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<div class="moz-text-flowed" style="font-family: -moz-fixed;
font-size: 12px;" lang="x-western">Dear Dr. Gerhard.
<br>
<br>
<blockquote type="cite" style="color: #000000;">Did you switch to
CALC in intrans or did you stay with NOCALC ?
<br>
</blockquote>
<br>
This was the cause! It worked after changing NOCALC --> CALC.
<br>
<br>
Thank you very very much.
<br>
<br>
Best,
<br>
Gaku
<br>
<br>
<br>
(12/02/13 21:29), Fecher, Gerhard wrote:
<br>
<blockquote type="cite" style="color: #000000;">Did you switch to
CALC in intrans or did you stay with NOCALC ?
<br>
<br>
I guess its clear what the latter means.
<br>
<br>
Ciao
<br>
Gerhard
<br>
<br>
====================================
<br>
Dr. Gerhard H. Fecher
<br>
Institut of Inorganic and Analytical Chemistry
<br>
Johannes Gutenberg - University
<br>
55099 Mainz
<br>
________________________________________
<br>
Von: <a class="moz-txt-link-abbreviated"
href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>
[<a class="moz-txt-link-abbreviated"
href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>]&quot;
im Auftrag von&quot;EGUCHI Gaku [<a
class="moz-txt-link-abbreviated"
href="mailto:geguchi@scphys.kyoto-u.ac.jp">geguchi@scphys.kyoto-u.ac.jp</a>]
<br>
Gesendet: Montag, 13. Februar 2012 13:02
<br>
An: <a class="moz-txt-link-abbreviated"
href="mailto:wien@zeus.theochem.tuwien.ac.at">wien@zeus.theochem.tuwien.ac.at</a>
<br>
Betreff: Re: [Wien] Error in BoltzTraP with non-centrosymmetric
materials
<br>
<br>
Dear Fecher Gerhard,
<br>
<br>
I appreciate your reply, and it's really helpful for me. I
understood
<br>
the error would
<br>
not come from the inversion symmetry lacking.
<br>
<br>
I've used k=4000 and I think it's not so large. Along with a
manual, I
<br>
put the
<br>
.energyso and .struct file into a folder with .intrans file,
then executed
<br>
BoltzTraP. The .intrans file was copied from tests/Bi2Te3 and
only the Fermi
<br>
level was changed. Several files were generated, but the
process seemed
<br>
to stop
<br>
with the message `NON-CENTROSYMMETRIC. ADDING i'.
<br>
The .engre file was empty and I felt it's strange.
<br>
<br>
The test run with examples were successful, so the installation
would be
<br>
fine.
<br>
<br>
I might have to change the .intrans file which I didn't notice.
I'm so
<br>
sorry to bother
<br>
you, but if you have any comments or know howto, could you tell
me?
<br>
<br>
Thanks in advance,
<br>
Gaku Eguchi
<br>
<br>
(12/02/13 15:19), Fecher, Gerhard wrote:
<br>
<blockquote type="cite" style="color: #000000;">I was
calculating many compounds with non-centrosymmetric structure
but did not encounter problems.
<br>
<br>
Did you use a very large number of k-points ? the number of
points generated by kgen is, indded, higher for
non-centrosymmetric structures
<br>
May be there was some restriction, but I don't remember.
<br>
<br>
Can you check with a more simple non-centrosymmetric example
(something with Zincblende structure)
<br>
and if it works increase the number of k-points in steps
(rerun only lapw1c to have the energy files)
<br>
<br>
Last not least: all inputs are correct ?
<br>
<br>
Ciao
<br>
Gerhard
<br>
<br>
<br>
<br>
====================================
<br>
Dr. Gerhard H. Fecher
<br>
Institut of Inorganic and Analytical Chemistry
<br>
Johannes Gutenberg - University
<br>
55099 Mainz
<br>
________________________________________
<br>
Von: <a class="moz-txt-link-abbreviated"
href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>
[<a class="moz-txt-link-abbreviated"
href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>]&quot;
im Auftrag von&quot;EGUCHI Gaku [<a
class="moz-txt-link-abbreviated"
href="mailto:geguchi@scphys.kyoto-u.ac.jp">geguchi@scphys.kyoto-u.ac.jp</a>]
<br>
Gesendet: Sonntag, 12. Februar 2012 07:33
<br>
An: A Mailing list for WIEN2k users
<br>
Betreff: [Wien] Error in BoltzTraP with non-centrosymmetric
materials
<br>
<br>
Sorry for having a mistake with the title of the latest mail,
<br>
<br>
Recently I installed BoltzTraP to calculate the transport
values of
<br>
CaIrSi3, but I encountered the following message at the end of
<br>
case.outputtrans and cannot get the transport properties:
<br>
============== End WIEN interface ===============
<br>
Input file read successfully
<br>
NON-CENTROSYMMETRIC. ADDING i.
<br>
<br>
<br>
The case.outputtrans of CoSb3 (an example in tests/) is
<br>
============== End WIEN interface ===============
<br>
Input file read successfully
<br>
Finally! Starting Boltzmann calculation!
<br>
Calling DOS.
<br>
<br>
I don't know why the program does not work in the case of
<br>
non-centrosymmetric
<br>
compounds, but if someone knows how to deal with it, could you
tell me?
<br>
<br>
Thanks in advance,
<br>
Gaku Eguchi
<br>
<br>
--
<br>
------------------------------------------------------------------------
<br>
Gaku Eguchi
<br>
Department of Physics, Graduate School of Science, Kyoto
University
<br>
Oiwake-cho, Kitashirakawa, Sakyou-ku, Kyoto 606-8502, Japan
<br>
Laboratory TEL : +81-75-753-3744
<br>
E-mail : <a class="moz-txt-link-abbreviated"
href="mailto:geguchi@scphys.kyoto-u.ac.jp">geguchi@scphys.kyoto-u.ac.jp</a>
<br>
<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>
<br>
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<br>
<br>
<br>
_______________________________________________
<br>
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<br>
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href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>
<br>
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<br>
<br>
<br>
</blockquote>
<br>
--
<br>
------------------------------------------------------------------------
<br>
Gaku Eguchi
<br>
Department of Physics, Graduate School of Science, Kyoto
University
<br>
Oiwake-cho, Kitashirakawa, Sakyou-ku, Kyoto 606-8502, Japan
<br>
Laboratory TEL : +81-75-753-3744
<br>
E-mail : <a class="moz-txt-link-abbreviated"
href="mailto:geguchi@scphys.kyoto-u.ac.jp">geguchi@scphys.kyoto-u.ac.jp</a>
<br>
<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>
<br>
------------------------------------------------------------------------
<br>
<br>
_______________________________________________
<br>
Wien mailing list
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href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>
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href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a>
<br>
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<br>
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href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a>
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<br>
<br>
</blockquote>
<br>
<br>
<div class="moz-txt-sig"><span class="moz-txt-tag">-- <br>
</span>------------------------------------------------------------------------
<br>
Gaku Eguchi
<br>
Department of Physics, Graduate School of Science, Kyoto
University
<br>
Oiwake-cho, Kitashirakawa, Sakyou-ku, Kyoto 606-8502, Japan
<br>
Laboratory TEL : +81-75-753-3744
<br>
E-mail : <a class="moz-txt-link-abbreviated"
href="mailto:geguchi@scphys.kyoto-u.ac.jp">geguchi@scphys.kyoto-u.ac.jp</a>
<br>
<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>
<br>
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