the
procedure of the calculation I want to do, could you please tell me?
Thanks in advance and best regards,
Gaku Eguchi
--
Gaku Eguchi
Department of Physics, Graduate School of Science, Kyoto University
Oiwake-cho
. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at
zeus.theochem.tuwien.ac.at]quot; im Auftrag vonquot;EGUCHI Gaku [geguchi
[wien-bounces at zeus.theochem.tuwien.ac.at]quot; im Auftrag
vonquot;EGUCHI Gaku [geguchi at scphys.kyoto-u.ac.jp]
Gesendet: Montag, 13. Februar 2012 13:02
An: wien at zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] Error in BoltzTraP with non-centrosymmetric materials
Dear Fecher Gerhard
[wien-bounces at
zeus.theochem.tuwien.ac.at]quot; im Auftrag vonquot;EGUCHI Gaku [geguchi at
scphys.kyoto-u.ac.jp]
Gesendet: Montag, 13. Februar 2012 13:02
An: wien at zeus.theochem.tuwien.ac.at
Betreff: Re: [Wien] Error in BoltzTraP with non-centrosymmetric materials
Dear Fecher Gerhard
-centrosymmetric
compounds, but if someone knows how to deal with it, could you tell me?
Thanks in advance,
Gaku Eguchi
(12/02/06 2:13), EGUCHI Gaku wrote:
Hello all,
Recently I'm trying to find `the size of a Fermi surface' from the
result of
a band calculation, since the paper :DOI:10.1103
the program does not work in the case of
non-centrosymmetric
compounds, but if someone knows how to deal with it, could you tell me?
Thanks in advance,
Gaku Eguchi
--
Gaku Eguchi
Department of Physics, Graduate School
with XCrysDen, could
you tell me how to do.
Thanks in advance,
Gaku Eguchi
--
Gaku Eguchi
Department of Physics, Graduate School of Science, Kyoto University
Oiwake-cho, Kitashirakawa, Sakyou-ku, Kyoto 606-8502, Japan
Laboratory TEL
Dear Gavin Abo, SANJAY KUMAR SINGH and WIEN2k users,
The reference
http://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-November/015788.html
that I have wrote is for 64-bit version, and if one want to install on
32-bit system,
use gcc instead of icc, or it would be failed.
Please note that
Dear All,
Finally I could come to the phase that my SCF-run converged at 14th cycle.
I would upload a report for my installation process, hoping that it'd help
someone else who struggle with the installation.
It still have some trouble with plotting DOS and so on, but this is probably
due to my
Dr. Laurence Marks,
Thanks a lot for your quick reply. I checked the mail readily but it
seems a
different problem, because I could run w2web and went through to `Struct-
Gen' and `initialize calc.' without any problem. I also ran
`./siteconfig' but
couldn't find `-O3' option.
Yeah it's the
.html.
Maxim
28.11.2011 22:02, EGUCHI Gaku ?:
Dr. Laurence Marks,
Thanks a lot for your quick reply. I checked the mail readily but it
seems a
different problem, because I could run w2web and went through to
`Struct-
Gen' and `initialize calc.' without any problem. I also ran
Dear All,
Dr. Gavin Abo send me how to download the `Update3' from the Intel' website,
and I finally did it. Thanks for your help.
Best regards,
Gaku Eguchi
(11/11/29 14:40), EGUCHI Gaku wrote:
Dear Dr. Maxim Rakitin,
Thanks for your reply. But it seems that the download page was already
and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at
zeus.theochem.tuwien.ac.at]quot; im Auftrag vonquot;EGUCHI Gaku [geguchi at
scphys.kyoto-u.ac.jp]
Gesendet: Donnerstag
an initilization
of DVC.
IF (NSTOP.EQ.0) GO TO 2
1 CONTINUE
JSPIN=2
DVC=137.0359895 ! add this line
DSAL=DVC+DVC
...
Am 19.02.2011 19:27, schrieb EGUCHI Gaku:
Hello,
I'm also in the same trouble with x lstart even in using ifort
(v12
to be tricky.
On Sat, Feb 19, 2011 at 12:27 PM, EGUCHI Gaku
geguchi at scphys.kyoto-u.ac.jp wrote:
Hello,
I'm also in the same trouble with x lstart even in using ifort (v12)+gcc:
SELECT XCPOT:
recommended: 13: PBE-GGA (Perdew-Burke
EGUCHI Gaku:
Hello,
I'm also in the same trouble with x lstart even in using ifort
(v12)+gcc:
SELECT XCPOT:
recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
5: LSDA
11: WC-GGA (Wu-Cohen 2006)
19: PBEsol-GGA (Perdew etal. 2008)
SELECT
Hello,
I'm also in the same trouble with x lstart even in using ifort (v12)+gcc:
SELECT XCPOT:
recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
5: LSDA
11: WC-GGA (Wu-Cohen 2006)
19: PBEsol-GGA (Perdew etal. 2008)
SELECT ENERGY to separate core
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