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Hello,<br>
<br>
I put my memo taken when I installed BoltzTraP. <br>
-------------<br>
1. Make a folder in wherever one like.<br>
<br>
2. Make (or Copy) the case.intrans, case.struct, case.energy (or
case.energyso if the calculation includes spin-orbit) in the folder.<br>
<br>
3. Name the files to the same of the folder.<br>
<br>
4. Change the case.intrans<br>
4-1. Fermi Energy<br>
4-2. NOCALC --> CALC<br>
<br>
5. On the terminal, execute `x_trans' with the option `-c' and `-so
(if the calculation includes spin-orbit)'. <br>
(Command:`.../boltztrap-1.2.1/src/x_trans BoltzTraP -c -so')<br>
<br>
6. Several files are generated:<br>
case.trace --> main results<br>
case.condtens --> conductivity tensor?<br>
case.halltens --> hall tensor?<br>
case.transdos --> DOS of each spin?<br>
<br>
7. From the case.trace, pick up `s/t' (s/t=n*e^2/m).<br>
<br>
8. SUPPOSING the spheric Fermi surface, calculate
kF=(3*pi^2*n)^(1/3) and vF=hbar*kF/m.<br>
--------------<br>
<br>
All we have to know beforehand is the effective mass of electrons. I
don't know other<br>
way, which is more smart and sophisticated ones, and I believe you
know <br>
when the supposition fails.<br>
<br>
If someone knows more appropriate way, I'm happy if the person post
it.<br>
<br>
Best,<br>
Gaku Eguchi<br>
<br>
<br>
(12/02/21 14:56), Swetarekha Ram wrote:
<blockquote
cite="mid:CAFsnUVYvNFN2reXqV_RR2QVTMuenEOnBFJ-R4bxOKpL2bkBNFg@mail.gmail.com"
type="cite">Dear Prof. Blaha and Wien2k users,<br>
<br>
I am trying to calculate the Fermi surface properties, like
Fermi velocity, conductivity and plasma frequency.<br>
Many people calculated these properties for each band, and they
have reported the values (PRB,73(2006)205102.).<br>
I want to calculate the same properties.<br>
I am not able to calculate these properties.<br>
Can any one suggest me to calculate the above mentioned
properties?<br>
<br>
<br>
<br clear="all">
<br>
-- <br>
Swetarekha Ram,<br>
<br>
<br>
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<br>
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<br>
<pre class="moz-signature" cols="72">--
------------------------------------------------------------------------
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 : <a class="moz-txt-link-abbreviated" href="mailto:geguchi@scphys.kyoto-u.ac.jp">geguchi@scphys.kyoto-u.ac.jp</a>
<a class="moz-txt-link-freetext" href="http://www.ss.scphys.kyoto-u.ac.jp/index.html.en">http://www.ss.scphys.kyoto-u.ac.jp/index.html.en</a>
------------------------------------------------------------------------</pre>
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