Dear WIEN2k users
I am running wien2k_12, I am trying ?So calculation first time using InSb
crystal .
I face ?some problems when I want to
perform the so calculations :
1- I don,t know how should I edit the Insb. inso for
the system that is not a spinpolarized system.
WFFIL
?4? 1? 0????????????????????? llmax,ipr,kpot
?-10.0000?? 1.50000?????????? emin,emax (output energy window)
?? 0.? 0.? 1.???????????????? direction of
magnetization (lattice vectors)
?NX?????????????????????????? number of atoms for
which RLO is added
?NX1?? -4.97????? 0.0005????? 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
?
???????????????????????????????????????????????????????????????????????????????????????????????????????????
?????????????????????????????????????????????? for
InSb crystal in line 4,5 and 6. ?What are the direction of magnetization, NX
and NX1 ?
?
?
2- I want to calculate the band gap of this compound using modified
Beck-Johnson potential (mbj) , so I ?want to perform mbj calculations with so,
but I do not know how should I do that, for performing? the calculations of
band gap using mbj potential I ?use the following steps:
1-????? Running regular initialization and scf
2-????? Creating. Inm_vresp
3-????? Editing InSb. In0 and setting ?R2V option.
4-????? Running ?one more scf cycle .
5-????? Savinge the calculation.
6-????? Editing theInSb.in0 and changing the functional to option indxc=28
7-????? Copying the InSb. In0 InSb. In0_grr and changing indxc in Insb. In0_grr
to 50.
8-????? Running another scf cycle.
?On the other hand for
doing so calculations, after generating the structure file and initializing, I
run a scf cycle with SO option, but I don,t know ?what should I do when I want
to run a scf
cycle with so option and mbj potential.
best regards
sahraii
-------------- next part --------------
An HTML attachment was scrubbed...
URL:
<http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130110/e431e629/attachment.htm>
