[Wien] [SPAM?] Re: about effective mass

[Ramazan KATIRCI]

Thank you for your comments. This is exactly what I want. 
I examined the mstar code you suggest. But I noticed that this code is not compatible with gfortran. Actually, I installed wien2k code with gfortran. I am not using ifort. Do you know any method to solve this problem.



----- Original Message -----
From: "Karel Vyborny" <vybornyk at fzu.cz>
To: "wien" <wien at zeus.theochem.tuwien.ac.at>
Sent: Tuesday, March 16, 2021 5:59:01 PM
Subject: Re: [Wien] [SPAM?] Re: about effective mass

Let me share a few comments. I attach a quick calculation of GaAs band 
structure as an example to work with. The conduction band of that material 
is #15 so one possibility to get the effective mass (which is known to be 
approximatelly 0.07 times vacuum mass) is to cut&paste that data from the 
attached file in the vicinity of k=(0,0,0) and do the fit "manually".
  There are two caveats. (1) The conduction band is only close-to-parabolic 
in the very immediate vicinity of the Gamma point. It is therefore better 
to repeat the "x lapw1 -up -band" part of the calculation with a hand-made 
case.klist_band file which zooms in on that part of the Brillouin zone. 
(Rather than just taking the whole X-Gamma-X line as in the attached 
file.) And (2) the effective mass extracted from this particular set of 
data (GGA used) will be too small. A more advanced method which does not 
underestimate the band gap is needed to fix this.
  The mstar program is of course another (completely different) option.

Best regards,

Karel



--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459


On Mon, 15 Mar 2021, Ramazan KATIRCI wrote:

> sorry, I can not reach the older e-mails. I have a link of http://zeus.theochem.tuwien.ac.at/pipermail/wien/ to reach the older e-mails. But there is not a tool to search the topic
>
> ----- Original Message -----
> From: "delamora" <delamora at unam.mx>
> To: "wien" <Wien at zeus.theochem.tuwien.ac.at>
> Sent: Monday, March 15, 2021 9:38:09 PM
> Subject: [Wien] [SPAM?] Re: about effective mass
>
> You could search in the mailing list... 
>
>
> Hello, 
>
> I want to find the effective mass for densitiy of state using wien2k code. I searched some information on the internet and found some knowledge. it says the spaghetti file should be used for the plot of E-k diagram. I examined the ".spaghetti_ene" file. I tried to plot E-k diagram, but I couldn't make sure which data should be used. 
> Could you please let me know which file and which data in the file should be used to calculate effective mass for density of state. 
>
> Best regards 
> Ramazan Katırcı 
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