Re: [Wien] w2web fat band plortting does not work with limited energy range in case.inq
30.03.2023 14:22, Lyudmila Dobysheva via Wien wrote: -1.0 1.0 Emin Emax 2 number of atoms 3 1 0 1 iatom,qsplit,symmetrize,locrot 3 0 1 2 nL, l-values 0 0 1 4 1 0 1 iatom,qsplit,symmetrize,locrot 3 0 1 2 nL, l-values 0 0 1 I'd say that 0 0 1 line (new axis z) should be only once: No, I was wrong, I didn't pay attention to the locrot parameter Best wishes Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Institute of Physics and Technology, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18 (office), lyuka17 (home) E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) ___ 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] w2web fat band plortting does not work with limited energy range in case.inq
26.03.2023 15:52, pluto via Wien wrote: To limit the size of the case.qtl I often limit the energy range and the printed atoms in case.inq. For example, out of many atoms I only use 2 atoms, and I set the -1 to 1 range: -1.0 1.0 Emin Emax 2 number of atoms 3 1 0 1 iatom,qsplit,symmetrize,locrot 3 0 1 2 nL, l-values 0 0 1 4 1 0 1 iatom,qsplit,symmetrize,locrot 3 0 1 2 nL, l-values 0 0 1 I'd say that 0 0 1 line (new axis z) should be only once: -1.0 1.0 Emin Emax 2 number of atoms 3 1 0 1 iatom,qsplit,symmetrize,locrot 3 0 1 2 nL, l-values 4 1 0 1 iatom,qsplit,symmetrize,locrot 3 0 1 2 nL, l-values 0 0 1 Best wishes Lyudmila Dobysheva -- http://ftiudm.ru/content/view/25/103/lang,english/ Institute of Physics and Technology, Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci. 426000 Izhevsk Kirov str. 132 Russia --- Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home) Skype: lyuka18 (office), lyuka17 (home) E-mail: lyuk...@mail.ru (office), lyuk...@gmail.com (home) ___ 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] w2web fat band plortting does not work with limited energy range in case.inq
The qtl and output1 files must "agree". You cannot simply limit the qtl file. If you really want to save space, you would have to limit the energy range in case.in1. Am 26.03.2023 um 13:52 schrieb pluto via Wien: Dear All, To limit the size of the case.qtl I often limit the energy range and the printed atoms in case.inq. For example, out of many atoms I only use 2 atoms, and I set the -1 to 1 range: -1.0 1.0 Emin Emax 2 number of atoms 3 1 0 1 iatom,qsplit,symmetrize,locrot 3 0 1 2 nL, l-values 0 0 1 4 1 0 1 iatom,qsplit,symmetrize,locrot 3 0 1 2 nL, l-values 0 0 1 However, when I do this, and try to plot orbital characters, then spaghetti gives an error: case.outputso created from 4 parallel files SPAGH: Read band energy from case.output1 number of k-points read in case.vector= 153 error reading QTLs (inconsistent qtl-file): band: 1211 k-point: 154 execution continued without fat-bands SPAGH END 0.757u 0.101s 0:00.87 97.7% 0+0k 0+46880io 0pf+0w It seems spaghetti is confused that case.output1 and case.qtl are not consistent. But actually, energies are also written in the case.qtl, so one does not need any other file to plot energies. And I can plot the case.qtl file in Matlab, and everything looks fine (but for quick tests w2web is much quicker and convenient). Is there a setting somewhere to make it work? Best, Lukasz ___ 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 -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at - ___ 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] w2web fat band plortting does not work with limited energy range in case.inq
Dear All, To limit the size of the case.qtl I often limit the energy range and the printed atoms in case.inq. For example, out of many atoms I only use 2 atoms, and I set the -1 to 1 range: -1.0 1.0 Emin Emax 2 number of atoms 3 1 0 1 iatom,qsplit,symmetrize,locrot 3 0 1 2 nL, l-values 0 0 1 4 1 0 1 iatom,qsplit,symmetrize,locrot 3 0 1 2 nL, l-values 0 0 1 However, when I do this, and try to plot orbital characters, then spaghetti gives an error: case.outputso created from 4 parallel files SPAGH: Read band energy from case.output1 number of k-points read in case.vector= 153 error reading QTLs (inconsistent qtl-file): band:1211 k-point: 154 execution continued without fat-bands SPAGH END 0.757u 0.101s 0:00.87 97.7% 0+0k 0+46880io 0pf+0w It seems spaghetti is confused that case.output1 and case.qtl are not consistent. But actually, energies are also written in the case.qtl, so one does not need any other file to plot energies. And I can plot the case.qtl file in Matlab, and everything looks fine (but for quick tests w2web is much quicker and convenient). Is there a setting somewhere to make it work? Best, Lukasz ___ 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
