I computed the effective mass of GaAs, but I did not get the result as
mentioned in the article. Moreover, I did calculation in two ways 1.
Just with x lapw1 and x lapwso 2. By generating kpath L-Gamma-X for 100
points (x lapw1 -band and x lapso). I found the results are different.
What is the difference between the two calculations? Are they the same?
Do they affect effective mass?
Of course they are different, because the k-mesh is different.
mstar calculates the masses for the k-points in your input (case.klist
or case.klist_band) and calculated with lapw1/lapwso.
I may not understand or read the output results correctly. So please
explain about the output to read. In the article it is written that 13 k
points mean gamma point. How to know which k points mean which high
symmetry point?
"Look" into case.klist or case.klist_band. You should be able to
identify the Gamma point and then count which point it is.
PS: If you really did L-Gamma-X, the X-point is of course the last point
in your list.
PPS: It is also valid to modify case.klist_band and just keep Gamma and
X, when you are only interested in those two.
In the case of an indirect band gap, VBM is at Gamma and
CBM is at X. How to search for results in the output file in such a
case? Please explain in detail about extracting data from output files.
Thank you for your time.
Best regards,
Uchit
Wien2k user
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Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Email: [email protected]
WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at
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