[Wien] RKMAX
Thanks a lot. Stefan. I'm extreme happy to have received your email. Actually, I was reading your notes today. It is very helpful. Yundi On Mon, Feb 13, 2012 at 10:50 PM, Stefaan Cottenier < Stefaan.Cottenier at ugent.be> wrote: > > Hi, What is the criteria for choosing RKMAX? I changed RKMAX then the >> total energy and Fermi energy also changed. As I increase RKMAX, the >> total energy becomes smaller and Fermi energy become larger. >> RKMAXTotal energyFermi energy >> *7 -41000.0129710.53253 >> >> 8 -41000.07176987 0.54963 >> 9 -41000.08216064 0.5621 >> > > > The total energy will keep decreasing with increasing basis set size (cfr. > variational principle). And so will the Fermi energy, due to the way the > energy reference is defined in wien2k (see Sec. 6.2 of > http://www.wien2k.at/reg_user/**textbooks/DFT_and_LAPW-2_**cottenier.pdf<http://www.wien2k.at/reg_user/textbooks/DFT_and_LAPW-2_cottenier.pdf> > ). > > For studying convergence, you should not monitor the energy at a given > volume, but rather the energy difference between two volumes (or other > observable properties). > > Stefaan > __**_ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.**at > http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120213/756727f8/attachment.htm>
[Wien] generating dispersion over the full Brillouin zone
> #1 It seems that in every WIEN2k output file, like case.qtl or > case.energy(so), only k-vectors in the "irreducible wedge" > of the Brillouin zone are generated. Is there a program/script > that generates the whole Brillouin zone together with the dispersion > out of these files? I would need this to be able to use openDX for > plotting derivatives of the dispersions on the Fermi surfaces in 3D. You get in the outputs exactly the data corresponding to your k-mesh given in case.klist. If case.klist is generated by x kgen, then it will use all symmops of case.struct and generate only the IBZ. 3 possible solutions: I'm pretty sure, in xcrysden it should be possible to save the data expanded to the full BZ in FS-mode. But I'm not sure, nor do I know the format,... You write a small program yourself and generat the full BZ out of the IBZ using the symmops. The easiest for you (but more work for the computer): x kgen -fbz generates the full BZ kmesh. > > > #2 For 2D Fermi surface generation, I tried to use what's in section 8.20 > (p. 157) in the userguide, and I get somewhat stuck at the last step. > I was not able to make out what is the data format in files fort.1?. > The file fort.11 has uneven number of lines in its 5 columns. There's only > 2 numbers in its last line (instead of 5). What's the reason for this? > What are the columns? I don't know about fort.1 ?? fort.11 has the same format as case.rho (see UG, lapw5). It simply contains nX x Ny datapoints and of course it can happen that this is not compatible with "5". -- Peter Blaha Inst.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671
[Wien] Time taken to run a 60 atom/cell program
1200 kpoints, and RKMAX 8 are probably both much too large in most cases. With reasonable values 1 iteration is maybe 15 minutes. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi On Feb 13, 2012 9:33 PM, "Ghosh SUDDHASATTWA" wrote: > ** ** ** > > 60 atoms/cell is a very large primitive cell/supercell. I once tried with > 58 atoms /cell with 1200 k-points and RMT=8.00. 1 SCF cycle took almost > over 3 hours on 72 processors. So I reduced my k-mesh and ran the SCF > (non-availability of processors ). > > If you do the same, may be on 100 processors, then you can expect 1 SCF > cycle to take around 1-2 hours. > > ** ** > > ** ** > > ** ** > -- > > *From:* wien-bounces at zeus.theochem.tuwien.ac.at [mailto: > wien-bounces at zeus.theochem.tuwien.ac.at] *On Behalf Of *Chee-Keong** * > *Tan > *Sent:* Monday, February 13, 2012 8:28 PM > *To:* wien at zeus.theochem.tuwien.ac.at > *Subject:* [**Wien**] Time taken to run a 60 atom/cell program > > ** ** > > Dear all, > > ** ** > > I am new to this Wien2k program. So would you please answer me? Will it > take only hours or 1-2 days to run? > > ** ** > > I know the question might be too trivial, but hopefully those who have > experiences can help me out. > > ** ** > > Thanks, > > chee > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120213/4f57b5bc/attachment.htm>
