[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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