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> [email protected] 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
scf.in
Description: Binary data
VC_RELAX.out
Description: Binary data
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