[Pw_forum] problem in band structure calculation
Xinxin Yao
yaoxinxin at mail.sdu.edu.cn
Thu Apr 26 16:40:02 CEST 2007
Dear all,
I meet a problem when doing band structure calculation. The message is:
nbndx = 140 nbnd = 140 natomwfc = 256 npwx = 40800
nelec = 256.00 nkb = 192 ngl = 1519
Check: negative/imaginary core charge= -0.000024 0.000000
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from punch_band : error # 11
increase maxdeg
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
Any advice will be appreciated!
Xinxin Yao
More information about the users
mailing list