L - Quantum Espresso

Test the same atoms in several structural
and chemical environments
●
Elements
- isolated atoms in several electronic configurations
- for all elements except group IV: sc, bcc and fcc crystals
- for group IV: diamond, graphite, hexagonal diamond, beta-tin
- isolated dimers for all elements
●
AB compounds
- for A=transition metal, B=O,S: rocksalt
- for I-VII: rocksalt
- for II-VI and III-V: zincblende, wurtzite
●
AB2 compounds
- for A=II, B=VII: fluorite
- for A=O,S, B=I,transition metal: antifluorite
- for A=transition metal, B=O,S: zirconia
●
AB3 compounds
- for A=metal, B=O: ReO 3
● ABO 3
compounds
- for A=II, B=Ti,Sc,V,Hf: cubic perovskite
QE developers meeting
January 9 th , 2013 – SISSA - Trieste