Forget the case_1, ..2,... files. These are intermediate files during force
optimization.
As you said, you will get final case_abc_1.scf, ..2,.. files. They should have
small forces (check it out)
and have optimized internal positions. These files (energies) and the
corresponding struct
Sir,
Thank you Sir. Thank you very much for your response.
with regards,
On Wed, Mar 12, 2014 at 11:47 AM, Peter Blaha
pbl...@theochem.tuwien.ac.atwrote:
Forget the case_1, ..2,... files. These are intermediate files during
force optimization.
As you said, you will get final
Dear user
I done spin orbit coupling calculation without spin polarization for
InP0.75Bi0.25 in parallel mode
The calculations are completed
I run the command
x lapw1c -so
but still the InP0.75Bi0.25.energyso and InP0.75Bi0.25.vectorso are empty.
Please help me
Dear allI have use the mbj to make the better band gap. The results are
consistent with experiment. And my question is that how mbj reform the band
structure. whether it change the hybridization between the band or not? Can mbj
change a metal into insulator? thank you very much! best
Hi,
In the vast majority of cases, the mBJ potential increases the band gap
with respect to LDA/PBE, and FeO is a case which is metallic with LDA/PBE
but insulator with mBJ. Concerning the band structure in general, it
depends on the case. In many papers you can find comparisons
between LDA/PBE
Dear Jinjun,
Very probably the problem will not concern some Wien2k feature, but your
local computer. I did the same you described on my computer and
I have got the structure file in w2web StructGen, (change the title) and
save structure. In attachment, I enclose the structure as viewed
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