[Wien] Error in BoltzTraP with non-centrosymmetric materials
Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> > > -- > > 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 > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- 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 -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120213/2a12dfa5/attachment.htm>
[Wien] Error in BoltzTraP with non-centrosymmetric materials
Dear Dr. Gerhard. >Did you switch to CALC in intrans or did you stay with NOCALC ? This was the cause! It worked after changing NOCALC --> CALC. Thank you very very much. Best, Gaku (12/02/13 21:29), Fecher, Gerhard wrote: > Did you switch to CALC in intrans or did you stay with NOCALC ? > > I guess its clear what the latter means. > > Ciao > Gerhard > > > Dr. 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]" im Auftrag von"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, > > I appreciate your reply, and it's really helpful for me. I understood > the error would > not come from the inversion symmetry lacking. > > I've used k=4000 and I think it's not so large. Along with a manual, I > put the > .energyso and .struct file into a folder with .intrans file, then executed > BoltzTraP. The .intrans file was copied from tests/Bi2Te3 and only the Fermi > level was changed. Several files were generated, but the process seemed > to stop > with the message `NON-CENTROSYMMETRIC. ADDING i'. > The .engre file was empty and I felt it's strange. > > The test run with examples were successful, so the installation would be > fine. > > I might have to change the .intrans file which I didn't notice. I'm so > sorry to bother > you, but if you have any comments or know howto, could you tell me? > > Thanks in advance, > Gaku Eguchi > > (12/02/13 15:19), Fecher, Gerhard wrote: >> I was calculating many compounds with non-centrosymmetric structure but did >> not encounter problems. >> >> Did you use a very large number of k-points ? the number of points generated >> by kgen is, indded, higher for non-centrosymmetric structures >> May be there was some restriction, but I don't remember. >> >> Can you check with a more simple non-centrosymmetric example (something with >> Zincblende structure) >> and if it works increase the number of k-points in steps (rerun only lapw1c >> to have the energy files) >> >> Last not least: all inputs are correct ? >> >> Ciao >> Gerhard >> >> >> >> >> Dr. 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]" im Auftrag von"EGUCHI Gaku [geguchi >> at scphys.kyoto-u.ac.jp] >> Gesendet: Sonntag, 12. Februar 2012 07:33 >> An: A Mailing list for WIEN2k users >> Betreff: [Wien] Error in BoltzTraP with non-centrosymmetric materials >> >> Sorry for having a mistake with the title of the latest mail, >> >> Recently I installed BoltzTraP to calculate the transport values of >> CaIrSi3, but I encountered the following message at the end of >> case.outputtrans and cannot get the transport properties: >> == End WIEN interface === >> Input file read successfully >> NON-CENTROSYMMETRIC. ADDING i. >> >> >> The case.outputtrans of CoSb3 (an example in tests/) is >> == End WIEN interface === >> Input file read successfully >> Finally! Starting Boltzmann calculation! >> Calling DOS. >> >> I don't know why 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 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 >> >> >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> > > -- > > 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 > ---
[Wien] RKMAX
Hi, What is the criteria for choosing RKMAX? I changed RKMAX then the total energy and Fermi energy also changed. As I increase RKMAX, the total energy becomes smaller and Fermi energy become larger. RKMAXTotal energyFermi energy *7 -41000.0129710.53253 8 -41000.07176987 0.54963 9 -41000.08216064 0.5621 * -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120213/102f9a4a/attachment.htm>
