[Wien] parameters in case.inso for RLO _updated question
Bo Qiu
200210qb at gmail.com
Sun Mar 30 19:15:18 CEST 2008
Dear Users and Developlers,
As in my previous question, I was asking for the parameters in
case.insofile taking PbTe for instance.
After that, I tried to edit the case.inso like below:
WFFIL
4 1 0 llmax,ipr,kpot
-10.0000 1.50000 emin,emax (output energy window)
0. 0. 1. direction of magnetization (lattice vectors)
8 number of atoms for which RLO is added
1 0.3 0.005 atom number,e-lo,de (case.in1), repeat NX times
2 0.3 0.005 atom number,e-lo,de (case.in1), repeat NX times
3 0.3 0.005 atom number,e-lo,de (case.in1), repeat NX times
4 0.3 0.005 atom number,e-lo,de (case.in1), repeat NX times
5 0.3 0.005 atom number,e-lo,de (case.in1), repeat NX times
6 0.3 0.005 atom number,e-lo,de (case.in1), repeat NX times
7 0.3 0.005 atom number,e-lo,de (case.in1), repeat NX times
8 0.3 0.005 atom number,e-lo,de (case.in1), repeat NX times
0 0 0 0 0 number of atoms for which SO is switch off;
atoms
Those e-lo values 0.3 were copied from case.in1 for l=1 E-parameters. Am I
doing it correctly?
The calculation was successful, however, when I plotted the bandstructure,
the bandgap almost disppeared! I compared the plot to the one with SO
correction but without p1/2 correction, their shapes are very similar, but
the latter one would have a bandgap of about 0.15eV(which is amlost correct)
.
Could you please help me with this problem? Thanks a lot!
Sincerely
Bo
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