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4.2 Memory requirements

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 $ \Gamma$ - 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 2012-05-03