05 May 2015 0 4K Report

It shows 3 coordinates CDML primittive bases, conventional bases and ITA description coordinates. For example space group no 141 what will be the  high symmetric KPOINTS ?

http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-kv-list

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Why O2 molecule bulk energy is different in two cases ? How does exact make POSCAR for big molecule in VASP ?

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