[Wien] Mstar output result

[Peter Blaha]

> 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: peter.blaha at tuwien.ac.at
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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