[Wien] The energy to separate semicore and valencestates
zhgh at theory.issp.ac.cn
zhgh at theory.issp.ac.cn
Mon Sep 26 16:15:12 CEST 2005
Dear wien-users,
When I plotted charge density, I found a puzzle. How to estimate the
energy to separate semicore and valencestates? There was a sentence that
the energy is obtained from case.scf file in usersguide.ps. Was it that
"Energy to separate semicore and valencestates: 0.24029" for TiC case?
But the energy is setted to -1.0 in TiC.in2 file for example of TiC.
Would you please help me solve these problems?
Thank you very much!
=====================================================
Mr. GuoHua Zhong
Address:
Key Laboratory of Materials Physics,Institute
of Solid State Physics, Chinese Academy of Sciences
Hefei, Anhui P.O.Box 1129, 230031 P. R. China
Telephone:
86-551-5591464 (Office)
E-Mail:
zhgh at theory.issp.ac.cn
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