[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





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