Re: [Wien] Error In lapw2 while doing AFM calculation
29.08.2021 19:51, 413119...@nitt.edu wrote: > I am workimg on a system and while running afm calculation i got an error in lapw2 . > STOP L2main - QTL-B Error. > This is the error shown in STDOUT file > > 'LAPW2' - can't open unit: 18 > 'LAPW2' -filename: NaYbO1.vsp > 'LAPW2' - status: old form: formatted For me looks strange that lapw2 in afm calculation says about NaYbO1.vsp file, it is to work with vspup and vspdn files. It looks like the command "x lapw2" was put instead of "x lapw2 -up" (?) QTL-B is another error and I cannot see if the errors are linked. > This error meaasge is shown in lapw.error > 'l2main' - QTL-B.GT.15., Ghostbands, check scf files > This error message in uplapw2.error. 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] Error In lapw2 while doing AFM calculation
The .vsp from a non-spin polarized calculation (run_lapw) doesn't seem right. It probably should be reading .vspup (or .vspdn) based on uplapw2.error for a spin polarized calculation. As described at [1], mixing those can cause issues. You might try moving all files from the NaYbO1 directory except for NaYbO1.struct, initialize (init_lapw), and then run the calculation again (runsp_lapw). If you are still getting the Ghostband error, you would have to look into why whether that be due to an issue with the setup struct file or something else [2-4]. [1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18853.html [2] WIEN2k 21.1 userguide page 254 section "12.1 Ghost bands": http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf [3] http://www.wien2k.at/reg_user/faq/qtlb.html [4] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13577.html On 8/29/2021 9:51 AM, 413119...@nitt.edu wrote: Respected Sir, I am using Wien2k19.2 in my workstation .I am workimg on a system and while running afm calculation i got an error in lapw2 . STOP L2main - QTL-B Error. This is the error shown in STDOUT file 'LAPW2' - can't open unit: 18 'LAPW2' - filename: NaYbO1.vsp 'LAPW2' - status: old form: formatted This error meaasge is shown in lapw.error 'l2main' - QTL-B.GT.15., Ghostbands, check scf files This error message in uplapw2.error. Can help me to Solve This? with Regards Narayanan Namboodiri p ___ 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] Error In lapw2 while doing AFM calculation
Respected Sir, I am using Wien2k19.2 in my workstation .I am workimg on a system and while running afm calculation i got an error in lapw2 . STOP L2main - QTL-B Error. This is the error shown in STDOUT file 'LAPW2' - can't open unit: 18 'LAPW2' -filename: NaYbO1.vsp 'LAPW2' - status: old form: formatted This error meaasge is shown in lapw.error 'l2main' - QTL-B.GT.15., Ghostbands, check scf files This error message in uplapw2.error. Can help me to Solve This? with Regards Narayanan Namboodiri p ___ 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
