[Wien] REG: Fermi fermi velocity

[EGUCHI Gaku]

Hello,

I put my memo taken when I installed BoltzTraP.
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1. Make a folder in wherever one like.

2. Make (or Copy) the case.intrans, case.struct, case.energy (or 
case.energyso if the calculation includes spin-orbit) in the folder.

3. Name the files to the same of the folder.

4. Change the case.intrans
4-1. Fermi Energy
4-2. NOCALC --> CALC

5. On the terminal, execute `x_trans' with the option `-c' and `-so (if 
the calculation includes spin-orbit)'.
(Command:`.../boltztrap-1.2.1/src/x_trans BoltzTraP -c -so')

6. Several files are generated:
     case.trace    -->    main results
     case.condtens    -->    conductivity tensor?
     case.halltens    -->    hall tensor?
     case.transdos    -->    DOS of each spin?

7. From the case.trace, pick up `s/t' (s/t=n*e^2/m).

8. SUPPOSING the spheric Fermi surface, calculate kF=(3*pi^2*n)^(1/3) 
and vF=hbar*kF/m.
--------------

All we have to know beforehand is the effective mass of electrons. I 
don't know other
way, which is more smart and sophisticated ones, and I believe you know
when the supposition fails.

If someone knows more appropriate way, I'm happy if the person post it.

Best,
Gaku Eguchi


(12/02/21 14:56), Swetarekha Ram wrote:
> Dear Prof. Blaha and Wien2k users,
>
> I am trying to calculate   the Fermi surface properties, like Fermi 
> velocity, conductivity and plasma frequency.
> Many people calculated these properties for each band, and they have 
> reported the values (PRB,73(2006)205102.).
> I want to calculate the same properties.
>  I am not able to calculate these properties.
> Can any one suggest me  to calculate the above mentioned properties?
>
>
>
>
> -- 
> Swetarekha Ram,
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
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-- 
------------------------------------------------------------------------
Gaku Eguchi
Department of Physics, Graduate School of Science, Kyoto University
Oiwake-cho, Kitashirakawa, Sakyou-ku, Kyoto 606-8502, Japan
Laboratory  TEL   : +81-75-753-3744
E-mail : geguchi at scphys.kyoto-u.ac.jp
http://www.ss.scphys.kyoto-u.ac.jp/index.html.en
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