[Pw_forum] (no subject)

Lalit Mohan Kandpal lmkandpal88 at gmail.com
Sun Mar 16 08:25:26 CET 2014

Dear All,
I am doing calculations regarding fcc-Al, using Marzari-Vanderbilt
occupation, I have done scf calculations for the same by putting the
degauss values from 0.02 Ry to 0.10 Ry with ecutwfc from 12 to 60, and
k-points from 6 to 60, but i can't decide which values of degauss ,ecutwfc,
K-points i should choose for best results, and what is the physics behind
it ? please help me.....

Lalit Mohan Kandpal
Ph.d. student
CSIR-National Physical Laboratory, New Delhi
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