[Wien] experimental vs relaxed parameters using wien2k

[Chouaib AHMANI FERDI]

Greatings Wien users,

I just want to ask if the experimental parameters (lattice parameters,
internal parameter, atomic positions, ...) are already available for a
certain compound, would it be better to run SCF cycle with them or to make
preliminary relaxation and volume optimization and then perform SCF cycle
using the calculated parameters.

Faithfully,



-- 
AHMANI FERDI Chouaïb
Ph.D Student in Material Science
Ecole Normale Supérieure
Mohammed V University, Rabat.
Tel : +212 6 94 59 57 60
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