[Wien] different fermi energy
姜小婉 姜
wjhongxia at yahoo.com.cn
Thu Dec 21 02:27:06 CET 2006
Dear professor P.blaha,
I used 'restore_lapw' ,restarted runsp_lapw, and then did the qtls/DOS again, but the results are the same as before. In case.scf the fermi energy is 0.52303, but in the case.qtlup and case.qtldn the fermi energy is 0.40228.
I have used GGA+U for my transition elements, there is no above error when i just use GGA. Will 'U' have effect on fermi energy?
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Mp3疯狂搜-新歌热歌高速下
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