ohhh, sorry Prof. Peter.
(sp) was included by mistake. I forgot to delete it.
For Pb(5p): When I initialized the case I for one 5P state as core(T) and
other as valance (F).
The total charge leakage (not in the initialization bu it was observed in
the *.outputst file) was 0.00068 with -6.0 ecut
Why would you do a runsp_lapw for a non-magnetic system ???
Spin-orbit is also active for a non-magnetic material.
Don't mix up spin-polarization with spin-orbit
PS: I'm also not sure why you want to include the Pb-5p state as valence
?? I don't think you have to use so small Pb spheres
Thank you Professor Peter and McLeod for your nice explanation.
I have to go through the paper and then I can make a better statement.
You are right Mcleod, it is orthrohombic MAPbI3 structure.
Dear Prof. Peter,
It is reported by Tran that mBJ is not good for effective masses:
Very good explanation.
So you should probably use SO + mBJ and see what comes out then
(you should get again a good band gap, although effective masses are not
necessarily improved by mBJ ...)
Am 10.11.2016 um 15:24 schrieb John McLeod:
I have some experience using WIEN2k for metal
I have some experience using WIEN2k for metal organic halide perovskites.
PBE without SOC gets the correct band gap for CH3NH3PbI3 (which I assume
is the compound Dr. Bhamu is studying) because of a "fortuitous" error
cancellation between using PBE and ignoring SOC. This is reasonably well
I'm not the expert on that topic, but I think you mix up the two
dielectric constants, which could be a semantic problem. To compare with
a classic experiment, you may need to obtain the ionic contribution to
the dielectric constant, which as far as I know can be done using BERRYPI.
Other
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