Re: [Wien] The number of bands is less than what I want
An additional comment: You might consider upgrading from 13.1 to the latest WIEN2k version (17.1) because of the dynamical Emax in case.in1(c) [1]. [1] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14937.html [2] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03255.html [3] http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg03257.html On 7/15/2017 7:26 AM, Xavier Rocquefelte wrote: Dear Bingrui Peng What are the eigenvalues and how many bands do you have in the valence states. When you did "x lapw1 -band" what was the energy range of your calculation. Look at the case.output1 file, it contains the eigenvalues for each k-points. You will then see the number of bands and energy range. Cheers Xavier Le 15/07/2017 à 12:57, Peng Bingrui a écrit : Dear wien2k community I'm running WIEN2K of 13 version on Linux system. My case.insp is like this: --- ### Figure configuration 5.0 3.0 # paper offset of plot 10.0 15.0 # xsize,ysize [cm] 1.0 4# major ticks, minor ticks 1.0 1# character height, font switch 1.1 24 # line width, line switch, color switch ### Data configuration -14.0 28.0 2 # energy range, energy switch (1:Ry, 2:eV) 1 0.6847884066# Fermi switch, Fermi-level (in Ry units) 1 99 # number of bands for heavier plotting 1,1 0 11.0# jatom, jtype, size of heavier plotting --- I want to get 99 bands plotted, but there are only 80 bands shown when I open case.bands.agr. And note that although I set the energy range to be (-14.0, 28.0) , the highest band, is below 12.0 eV, which is much lower than 28.0 eV. What should I do to get more bands ? Thank you very much for your attention. Sincerely yours, Bingrui Peng from the Department of Physics, Nanjing University, China ___ 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 number of bands is less than what I want
Dear Bingrui Peng What are the eigenvalues and how many bands do you have in the valence states. When you did "x lapw1 -band" what was the energy range of your calculation. Look at the case.output1 file, it contains the eigenvalues for each k-points. You will then see the number of bands and energy range. Cheers Xavier Le 15/07/2017 à 12:57, Peng Bingrui a écrit : Dear wien2k community I'm running WIEN2K of 13 version on Linux system. My case.insp is like this: --- ### Figure configuration 5.0 3.0 # paper offset of plot 10.0 15.0 # xsize,ysize [cm] 1.0 4# major ticks, minor ticks 1.0 1# character height, font switch 1.1 24 # line width, line switch, color switch ### Data configuration -14.0 28.0 2 # energy range, energy switch (1:Ry, 2:eV) 1 0.6847884066# Fermi switch, Fermi-level (in Ry units) 1 99 # number of bands for heavier plotting 1,1 0 11.0# jatom, jtype, size of heavier plotting --- I want to get 99 bands plotted, but there are only 80 bands shown when I open case.bands.agr. And note that although I set the energy range to be (-14.0, 28.0) , the highest band, is below 12.0 eV, which is much lower than 28.0 eV. What should I do to get more bands ? Thank you very much for your attention. Sincerely yours, Bingrui Peng from the Department of Physics, Nanjing University, China ___ 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] The number of bands is less than what I want
Dear wien2k community I'm running WIEN2K of 13 version on Linux system. My case.insp is like this: --- ### Figure configuration 5.0 3.0 # paper offset of plot 10.0 15.0 # xsize,ysize [cm] 1.0 4# major ticks, minor ticks 1.0 1# character height, font switch 1.1 24 # line width, line switch, color switch ### Data configuration -14.0 28.0 2 # energy range, energy switch (1:Ry, 2:eV) 1 0.6847884066# Fermi switch, Fermi-level (in Ry units) 1 99 # number of bands for heavier plotting 1,1 0 11.0# jatom, jtype, size of heavier plotting --- I want to get 99 bands plotted, but there are only 80 bands shown when I open case.bands.agr. And note that although I set the energy range to be (-14.0, 28.0) , the highest band, is below 12.0 eV, which is much lower than 28.0 eV. What should I do to get more bands ? Thank you very much for your attention. Sincerely yours, Bingrui Peng from the Department of Physics, Nanjing University, China ___ 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
