Re: [Wien] Mysterious errors parallel jobs
This is not an error, it was done in such a way just for simplicity: when the task starts it makes the file.error with such words, and it is to be changed only when (if) the task completes successfully. Best wishes, Lyudmila Dobysheva -- 13 may 2024г., 22:24 +04:00 from Straus, Daniel B dstr...@tulane.edu: >The jobs seem to be running okay, but there are nondescript messages in the >.error files I am trying to figure out. >For instance, when running a 4 node job with parallel LAPW0, as soon as the >job starts, lapw0.error shows “Error in LAPW0”, but the job keeps running, and >when LAPW0 completes, lapw0.error is blank. Similarly, as soon as LAPW1 >starts, uplapw1_1.error shows “Error in LAPW1” (but uplapw1_2, _3, and _4 are blank), and uplapw1.error shows “** Error in Parallel LAPW1”. However, the job steps keep running, and I cannot find any more descriptive error messages. Stdout shows no printed error messages—for LAPW0, the only message printed to stdout is LAPW0 END. >Daniel Straus > >Assistant Professor > >Department of Chemistry > >Tulane University > >5088 Percival Stern Hall > >6400 Freret Street > >New Orleans, LA 70118 > >(504) 862-3585 > >http://straus.tulane.edu/ > > > > > > > > >___ >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] error in 2X2X2 supercel MgO following guide
02.05.2024 16:21, 夏宇阳 wrote: When i follow the latest guide to make a supercell for MgO, an error came out. i mark the first Mg as Mg1.And then i face an error when i do x nn. Fortran runtime error: Bad value during integer read ... How can i fix it? You do not give details: you pressed x nn and what did you do next? What struct file do you use? What error you received? 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 exercise 6(MgO surface slab)
As far as I understood the problem occurs in a simple scf calculation with simple Si - it doesn't work with LDA option and works with PBE? Then it's better to send us the input files and the sequence of action so that we could repeat the problem. And describe the whole problem in details, error files, dayfile, and so forth. Best wishes, Lyudmila Dobysheva 23.04.2024 14:31, 夏宇阳 : PBE has no problem. The version is 23.2. The compiler are gfortran and OpenBLAS 发件人: "Peter Blaha" Try PBE instead of LDA. Which version are you using ? Which compiler ? Am 23.04.2024 um 11:35 schrieb 夏宇阳: It doesnt work with Si. Same error came out. 发件人: "Rubel, Oleg" 主题: Re: [Wien] error in exercise 6(MgO surface slab) I see that the error occurs in the SCF cycle _before_ Wannier-related commands are called. This means that you cannot run GaAs with XC=LDA. You can test if Si runs with LDA (using identical initialization parameters). -- 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] 回复： Question in optimizing the position of a ferromagnetic material
28.03.2024 11:13, harri...@sjtu.edu.cn wrote: In addition, scf will stop at cycle 40.In this case,what should i do. If you make runsp_lapw -h or run_lapw -h this outputs all the available parameters and defaults, in particular -i NUMBER -> max. NUMBER (40) of iterations So, you are to make -i 100 or how-many-you-want after run_lapw. > you mean i need to have a lower accuracy in minization? Yes, he does. 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] Graphene + M
08.03.2024 21:26, delamora wrote: I am trying to add atoms on top of graphene. Since it is a weak bond I need to use Non Local Van der Waals functional so I add Grafeno-M.innlvdw and run nohup run -p -nlvdw -NI & and then nohup run -p -nlvdw -NI -min -fc 1 & What happens is that the forces start to increase, so I run nohup run -p -nlvdw -NI & and when I run nohup run -p -nlvdw -NI -min -fc 1 & the forces are small again, but they increase again, and so on. It's not quite clear: forces start to increase and move the atom further from the atomic plain of carbon? What happens next? There should be a minimum force in the center between the planes and the second=third place close to the plane. Or the atom tends to enter the carbon plane? What is distance between the planes? Where is the starting position of the added atom? I'd start from usual calculation, without nlvdw. And then repeat with nlvdw. 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] lapw1.def failed
