Re: [Wien] Reg: Supercell calculation
If I understood your question correctly then here is a suggestion. start with P, B or F according to it's symmetry and make each atom as inequivalent atoms. Suppose you have two Fe atoms in your supercell, present the two Fe as inequivalent atoms by writing Fe 1, Fe 2. In that case it can not lower the symmetry. Regards > Dear wien2k users and developers, > > I am working on Heusler alloys, i am trying to > create > the supercell then dope with some element. I created 2x2x2 supercell, then > it is lowering the symmetry and changing the space group (giving the > lattice type P, B..). Is it possible to be in that spacegroup and create > supercell??. > > When we will create the supercell it changes the symmetry, so my doubt > is how to compare the original structure with the supercell structure > where the spacegroup is different. > Thanking you > ___ > 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] ‘lapw2 -so’ hangs
Hi, Regarding my original problem, it has disappeared upon another “lapw0; lapw1; lapwso” cycle, only this time I first did a ‘clean’. I guess something must have been left in an inconsistent state from previous calculations in that directory, and ‘clean’ removed the offending file. Elias ___ 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] band in Hybrid functunal sumhfpara'
Dear Prof. Blaha I'm calculating the band structure by hybrid functional B3LYP. for polting band structure as discussed on page 53 of UG, we should run "run_bandplothf_lapw -p" which will takes about two weeks for a structure with 2 atoms. I see, lapw1 -band -p hf -band -p sumhfpara -band -d my question is: why 'sumhfpara' can not run on parallel? Best Regards Ali ___ 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] Reg: Supercell calculation
Dear wien2k users and developers, I am working on Heusler alloys, i am trying to create the supercell then dope with some element. I created 2x2x2 supercell, then it is lowering the symmetry and changing the space group (giving the lattice type P, B..). Is it possible to be in that spacegroup and create supercell??. When we will create the supercell it changes the symmetry, so my doubt is how to compare the original structure with the supercell structure where the spacegroup is different. Thanking you ___ 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] (no subject)
12.11.2013 18:04, kalsoom Khan wrote: i am doing the SCF for the BaAlSiH compound but when they ask from me the K-points, so when i give the K-points this give me this error -> continue with dstart or execute kgen again or exit (c/e/x) kgen has executed, it is dstart which has a problem: > dstart -c (15:00:39) forrtl: severe (24): end-of-file during read, unit 81, file /data/new/azam/BaAlSiH/BaAlSiH.rsp It cannot work with the file case.rsp which had to be prepared by lstart program. So, search in the earlier stage: lstart should have been executed just before kgen program. Check the case.outputst file and the files that should be generated: case.rsp, case.rspup, and case.rspdn Best wishes Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA -- Tel.:7(3412) 442118 (home), 218988(office), 722529(Fax) E-mail: l...@ftiudm.ru lyuk...@mail.ru (office) lyuk...@gmail.com (home) Skype: lyuka17 (home), lyuka18 (office) http://fti.udm.ru/content/view/25/103/lang,english/ -- ___ 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] (no subject)
Dear All please help me, i am doing the SCF for the BaAlSiH compound but when they ask from me the K-points, so when i give the K-points this give me this error 0.161u 0.010s 0:07.86 2.1% 0+0k 0+0io 0pf+0w -> continue with kgen or edit the BaAlSiH.inst file and rerun lstart (c/e) c -> in BaAlSiH.in1_st select RKmax ( usually 5.0 - 9.0 ) -> in BaAlSiH.in2_st select LM's, GMAX and Fermi-Energy method > inputfiles prepared (15:00:32) > inputfiles for lapw1c/2c prepared, no inversion present (15:00:32) > kgen (15:00:32) 6 symmetry operations without inversion inversion added (non-spinpolarized non-so calculation) NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G) 200 length of reciprocal lattice vectors: 0.891 0.891 0.638 6.535 6.535 4.683 24 k-points generated, ndiv= 6 6 4 KGEN ENDS 0.003u 0.002s 0:03.65 0.0% 0+0k 0+0io 0pf+0w -> check in BaAlSiH.klist number of generated K-points -> continue with dstart or execute kgen again or exit (c/e/x) c > dstart -c (15:00:39) forrtl: severe (24): end-of-file during read, unit >81, file /data/new/azam/BaAlSiH/BaAlSiH.rsp Image PC Routine Line Source dstart 004C179D Unknown Unknown Unknown dstart 004C02A5 Unknown Unknown Unknown dstart 00466650 Unknown Unknown Unknown dstart 0042ED3A Unknown Unknown Unknown dstart 0042E530 Unknown Unknown Unknown dstart 0044322C Unknown Unknown Unknown dstart 0040F57B init_ 96 init.f dstart 0040E26D MAIN__ 9 dstart.f dstart 004035AC Unknown Unknown Unknown libc.so.6 0032F561D994 Unknown Unknown Unknown dstart 004034B9 Unknown Unknown Unknown 0.002u 0.000s 0:00.01 0.0% 0+0k 0+0io 2pf+0w error: command /home/azam1/WIEN2k111-lopw/dstart dstart.def failed stop error [azam1@hpc BaAlSiH]$ with regards sikander ___ 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
