[Pw_forum] Why does Ewald sum calculation need so much RAM

Thomas Gruber thomas.gruber at physik.tu-freiberg.de
Tue Jul 17 13:52:50 CEST 2012


Dear all,

I am doing phonon calculations with PAW pseudopotentials for systems 
with metallic character and wondering/have problems with the small RAM 
from the cluster. Example 1:  A system with 36 atoms (fcc) a have done 2 
scf calculation with an k-grid of 6x6x6 with occupation="tetrahedra" and 
"smearing" (generatet k points=12). For the phonon dispersion the 
symmetry get reduced and the

-- 
Thomas Gruber
Institut für Theoretische Physik
TU Bergakademie Freiberg
Leipziger Str. 23, 09599 Freiberg, Germany
Tel: +49 (0)3731 392006
Email: thomas.gruber at physik.tu-freiberg.de




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