[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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