[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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