[Wien] RKMAX

Yundi Quan quanyundi at gmail.com
Tue Feb 14 06:10:11 CET 2012


Hi, What is the criteria for choosing RKMAX? I changed RKMAX then the total
energy and Fermi energy also changed.  As I increase RKMAX, the total
energy becomes smaller and Fermi energy become larger.
RKMAX    Total energy            Fermi energy
*7              -41000.012971        0.53253
8              -41000.07176987     0.54963
9              -41000.08216064     0.5621
*
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