[Wien] Error in BoltzTraP with non-centrosymmetric materials
Dear Fecher Gerhard, I appreciate your reply, and it's really helpful for me. I understood the error would not come from the inversion symmetry lacking. I've used k=4000 and I think it's not so large. Along with a manual, I put the .energyso and .struct file into a folder with .intrans file, then executed BoltzTraP. The .intrans file was copied from tests/Bi2Te3 and only the Fermi level was changed. Several files were generated, but the process seemed to stop with the message `NON-CENTROSYMMETRIC. ADDING i'. The .engre file was empty and I felt it's strange. The test run with examples were successful, so the installation would be fine. I might have to change the .intrans file which I didn't notice. I'm so sorry to bother you, but if you have any comments or know howto, could you tell me? Thanks in advance, Gaku Eguchi (12/02/13 15:19), Fecher, Gerhard wrote: > I was calculating many compounds with non-centrosymmetric structure but did > not encounter problems. > > Did you use a very large number of k-points ? the number of points generated > by kgen is, indded, higher for non-centrosymmetric structures > May be there was some restriction, but I don't remember. > > Can you check with a more simple non-centrosymmetric example (something with > Zincblende structure) > and if it works increase the number of k-points in steps (rerun only lapw1c > to have the energy files) > > Last not least: all inputs are correct ? > > Ciao > Gerhard > > > > > Dr. 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]" im Auftrag von"EGUCHI Gaku [geguchi at > scphys.kyoto-u.ac.jp] > Gesendet: Sonntag, 12. Februar 2012 07:33 > An: A Mailing list for WIEN2k users > Betreff: [Wien] Error in BoltzTraP with non-centrosymmetric materials > > Sorry for having a mistake with the title of the latest mail, > > Recently I installed BoltzTraP to calculate the transport values of > CaIrSi3, but I encountered the following message at the end of > case.outputtrans and cannot get the transport properties: > == End WIEN interface === >Input file read successfully >NON-CENTROSYMMETRIC. ADDING i. > > > The case.outputtrans of CoSb3 (an example in tests/) is > == End WIEN interface === >Input file read successfully >Finally! Starting Boltzmann calculation! >Calling DOS. > > I don't know why 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 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 > > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- 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
[Wien] generating dispersion over the full Brillouin zone
Dear Prof. Blaha, dear WIEN2k Users, I have 2 questions for you: #1 It seems that in every WIEN2k output file, like case.qtl or case.energy(so), only k-vectors in the "irreducible wedge" of the Brillouin zone are generated. Is there a program/script that generates the whole Brillouin zone together with the dispersion out of these files? I would need this to be able to use openDX for plotting derivatives of the dispersions on the Fermi surfaces in 3D. #2 For 2D Fermi surface generation, I tried to use what's in section 8.20 (p. 157) in the userguide, and I get somewhat stuck at the last step. I was not able to make out what is the data format in files fort.1?. The file fort.11 has uneven number of lines in its 5 columns. There's only 2 numbers in its last line (instead of 5). What's the reason for this? What are the columns? Thank you for the answers in advance. Best regards, Anna Toth
[Wien] Wien w2web-job
Dear Prof. Blaha, Thanks a lot for your answer. I still have the following problem: i) the w2web-job file is not being created. If I manually create a file w2web-job "touch w2web-job" and then set write protection attribute using "chattr +i". When I submit the job using w2web it doesn't report any errors. Which confirms that file is not being created, as I would have expected an error to be displayed. ii) the qsub-wienjob_lapw does contain the line "cp $WIENROOT/qsub-job0_lapw job2" I have created qsub-job0_lapw bases qsub-job0_sge and it exists in $WIENROOT. Best regards, Celine Hin.
