[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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