[Wien] How to reduce the number of energy bands being calculated

[Peter Blaha]

Of course.

It finds EF by summing all states until the number of electrons NE 
(case.in2) are filled.
If you cut away the low lying Cu 3p states, you need to reduce NE by 
6*(number_of Cu-atoms).

Am 27.09.2015 05:17, schrieb lung Fermin:
> Dear Wien community,
>
> I want to render the Fermi surface of a system with a few hundreds of
> atoms. Are there any ways to force the calculation just to find the
> bands near the Fermi level?
> I have done some tests using Copper. I increased Emin in case.in1 from
> default (-9.0) to  -2.0, there was an error in finding the Fermi energy.
>
> This was the default case.in1 file:
> WFFIL  EF=.478187426925   (WFFIL, WFPRI, ENFIL, SUPWF)
>    7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
>    0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
> APW/LAPW)
>   1    0.30      0.000 CONT 1
>   1   -5.36      0.001 STOP 1
>   2    0.30      0.005 CONT 1
>   0    0.30      0.000 CONT 1
> K-VECTORS FROM UNIT:4     -9.0      0.5    19   emin / de (emax=Ef+de) /
> nband
>
> Best,
> Fermin
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

-- 
Peter Blaha
Inst.Materialchemie, TU Wien
Getreidemarkt 9
A-1060 Vienna
Austria