[Wien] how to calculate DOS of core electrons

jzhou at mail.edu.cn jzhou at mail.edu.cn
Tue Dec 13 16:56:09 CET 2005


Dear all,

 I tried to calculate the DOS of the core electrons. For example, I now try to
calculate the DOS of C 1s. 

 I set the "SELECT ENERGY" to -10 Ry (the lowest value) in the lstart. 

 I found that in the case.outputst:
     ORBITAL      OCCUPATION     TRIAL ENERGIES

       1S            1.000         -9.0000000E+00
       1S            1.000         -9.0000000E+00
       2S            1.000         -2.2500000E+00     N
       2S            1.000         -2.2500000E+00     N
       2P*           1.000         -2.2500000E+00     N
       2P*           0.000         -2.2500000E+00     N
       2P            1.000         -2.2500000E+00     N
       2P            0.000         -2.2500000E+00     N
  It seems that the 1S trial energies is high the my select energy -10 Ry. So I
think the C 1S should be considered as the valence level.

  But it seems that the C 1s is still in the core level, since I found the
case.scfc has the following content:

        1.ATOM      C                     1 CORE STATES
:1S 001: 1S                    -20.057262 Ry

 Is that means that C 1s is in the core level?

 Besides, the lowest sharp peak is about -10 eV, which should be 2S orbital. So
can I get the DOS of C 1S ?

 I wonder is it possible to do a "strange" calculation in wien2k? 

 Thank you for your reading.

Best wishes,

Jian





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