[Wien] Error in BoltzTraP with non-centrosymmetric materials
Did you switch to CALC in intrans or did you stay with NOCALC ? I guess its clear what the latter means. Ciao Gerhard Dr. 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]" im Auftrag von "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, I appreciate your reply, and it's really helpful for me. I understood the error would not come from the inversion symmetry lacking. I've used k=4000 and I think it's not so large. Along with a manual, I put the .energyso and .struct file into a folder with .intrans file, then executed BoltzTraP. The .intrans file was copied from tests/Bi2Te3 and only the Fermi level was changed. Several files were generated, but the process seemed to stop with the message `NON-CENTROSYMMETRIC. ADDING i'. The .engre file was empty and I felt it's strange. The test run with examples were successful, so the installation would be fine. I might have to change the .intrans file which I didn't notice. I'm so sorry to bother you, but if you have any comments or know howto, could you tell me? Thanks in advance, Gaku Eguchi (12/02/13 15:19), Fecher, Gerhard wrote: > I was calculating many compounds with non-centrosymmetric structure but did > not encounter problems. > > Did you use a very large number of k-points ? the number of points generated > by kgen is, indded, higher for non-centrosymmetric structures > May be there was some restriction, but I don't remember. > > Can you check with a more simple non-centrosymmetric example (something with > Zincblende structure) > and if it works increase the number of k-points in steps (rerun only lapw1c > to have the energy files) > > Last not least: all inputs are correct ? > > Ciao > Gerhard > > > > > Dr. 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]" im Auftrag von"EGUCHI Gaku [geguchi at > scphys.kyoto-u.ac.jp] > Gesendet: Sonntag, 12. Februar 2012 07:33 > An: A Mailing list for WIEN2k users > Betreff: [Wien] Error in BoltzTraP with non-centrosymmetric materials > > Sorry for having a mistake with the title of the latest mail, > > Recently I installed BoltzTraP to calculate the transport values of > CaIrSi3, but I encountered the following message at the end of > case.outputtrans and cannot get the transport properties: > == End WIEN interface === >Input file read successfully >NON-CENTROSYMMETRIC. ADDING i. > > > The case.outputtrans of CoSb3 (an example in tests/) is > == End WIEN interface === >Input file read successfully >Finally! Starting Boltzmann calculation! >Calling DOS. > > I don't know why 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 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 > > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- 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 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] Error in BoltzTraP with non-centrosymmetric materials
you have to check what it is doing after the message `NON-CENTROSYMMETRIC. ADDING i'. this is a regular message that it has found a noncentro structure (note: Wien gives itself a simmilar message somewhere during initialisation) did you calculate with SO ? in case, try first without and use the case.energy Ciao Gerhard Dr. 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]" im Auftrag von "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, I appreciate your reply, and it's really helpful for me. I understood the error would not come from the inversion symmetry lacking. I've used k=4000 and I think it's not so large. Along with a manual, I put the .energyso and .struct file into a folder with .intrans file, then executed BoltzTraP. The .intrans file was copied from tests/Bi2Te3 and only the Fermi level was changed. Several files were generated, but the process seemed to stop with the message `NON-CENTROSYMMETRIC. ADDING i'. The .engre file was empty and I felt it's strange. The test run with examples were successful, so the installation would be fine. I might have to change the .intrans file which I didn't notice. I'm so sorry to bother you, but if you have any comments or know howto, could you tell me? Thanks in advance, Gaku Eguchi (12/02/13 15:19), Fecher, Gerhard wrote: > I was calculating many compounds with non-centrosymmetric structure but did > not encounter problems. > > Did you use a very large number of k-points ? the number of points generated > by kgen is, indded, higher for non-centrosymmetric structures > May be there was some restriction, but I don't remember. > > Can you check with a more simple non-centrosymmetric example (something with > Zincblende structure) > and if it works increase the number of k-points in steps (rerun only lapw1c > to have the energy files) > > Last not least: all inputs are correct ? > > Ciao > Gerhard > > > > > Dr. 