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

[Z.J.]

Hi,professor Cottenier,
    Thank you very much for your reply. In the case.scf,does the line
"Energy to separate semicore and valencestates:   0.10462"  of the last
cycle also give me the EMIN?
    Best regards.
                                                       Yours sincerely,
                                                        Z.J.


2006/2/21, Stefaan Cottenier <Stefaan.Cottenier at fys.kuleuven.be>:
>
>
> >      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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--
School of Materials Science and Engineering,
Shanghai Jiao Tong University,
P.R.China
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