16.12.2023 10:37, shamik chakrabarti wrote: At the 7th cycle I got the following error; stop error error: command /home/akt/Desktop/Shamik_Installation/Wien2k/lapw1c lapw1.def failed > lapw1 -c (02:25:39) 737.008u 71.143s 5:39.69 237.9% 0+0k 1064+165016io 8pf+0w > lapw0 (02:24:23) 176.006u 3.565s 1:16.19 235.6% 0+0k 4264+103984io 22pf+0w In error file it is written as "Error in LAPW1" Failed here not lapw1.def, but command lapw1c with a standard argument lapw1.def You gave too little information. There should be some info, maybe in case.dayfile, or .output1, :log Is it in parallel mode or not? Try to repeat in terminal the command x lapw1 -c sometimes its output is more informative. What are other settings? case.in* files? Check what happened in the first six iterations and compare the outputs with those in the 7th. Was computer well at that time? maybe some accident problem occurred? Does the stop repeat at the same place? and so long, and so forth... 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] WIEN2k-3233
29.11.2023 00:46, Safae Benyoussef wrote: the technicians of the supercomputer asked me to ask you the question if I could install the code on my user account only. I'd say that you _must_ install only on your account so that the code is not available to everyone. 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] WIEN2k-3233
28.11.2023 18:30, Safae Benyoussef wrote: I would like to inform you that I am trying to install the code in my account on a supercomputer. I would greatly appreciate your guidance. Dear Safae, Usually if you follow the guidance in the manual it is done without problems. When a problem appear you are to describe it here, in the list, and we will help. Also, ask for help your system administrator which knows exactly features of your computer and which packages are already installed, and how to do if otherwise. 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 Fermi
02.10.2023 09:49, shamik chakrabarti wrote: at the 4th iteration it shows an error as below; " 'FERMI' - INTEGRATION FAILED.STOP IN DOS 'FERMI' - RESULT OF INTEGRATION: 447.0; SHOULD BE: 448.0 Program couldn't find one electron that maybe has too high energy. Maybe you have some unusual system, or some error, wrong lattice parameter, ghostbands? Or you calculate excited state and has removed one electron from case.in2, case.inm? Without details it hard to say. Best regards 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
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] confusion regarding band structure of Graphene
29.12.2022 17:02, shamik chakrabarti wrote: I have simulated a structure of Graphene monolayer with primitive cell. I am getting DOS & voltage accurately. However, while plotting band structure I am facing a problem. In hexagonal Graphene the band structure can be obtained with Gamma-M-K-Gamma, where K is the dirac point. However, in my primitive cell I am getting a Brillouin Zone of reciprocal lattice & not able to detect the Dirac point. I am not very good with it, but I'd say you can make your own klist file for the band structure. I'd take two files - for the hexagonal with Gamma-M-K-Gamma and for the primitive cell, and make the combined one, add the GMKG direction, maybe with some necessary factor. Best wishes and Happy New Year to all! 2020: where is my mask? 2021: where is my QR code? 2022: where are my diapers? Faster! 2023: let it be better! 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 parabolfit_lapw for 4D optimization of monoclinic structure
22.11.2022 11:35, ma.azadparvar wrote: The command << parabolfit_lapw -t 4 -f case -g >> is correct and generates case.ene and case.latparam. Unfortunately, I have faced another error: opt_bZn2V2O7_0.7GPa.ene and opt_bZn2V2O7_0.7GPa.latparam generated Enter dimension of fit (number of variable lattice parameters, 1-6): 4 fitcase 15 parameter forrtl: severe (59): list-directed I/O syntax error, unit 10, file /home/path/opt_bZn2V2O7_0.7GPa/opt_bZn2V2O7_0.7GPa.ene ... error: command /home/path/wien2k/eosfit6 eosfit6.def failed I have checked case.ene and case.scf files related to the pointed line (67) but I could not find any bad numbers or any errors. It's better that you send us the whole info at once. Send exactly the command you put and the output of the program to terminal and the files that it created. Send the files .ene and .latparam Try the same in directory with a simpler and shorter name, sometimes I had errors when the names of files were too long, or with some unusual symbols (for example your files have two points in the name...). I prefer making parabolfit without keys and answering the questions. 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
[Wien] strange behavior of QTL's
