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

lung Fermin ferminlung at gmail.com
Sun Sep 27 05:17:40 CEST 2015


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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