[Wien] SCF calculation with noncentrosymmetric materials

2012-05-30 Thread EGUCHI Gaku
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

[Wien] Error in BoltzTraP with non-centrosymmetric materials

2012-02-13 Thread EGUCHI Gaku
. 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] Error in BoltzTraP with non-centrosymmetric materials

2012-02-13 Thread EGUCHI Gaku
[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] Error in BoltzTraP with non-centrosymmetric materials

2012-02-13 Thread EGUCHI Gaku
[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] Calculation of the size of Fermi surface

2012-02-12 Thread EGUCHI Gaku
-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

[Wien] Error in BoltzTraP with non-centrosymmetric materials

2012-02-12 Thread EGUCHI Gaku
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

[Wien] Calculation of the size of Fermi surface

2012-02-06 Thread EGUCHI Gaku
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

[Wien] Need Help to insstall wien2k

2012-01-18 Thread EGUCHI Gaku
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

[Wien] WIEN2k installation

2011-11-30 Thread EGUCHI Gaku
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

[Wien] Error at lapw1 cycle

2011-11-29 Thread 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 `./siteconfig' but couldn't find `-O3' option. Yeah it's the

[Wien] Error at lapw1 cycle

2011-11-29 Thread EGUCHI Gaku
.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

[Wien] Error at lapw1 cycle

2011-11-29 Thread EGUCHI Gaku
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

[Wien] A problem with icc and wien2k

2011-02-25 Thread EGUCHI Gaku
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

[Wien] A problem with icc and wien2k

2011-02-24 Thread EGUCHI Gaku
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

[Wien] A problem with icc and wien2k

2011-02-21 Thread EGUCHI Gaku
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

[Wien] A problem with icc and wien2k

2011-02-21 Thread EGUCHI Gaku
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

[Wien] A problem with icc and wien2k

2011-02-20 Thread 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 ENERGY to separate core