Dear all, I calculate systems with f-electrons, and have noticed some strange convergence during the cycles (not once and not in one system). In the first, second, forth iterations the filling of the f-bands is rather reasonable, but what happens in the 3,5,6 ites with the down charge? 1ite :QTL034: 1.0233 2.8713 0.2151 6.9471. :QTL034: 1.0176 2.8442 0.1827 0.0900. 2ite :QTL034: 1.0242 2.8740 0.2214 6.9507. :QTL034: 1.0182 2.8467 0.1878 0.0990. 3ite :QTL034: 1.0359 2.9067 0.3241 6.9840. :QTL034: 1.0293 2.8831 0.2661 6.9510. 4ite :QTL034: 1.0251 2.8773 0.2304 6.9555. :QTL034: 1.0194 2.8503 0.1944 0.1155. 5ite :QTL034: 1.0320 2.8969 0.2838 6.9750. :QTL034: 1.0257 2.8716 0.2367 6.2775. 6ite :QTL034: 1.0320 2.8965 0.2829 6.9747. :QTL034: 1.0257 2.8710 0.2360 6.1812. :DIS ( 1.5148058 for atom 34 spin 2) 0.4262988 :DIS ( 1.4717688 for atom 34 spin 2) 0.4068688 :DIS (10.3075097 for atom 34 spin 2) 0.3936483 :DIS ( 1.4038974 for atom 34 spin 2) 0.3839130 :DIS ( 8.9221003 for atom 34 spin 2) 0.3558997 :DIS ( 8.7445558 for atom 34 spin 2) 0.3531774 This worsens the whole convergence, IMHO. Is this behaviour normal? Finally, the systems usually converge, with normal results, and there is no such jumps closer to the end of the cycle. This strangeness is only at first iterations, and does not affects the final results. Best regards, 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] problems with parallel version of run_bandplothf_lapw
08.06.2022 15:16, Mikhail Nestoklon via Wien wrote: 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. P.S. The file is in attachment. Looks fine to me Yes, it's good. Среда, 8 июня 2022, 13:42 +03:00 от Lyudmila Dobysheva via Wien : 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. 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 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? -- 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] problems with parallel version of run_bandplothf_lapw
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
Re: [Wien] Error while calculating elastic constant using IRelast
02.06.2022 20:21, 413119...@nitt.edu wrote: When i tried to calculte elastic constant using IRelast i was getting error as mentioned below.I dont know why the path of WIEN@k library is shown while executing calljob_lapw.so i kindly request you to look into this and help me to solve this error. ... next is setrmt specify nn-bondlength factor: (usually=2) [and optionally dlimit, ... /home/cmtl/Documents/WIEN2k_19.2/SRC_IRelast/script-elastic/x: Command not found. I did not work with this IRelast, so can only write general words that there should be the settings in the package. As a temporary, maybe making /SRC_IRelast/script-elastic/x and linking it to /WIEN2k_19.2/x will help. 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] local coordinate of Spin
22.05.2022 19:53, Ruoshi Jiang wrote: When we calculate the spin-orbit coupling case, we choose the local Sz to be parallel to the direction of the chosen magnetization direction(in case.inso). But what about the Sx, and Sy direction? What is the local coordinate of the spin? It seems different with the local coordinate of the space. You are to give in the inso the direction of magnetic moment, that is vector (Sx, Sy, Sz) 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] Ghost Band error
21.05.2022 09:46, shamik chakrabarti wrote: I have obtained converged structure (Volume vs. E) of LiCoSbO6 by using spin polarization only for Co. However, while doing a,b,c, Gamma variation for monoclinic lattice I have again encountered Ghost Band error. In this case I have found that keeping the spin polarization for every atoms keep the simulation going without any error. Please suggest am I doing something wrong? The idea to take magnetic Co and nonmagnetic other atoms allows to start calculation from another initial point, and thus to avoid the Ghost Band error if it is occasional. But the final solution in most cases is unique, and the program will find it. So you do not use "spin polarization only for Co" or keep "the spin polarization for every atoms": when you make SP calculation all atoms are spin-polarized. You can see this in the SCF file (:MMI001-:MMI005 - they do not depend on which atoms were magnetic in the inst file). In some systems there exist few magnetic solutions, and you should consider this possibility. Just playing with the file inst will give these different states. So, if your system has certainly only one magnetic solution, the result does not depend on the inst file. 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