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]" im Auftrag von"EGUCHI Gaku [geguchi at > scphys.kyoto-u.ac.jp] > Gesendet: Sonntag, 12. Februar 2012 07:33 > An: A Mailing list for WIEN2k users > Betreff: [Wien] Error in BoltzTraP with non-centrosymmetric materials > > Sorry for having a mistake with the title of the latest mail, > > Recently I installed BoltzTraP to calculate the transport values of > CaIrSi3, but I encountered the following message at the end of > case.outputtrans and cannot get the transport properties: > == End WIEN interface === >Input file read successfully >NON-CENTROSYMMETRIC. ADDING i. > > > The case.outputtrans of CoSb3 (an example in tests/) is > == End WIEN interface === >Input file read successfully >Finally! Starting Boltzmann calculation! >Calling DOS. > > I don't know why 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 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 > > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- 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 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] lapwso crash
Dear Gavin, actually, the Update 3 don't work in my case, but Update sp1.8.273 works very well. Nilton 2012/2/10 Nilton > Dear Gavin, > thanks a lot for the clues. I will to try. > Nilton > > > 2012/2/10 Gavin Abo > >> Dear Nilton, >> >> The following steps might be useful: >> >> (1) You reported that you are using Update 2 of composer xe 2011. I would >> suggested trying Update 3, since there seems to be a lot of success with >> this compiler version. If the error goes away with your compiler settings, >> then you will know that the cause is coming from the compiler. >> >> It seems users are running into SIGSEGV errors during runtime with >> composer xe 2011 versions. Furthermore, this problem seems particular to >> systems with Intel "Xeon" processors (and maybe only those that are x64). >> Falling back on Update 3 or an ifort 11 usually provided a solution. >> >> (2) If you add "-g" your compiler options, it might give more details on >> the cause of the SIGSEGV error. >> >> (3) The links below list some causes and troubleshooting tips for SIGSEGV >> errors. >> >> http://www.democritos.it/pipermail/pw_forum/2005-March/002272.html >> >> http://software.intel.com/en-us/articles/determining-root-cause-of-sigsegv-or-sigbus-errors/ >> >> Hope this helps, >> >> Gavin >> >> >> On 2/9/2012 2:36 PM, Nilton wrote: >> >> Dear Peter, >> >> I dont think so. I have used case.inso generated by initso_lapw. See >> below his content. >> >> WFFIL >> 4 0 0 llmax,ipr,kpot >> -10 1.5Emin, Emax >> 0 0 1 h,k,l (direction of magnetization) >> 0 number of atoms with RLO >> 0 0 number of atoms without SO, atomnumbers >> >> >> >> >> >> -- >> Nilton S. Dantas >> Universidade Estadual de Feira de Santana >> Departamento de Ci?ncias Exatas >> ?rea de Inform?tica >> Av. Transnordestina, S/N, Bairro Novo Horizonte >> CEP 44036900 - Feira de Santana, Bahia, Brasil >> Tel./Fax +55 75 31618086 >> http://www2.ecomp.uefs.br/ <http://www.uefs.br/portal> >> >> >> >> ___ >> Wien mailing listWien at >> zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> > > > -- > Nilton S. Dantas > Universidade Estadual de Feira de Santana > Departamento de Ci?ncias Exatas > ?rea de Inform?tica > Av. Transnordestina, S/N, Bairro Novo Horizonte > CEP 44036900 - Feira de Santana, Bahia, Brasil > Tel./Fax +55 75 31618086 > http://www2.ecomp.uefs.br/ <http://www.uefs.br/portal> > > -- Nilton S. Dantas Universidade Estadual de Feira de Santana Departamento de Ci?ncias Exatas ?rea de Inform?tica Av. Transnordestina, S/N, Bairro Novo Horizonte CEP 44036900 - Feira de Santana, Bahia, Brasil Tel./Fax +55 75 31618086 http://www2.ecomp.uefs.br/ <http://www.uefs.br/portal> -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120213/424b3f53/attachment.htm>
[Wien] Time taken to run a 60 atom/cell program
Dear all, I am new to this Wien2k program. So would you please answer me? Will it take only hours or 1-2 days to run? I know the question might be too trivial, but hopefully those who have experiences can help me out. Thanks, chee -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120213/5440530f/attachment.htm>
[Wien] Time taken to run a 60 atom/cell program
Probably closer to 1-2 days, but your question is not well formulated. It depends upon how many computers you are using, what various parameters such as RMTs and RKMAX are, how the Brillouin Zone is sampled. 2012/2/13 Chee-Keong Tan : > Dear all, > > > > I am new to this Wien2k program. So would you please answer me? Will it take > only hours or 1-2 days to run? > > > > I know the question might be too trivial, but hopefully those who have > experiences can help me out. > > > > Thanks, > > chee > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi
[Wien] bug for Cs LO ?
