For klist_band I used xcrysden and chose the special points. What can be wrong with this file? Note that the problem occurs only after lapwso stage. Sincerely Mikhail P.S. The file is in attachment. Looks fine to me. >Среда, 8 июня 2022, 13:42 +03:00 от Lyudmila Dobysheva via Wien ><wien@zeus.theochem.tuwien.ac.at>: > >07.06.2022 19:11, Mikhail Nestoklon via Wien wrote: >> After lapw cycle (run_lapw -p -so -hf -redklist) I save the calculations >> and run ‘run_bandplothf_lapw -p -redklist -so’. >> I expect the energies to be in case.energyhfso file, but this file is >> corrupted. >> For my calculations, the klist_band has ~200 k points and it is split in 4 >> files with ~50 k points each. The resulting case.energyhfso_1, >> case.energyhfso_2, case.energyhfso_3, case.energyhfso_4 >> files contain the same k points which may be found in klist_band_? >> files, but the case.energyhfso file contains only first 29 k points from >> each of them. In addition, they have the same enumeration as >> in klist_band_? files and not in case.klist_band (i.e., after 29th k it >> is 1st again and so on). With case.energyhf the numbering of k points is >> correct: it is consistent with the main case.klist_band file. >> Is there something wrong with run_bandplothf_lapw or I am misusing it? > >I remember that similar strange things happened when the stage "Create >case.klist band" had been conducted in a wrong way. >How did you make it? Number of k-points is suspicious. > >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
PbSe_YSPBE0.klist_band
Description: Binary data
_______________________________________________ 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
