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


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Peter Blaha
Inst.Materialchemie, TU Wien
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