OK, I got it. Thanks! Stefaan On 12/02/2012 21:57, Peter Blaha wrote: > One has to make a decision whether a certain state should be treated by > an extra LO or as "normal" valence and the criterium is its energy in an > atom. > Cs-p states are just on the border. > > You are absolutely correct: > > for Cs metal one should add a LO. > > However, for ionic Cs compounds the 5p semicore state comes even closer > to EF (just 5 eV below EF) and putting an extra LO might be dangerous > and lead to ghostbands. > > I do not see an easy "optimal" solution for this problem and one has to > live with some "handwork". > >> It seems my question was formulated in a misleading way. It was not >> about what -in1ef does or does not do, but rather about why the default >> case.in1 for bulk Cs looks the way it does. I'm only rarely disappointed >> by the case.in1 which is proposed by default -- bulk Cs is the >> exception. When inspecting case.scf, it looks pretty obvious that there >> should be a p-LO (fully occupied p-orbitals only 0.8 Ry below E_Fermi). >> The small QTL-B warning is consistent with this. And the resulting E(V) >> curve without p-LO is really noisy. Yet the default case.in1 has only >> the valence p. That does not look right, or at least: not optimal. >> >> Stefaan >> >> >> >>> Am 11.02.2012 11:19, schrieb Stefaan Cottenier: When running a straightforward calculation for bcc-Cs (case.struct pasted underneath) with the -in1ef switch, the following case.in1 is generated: WFFIL EF= 0.5 (WFFIL, WFPRI, ENFIL, SUPWF) 7.50 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT -.0792 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 2 -.0792 0.000 CONT 1 2 -5.08 0.001 STOP 1 0 -1.66 0.002 CONT 1 0 -.0792 0.000 CONT 1 1 -.0792 0.000 CONT 1 K-VECTORS FROM UNIT:4 -9.0 4.5 21 red emin/emax/nband There is only one linearization energy given for p-states (valence 6p). The semi-core 5p is missing, although it is correctly given in case.scf: :BAN7: 7 -0.672053 -0.662419 1. :BAN8: 8 -0.669460 -0.662395 1. :BAN9: 9 -0.669324 -0.662351 1. This leads to a small QTL-B value, which triggers a warning only, yet which leads to intolerable scatter in the E(V) curve: QTL-B VALUE .EQ. 2.38282 in Band of energy -0.66932 ATOM= 1 L= 1 Adding the missing semi-core linearization energy manually does solve the problem. However, the fact that it is not put there automatically probably is due to a small bug? Stefaan bcc-Cs B LATTICE,NONEQUIV.ATOMS: 1 229 Im-3m MODE OF CALC=RELA unit=bohr 11.602049 11.602049 11.602049 90.00 90.00 90.00 ATOM 1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 2 Cs1 NPT= 781 R0=.1 RMT= 2.5 Z: 55. LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 0 NUMBER OF SYMMETRY OPERATIONS ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >
[Wien] bug for Cs LO ?
