[Wien] The question about the calculation with the magnetic field
Hello, I carried out the calculations with the external magnetic field. However, I have a puzzle. I found that the results without the external magnetic field and that with the external magnetic field value equal zero (namely define Bext=0 ) are different. The calculated magnetic moments and the band structures are different. Could you give me the answer? Thanks a lot. Best Regards, Yanli Li ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] character plot, crystallography related and min_lapw
Dear Developers and Users, I need help on these three problems. 1) I tried to plot band character by editing case.insp as explained in the user guide, but band character for the selected orbital is not showing. I run a TiC example as test-case and it works fine, what could have been the problem? 2) I run Mg(OH)2 exercise (as contained in the workshop documents) for the optimization of positions. I noticed that the primitive cell and the conventional cell of the Mg(OH)2 is the same when viewed using xcrysden, is this always the case H lattice or there are some exceptions? 3) Please is this command min_lapw -i 150 -p -NI correct? I tried it for non spin polarized case, but the scf terminated at 40 circles with forces not converged. I already have previous scf converged for volume optimization. Thanks for your time, looking forward for help. With kind regards. Lawal ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] character plot, crystallography related and min_lapw
Concerning 2), I believe hexagonal is always the primitive cell, with the caveat of rhombohedral cells. Concerning 3), it is hard (impossible) to answer without more information. It could be any of: a) too large RMTs, b) not enough iterations to converge the forces, c) inappropriate convergence parameters, d) some other incorrect parameters. Note: normally MSR1a using run**_lapw -min is better than min_lapw. _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu On Wed, Oct 10, 2018, 6:46 AM Lawal Mohammed wrote: > Dear Developers and Users, > > I need help on these three problems. > > 1) I tried to plot band character by editing case.insp as explained in the > user guide, but band character for the selected orbital is not showing. I > run a TiC example as test-case and it works fine, what could have been the > problem? > > 2) I run Mg(OH)2 exercise (as contained in the workshop documents) for the > optimization of positions. I noticed that the primitive cell and the > conventional cell of the Mg(OH)2 is the same when viewed using xcrysden, > is this always the case H lattice or there are some exceptions? > > 3) Please is this command *min_lapw -i 150 -p* *-NI *correct? I tried it > for non spin polarized case, but the scf terminated at 40 circles with > forces not converged. I already have previous scf converged for volume > optimization. > > Thanks for your time, looking forward for help. > > With kind regards. > > > *Lawal * > ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] character plot, crystallography related and min_lapw
Dear Prof. Laurence Marks, Thank you so much for your reply. I will check on the points that you mentioned and also try the MSR1a option. In the meantime I will be equally grateful if someone respond to my first question. With kind regards. Lawal On Wednesday, October 10, 2018, 8:03:17 PM GMT+8, Laurence Marks wrote: Concerning 2), I believe hexagonal is always the primitive cell, with the caveat of rhombohedral cells. Concerning 3), it is hard (impossible) to answer without more information. It could be any of: a) too large RMTs, b) not enough iterations to converge the forces, c) inappropriate convergence parameters, d) some other incorrect parameters. Note: normally MSR1a using run**_lapw -min is better than min_lapw. _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu On Wed, Oct 10, 2018, 6:46 AM Lawal Mohammed wrote: Dear Developers and Users, I need help on these three problems. 1) I tried to plot band character by editing case.insp as explained in the user guide, but band character for the selected orbital is not showing. I run a TiC example as test-case and it works fine, what could have been the problem? 2) I run Mg(OH)2 exercise (as contained in the workshop documents) for the optimization of positions. I noticed that the primitive cell and the conventional cell of theMg(OH)2 is the same when viewed using xcrysden, is this always the case H lattice or there are some exceptions? 3) Please is this command min_lapw -i 150 -p-NI correct? I tried it for non spin polarized case, but the scf terminated at 40 circles with forces not converged. I already have previous scf converged for volume optimization. Thanks for your time, looking forward for help. With kind regards. Lawal ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] The question about the calculation with the magnetic field
