[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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