By the way, Cs 5p exhibits a nice spin-orbit splitting in all experiments Ciao Gerhard Dr. Gerhard H. Fecher Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Stefaan Cottenier [Stefaan.Cottenier at UGent.be] Gesendet: Montag, 13. Februar 2012 08:59 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] bug for Cs LO ? OK, I got it. Thanks! Stefaan On 12/02/2012 21:57, Peter Blaha wrote: > One has to make a decision whether a certain state should be treated by > an extra LO or as "normal" valence and the criterium is its energy in an > atom. > Cs-p states are just on the border. > > You are absolutely correct: > > for Cs metal one should add a LO. > > However, for ionic Cs compounds the 5p semicore state comes even closer > to EF (just 5 eV below EF) and putting an extra LO might be dangerous > and lead to ghostbands. > > I do not see an easy "optimal" solution for this problem and one has to > live with some "handwork". > >> It seems my question was formulated in a misleading way. It was not >> about what -in1ef does or does not do, but rather about why the default >> case.in1 for bulk Cs looks the way it does. I'm only rarely disappointed >> by the case.in1 which is proposed by default -- bulk Cs is the >> exception. When inspecting case.scf, it looks pretty obvious that there >> should be a p-LO (fully occupied p-orbitals only 0.8 Ry below E_Fermi). >> The small QTL-B warning is consistent with this. And the resulting E(V) >> curve without p-LO is really noisy. Yet the default case.in1 has only >> the valence p. That does not look right, or at least: not optimal. >> >> Stefaan >> >> >> >>> Am 11.02.2012 11:19, schrieb Stefaan Cottenier: When running a straightforward calculation for bcc-Cs (case.struct pasted underneath) with the -in1ef switch, the following case.in1 is generated: WFFIL EF= 0.5 (WFFIL, WFPRI, ENFIL, SUPWF) 7.50 10 4 (R-MT*K-MAX; MAX L IN WF, V-NMT -.0792 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW) 2 -.0792 0.000 CONT 1 2 -5.08 0.001 STOP 1 0 -1.66 0.002 CONT 1 0 -.0792 0.000 CONT 1 1 -.0792 0.000 CONT 1 K-VECTORS FROM UNIT:4 -9.0 4.5 21 red emin/emax/nband There is only one linearization energy given for p-states (valence 6p). The semi-core 5p is missing, although it is correctly given in case.scf: :BAN7: 7 -0.672053 -0.662419 1. :BAN8: 8 -0.669460 -0.662395 1. :BAN9: 9 -0.669324 -0.662351 1. This leads to a small QTL-B value, which triggers a warning only, yet which leads to intolerable scatter in the E(V) curve: QTL-B VALUE .EQ. 2.38282 in Band of energy -0.66932 ATOM= 1 L= 1 Adding the missing semi-core linearization energy manually does solve the problem. However, the fact that it is not put there automatically probably is due to a small bug? Stefaan bcc-Cs B LATTICE,NONEQUIV.ATOMS: 1 229 Im-3m MODE OF CALC=RELA unit=bohr 11.602049 11.602049 11.602049 90.00 90.00 90.00 ATOM 1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 2 Cs1 NPT= 781 R0=.1 RMT= 2.5 Z: 55. LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 0 NUMBER OF SYMMETRY OPERATIONS ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >>> >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] lapwso crash
Nilton, That's surprising. Usually, Update 3 works and Update 8 doesn't. I can only guess that it is because you are using the static mkl libraries, whereas the dynamic libraries were likely used in other cases. Anyway, glad to hear that Update 8 is working well for you. Gavin On 2/13/2012 7:12 AM, Nilton wrote: > Dear Gavin, > actually, the Update 3 don't work in my case, but Update sp1.8.273 > works very well. > Nilton > > 2012/2/10 Nilton <mailto:nilton.dantas at gmail.com>> > > Dear Gavin, > thanks a lot for the clues. I will to try. > Nilton > > > 2012/2/10 Gavin Abo <mailto:gsabo at crimson.ua.edu>> > > Dear Nilton, > > The following steps might be useful: > > (1) You reported that you are using Update 2 of composer xe > 2011. I would suggested trying Update 3, since there seems to > be a lot of success