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A typical self-consistency or molecular-dynamics run requires a maximum
memory in the order of O
double precision complex numbers, where
O = mMN + PN + pN1N2N3 + qNr1Nr2Nr3
with m, p, q
= small factors; all other variables have the same meaning as
above. Note that if the
-
point only (k = 0
) is used to sample the
Brillouin Zone, the value of N will be cut into half.
The memory required by the phonon code follows the same patterns, with
somewhat larger factors m, p, q
.
Layla Martin-Samos Colomer
2012-11-21