[Wien] How to set the value of EMIN in case.in2 when calculating the electron density plots?

[Stefaan Cottenier]

>      When calculating the electron density plots,the EMIN in case.in2 
> must be set a proper value to truncate the semicore states.I know the 
> value of case.in2 can be determined by checking the case.scf.However,I 
> don't know which contents of case.scf indicate the information.Who 
> would like to give me a hint?

First of all, this energy is usually in the range -1.5 -> -0.5 Ry. You 
can determine it by looking at the eigenvalues in case.scf:

:RKM  : MATRIX SIZE 2166LOs: 236  RKM= 6.40  WEIGHT= 1.00  PGR:
       EIGENVALUES ARE:
        -6.2191895   -6.2191751   -6.1209406   -6.1205222   -6.1205139
        -6.1205112   -5.8676234   -5.8676055   -5.7857617   -5.7852466
        -5.7852442   -5.7852361   -3.7465785   -3.7465092   -3.7462180
        -3.7461460   -3.7459323   -3.7458631   -3.6856503   -3.6848558
        -3.6842862   -3.6840178   -3.6400428   -3.6378796   -3.6363038
        -3.6362286   -3.6278587   -3.6278232   -3.6273116   -3.6264419
        -3.4068146   -3.4067105   -3.4066147   -3.4065105   -3.4059788
        -3.4058750   -3.3422051   -3.3409119   -3.3401573   -3.3395708
(etc)

By knowing the multiplicity and the Z of all your atoms, you can assign 
to which state all energies belong, at least as long as they are not too 
much hybridized. Hence, the energy you are looking at is the one that 
separates the eigenvalues for which such assignment is possible, and the 
ones for which it is not.

Much easier is to plot the DOS over a broad range, and see visually 
where the region with sharp peaks ends and becomes a region with 
broadened features.

Stefaan


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