[Pw_forum] Lattice Parameters in Supercell

Angga Fauzi angga_dito_fauzi at yahoo.com
Sat Dec 8 09:02:25 CET 2012


Dear all,

I am trying a scf calculation in my system. My system is 2x2x2 ZnO supercell with 32 atoms. The lattice parameters of unit cell of ZnO are a=b=3.2495 angstrom and c=5.2069 angstrom. My question is should I multiply the lattice parameters by 2 when I perform a scf calculation for my system?

Regards,
Angga
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