[Wien] how to calculate DOS of core electrons

[Stefaan Cottenier]

1) You should not look at the 'trial energies' in case.outputst, but at 
the energies in the last iteration of the atomic scf-cycle. That value 
will be much closer to the -20 Ry you found in case.scf (but not exactly 
equal, as the zero-point is chosen differently).

2) It does not make sense to calculate a DOS of core electrons: it will 
be just one extremely sharp and high peak (a delta-function), and the 
position of that peak is already given in case.scf. For C 1s, it is the 
-20.057262 Ry you quote below.

Stefaan


>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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