[Wien] total energy

njudyp at sina.com njudyp at sina.com
Wed Sep 4 03:49:09 CEST 2013


Hi everybody:
when I use Wien2k to calculate the total energy, it has some warnings, e.g. " WARNING: NE limited by NUME in param.inc" or " QTL-B value eq.   7.43 in Band of energy  -0.31938  ATOM=   14  L=  1". However, it can calculate successfully. My question is with these warnings, the total energy is still maintain accurate, or it can not be believable?

 
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