't find any obvious error in my input file, so it
would be nice if you could tell me what I did wrong. Please see the
attached input and output files.
Best regards.

Yasin
Sakarya University


-- 


Fen Fakültesi

*Doç. Dr. Hüseyin Yasin UZUNOK*

 0264 295 61 92 <0554+730+01+35>  hyuzunok at sakarya.edu.tr
http://hyuzunok.sakarya.edu.tr/
/ H. Yasin Uzunok <https://www.facebook.com/H.%20Yasin%20Uzunok> / Galanduil
<https://twitter.com/Galanduil>
Sakarya Üniversitesi Esentepe Kampüsü Kemalpaşa Mahallesi Üniversite
Caddesi Fen Fakültesi Fizik Bölümü  54050 Serdivan/SAKARYA
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