[Wien] question

Sun ShaoRui sunsr at mail.ihep.ac.cn
Mon Sep 13 07:07:27 CEST 2004


Dear users:
    I want to calculte the DOS of HgS with cinnabar structure. I set the
case.int as follows:
 Title
 -1.50 0.002 0.500 0.003   EMIN, DE, EMAX, Gauss-broadening(>;de)
    23                     NUMBER OF DOS-CASES specified below
    0    1   total         atom, case=column in qtl-header, label
    1    1   Hg tot
    1    2   Hg p
    1    3   Hg px
    1    4   Hg py
    1    5   Hg pz
    1    6   Hg d
    1    7   Hg dz2
    1    8   Hg dx2y2
    1    9   Hg dxy
    1    10  Hg dxz
    1    11  Hg dyz
    2    1   S  tot
    2    2   S  p
    2    3   S  px
    2    4   S  py
    2    5   S  pz
    2    6   S  d
    2    7   S  dz2
    2    8   S  dx2y2
    2    9   S  dxy
    2    10  S  dxz
    2    11  S  dyz
 When I run the x tetra, the system told me" mg too small". What the meaning
of the message,and How can I solve it?
         thank you!
                                           S.R. Sun





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