[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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