Hello Yanli Li, there ist too little information to really answer your question. What kind of material are you trying to model (insulator, metal, complex structure, thin film ...)? What is the convergence of your calculations (not only ec, cc, but rkmax, kpoints - especially for metals -, ...) in the parameter that is different witout field and with zero field? Did you change (that is lower) symmetry of the structure to apply field, and did you keep that lower symmetry for the calculation with zero field? I expect something related to these questions will explain the differences you observed. Best regards, Martin Pieper --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 10.10.2018 09:53, schrieb 李艳丽: Hello, I carried out the calculations with the external magnetic field. However, I have a puzzle. I found that the results without the external magnetic field and that with the external magnetic field value equal zero (namely define Bext=0 ) are different. The calculated magnetic moments and the band structures are different. Could you give me the answer? Thanks a lot. Best Regards, Yanli Li ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] possible bug in orb
Dear wien2k developers, I think there is a bug in orb which shows up when a Hubbard U is being applied to L=1 (p) electrons. In Vcalc.f, no value is assigned for F(2) for the L=1 case. This will give that, for example, in a case of case.inorb like the one below: 1 3 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 2 1 2 iatom nlorb, lorb 3 1 1 4 1 1 1 nsic 0..AFM, 1..SIC, 2..HFM 0.882 0.074 0.000 0.000 0.000 0.000 the atoms 3 and 4 will contribute non-zero EORB as well as will have some non-zero orbital potential matrices, because for these atoms the code is going to use F(2) taken over from atom 2. Thank you, Kateryna -- Kateryna Foyevtsova Research Associate Stewart Blusson Quantum Matter Institute The University of British Columbia | Vancouver 261C - 2355 East Mall | Vancouver BC | V6T 1Z4 Canada foyevts...@phas.ubc.ca www.sbqmi.ubc.ca ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] possible bug in orb
Thanks for the report. However, I would call this not a bug, but a "feature" (or maybe the bug is that it does not complain when s or p electrons are selected). It does not make sense to apply LDA+U to s or p electrons. They are always delocalized (non-correlated) electrons. Am 10.10.2018 um 19:50 schrieb Kateryna Foyevtsova: Dear wien2k developers, I think there is a bug in orb which shows up when a Hubbard U is being applied to L=1 (p) electrons. In Vcalc.f, no value is assigned for F(2) for the L=1 case. This will give that, for example, in a case of case.inorb like the one below: 1 3 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 2 1 2 iatom nlorb, lorb 3 1 1 4 1 1 1 nsic 0..AFM, 1..SIC, 2..HFM 0.882 0.074 0.000 0.000 0.000 0.000 the atoms 3 and 4 will contribute non-zero EORB as well as will have some non-zero orbital potential matrices, because for these atoms the code is going to use F(2) taken over from atom 2. Thank you, Kateryna -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] character plot, crystallography related and min_lapw
1) I tried to plot band character by editing case.insp as explained in the user guide, but band character for the selected orbital is not showing. I run a TiC example as test-case and it works fine, what could have been the problem? The band character plot using the default "line switch" of 0.2 works well for TiC but it does not always work well for other structures [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16414.html ]. Have you tried increasing the "line switch" value? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] character plot, crystallography related and min_lapw
Sorry, a mistake in the previous post, but info at link is correct. In other words: Check in case.insp that "line switch" is set to 2 and try increasing the "size of heavier plotting" (much larger than the default value of 0.2 from SRC_templates and/or jsize in section "3.11.5 Bandstructure with band character plotting / full lines" on page 27 of the WIEN2k 18.2 usersguide). Corrected wording below. On 10/10/2018 7:29 PM, Gavin Abo wrote: 1) I tried to plot band character by editing case.insp as explained in the user guide, but band character for the selected orbital is not showing. I run a TiC example as test-case and it works fine, what could have been the problem? The band character plot using the default "size of heavier plotting" of 0.2 works well for TiC but it does not always work well for other structures [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16414.html ]. Have you tried increasing the "size of heavier plotting" value? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] character plot, crystallography related and min_lapw
Dear Gavin, Thank you very much for your suggestion. Yes, I have tried different size of heavier plotting but in vain. What I observed was, the program does not read/recognise my jtype input for my case, because on w2web only atom number and size are printed. However, I can plot the band structure without editing the band character options. Dear Prof Laurence Marks,I am sorry for going back, in my previous mail I used -i 150, but the scf circles terminate at 40 iterations. Why should it stops at 40 while it's suppose to reach 150, because of -i 150? Many thanks for your time. With kind regards. Lawal On Thursday, October 11, 2018, 9:29:38 AM GMT+8, Gavin Abo wrote: 1) I tried to plot band character by editing case.insp as explained in the user guide, but band character for the selected orbital is not showing. I run a TiC example as test-case and it works fine, what could have been the problem? The band character plot using the default "line switch" of 0.2 works well for TiC but it does not always work well for other structures [https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16414.html ]. Have you tried increasing the "line switch" value? ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