with this compiler version. If the error > goes away with your compiler settings, then you will know that > the cause is coming from the compiler. > > It seems users are running into SIGSEGV errors during runtime > with composer xe 2011 versions. Furthermore, this problem > seems particular to systems with Intel "Xeon" processors (and > maybe only those that are x64). Falling back on Update 3 or > an ifort 11 usually provided a solution. > > (2) If you add "-g" your compiler options, it might give more > details on the cause of the SIGSEGV error. > > (3) The links below list some causes and troubleshooting tips > for SIGSEGV errors. > > http://www.democritos.it/pipermail/pw_forum/2005-March/002272.html > > http://software.intel.com/en-us/articles/determining-root-cause-of-sigsegv-or-sigbus-errors/ > > Hope this helps, > > Gavin > > > On 2/9/2012 2:36 PM, Nilton wrote: >> Dear Peter, >> >> I dont think so. I have used case.inso generated by >> initso_lapw. See below his content. >> >> WFFIL >> 4 0 0 llmax,ipr,kpot >> -10 1.5Emin, Emax >> 0 0 1 h,k,l (direction of >> magnetization) >> 0 number of atoms with RLO >> 0 0 number of atoms without SO, atomnumbers >> >> >> >> >> >> -- >> Nilton S. Dantas >> Universidade Estadual de Feira de Santana >> Departamento de Ci?ncias Exatas >> ?rea de Inform?tica >> Av. Transnordestina, S/N, Bairro Novo Horizonte >> CEP 44036900 - Feira de Santana, Bahia, Brasil >> Tel./Fax +55 75 31618086 >> http://www2.ecomp.uefs.br/ <http://www.uefs.br/portal> >> >> >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at <mailto:Wien at >> zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > <mailto:Wien at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > -- > Nilton S. Dantas > Universidade Estadual de Feira de Santana > Departamento de Ci?ncias Exatas > ?rea de Inform?tica > Av. Transnordestina, S/N, Bairro Novo Horizonte > CEP 44036900 - Feira de Santana, Bahia, Brasil > Tel./Fax +55 75 31618086 > http://www2.ecomp.uefs.br/ <http://www.uefs.br/portal> > > > > > -- > Nilton S. Dantas > Universidade Estadual de Feira de Santana > Departamento de Ci?ncias Exatas > ?rea de Inform?tica > Av. Transnordestina, S/N, Bairro Novo Horizonte > CEP 44036900 - Feira de Santana, Bahia, Brasil > Tel./Fax +55 75 31618086 > http://www2.ecomp.uefs.br/ <http://www.uefs.br/portal> > > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120213/a28de0a2/attachment.htm>
[Wien] Error in BoltzTraP with non-centrosymmetric materials
I was calculating many compounds with non-centrosymmetric structure but did not encounter problems. Did you use a very large number of k-points ? the number of points generated by kgen is, indded, higher for non-centrosymmetric structures May be there was some restriction, but I don't remember. Can you check with a more simple non-centrosymmetric example (something with Zincblende structure) and if it works increase the number of k-points in steps (rerun only lapw1c to have the energy files) Last not least: all inputs are correct ? Ciao Gerhard Dr. 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]" im Auftrag von "EGUCHI Gaku [geguchi at scphys.kyoto-u.ac.jp] Gesendet: Sonntag, 12. Februar 2012 07:33 An: A Mailing list for WIEN2k users Betreff: [Wien] Error in BoltzTraP with non-centrosymmetric materials Sorry for having a mistake with the title of the latest mail, Recently I installed BoltzTraP to calculate the transport values of CaIrSi3, but I encountered the following message at the end of case.outputtrans and cannot get the transport properties: == End WIEN interface === Input file read successfully NON-CENTROSYMMETRIC. ADDING i. The case.outputtrans of CoSb3 (an example in tests/) is == End WIEN interface === Input file read successfully Finally! Starting Boltzmann calculation! Calling DOS. I don't know why 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 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 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
