Does 001 (no spaces) work - I thought it should be 0 0 1 _____ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu
On Sat, Sep 5, 2020, 12:23 Peter Blaha <pbl...@theochem.tuwien.ac.at> wrote: > Your TiC.inso file has 2 errors: > > WFFIL > 4 0 0 llmax,ipr,kpot > -10 1.5 Emin, Emax > 001 h,k,l (direction of magnetization) > 2 number of atoms with RLO > 1 -2.58 0.002 CONT atom-number, E-param for RLO > 2 0.30 0.000 CONT atom-number, E-param for RLO > 0 0 number of atoms without SO, atomnumbers > > The line for the RLO of the second atom is missing a blank and should read: > 2 0.30 0.000 CONT atom-number, E-param for RLO > > In addition: It does not make sense to add a RLO for C-p states. > C is a very light element, has no semicore states and the C-2p valence > states are not really "relativistic". > I've never tried it, but it may even lead to a crash. > > > -------- Weitergeleitete Nachricht -------- > Betreff: Re: [Wien] unexpected error in SOC calculations for non > spin-polarized case > Datum: Sat, 5 Sep 2020 19:06:40 +0200 > Von: Peter Blaha <pbl...@theochem.tuwien.ac.at> > An: wien@zeus.theochem.tuwien.ac.at > > The error is exactly what it tells you: > > The file /home/tarek/TiC/TiC.inso is not correct. > > We cannot know what the error is without looking into the file. > > Am 05.09.2020 um 18:46 schrieb tarek: > > Dear Wien2k useres / team > > > > I ran scf calculations for non spin-polarized case using wien2k_14.2 > > under linux. > > > > I followed exactly the steps predicted on youtube for Prof. Oleg Rubel > > but for unclear reason the scf with -so switch were crushed!!!! and > > > > give me this message: > > > > /usr/local/mpich-1.2.7/bin/mpichversion/hup: Not a directory. > > LAPW0 END > > LAPW1 END > > forrtl: severe (59): list-directed I/O syntax error, unit 5, file > > /home/tarek/TiC/TiC.inso > > Image PC Routine Line Source > > lapwso 0000000000454FE8 Unknown Unknown Unknown > > lapwso 0000000000479641 Unknown Unknown Unknown > > lapwso 000000000041E9C1 init_ 75 init.F > > lapwso 0000000000424392 MAIN__ 185 lapwso.F > > lapwso 0000000000403CDE Unknown Unknown Unknown > > libc.so.6 00002B5857A82F45 Unknown Unknown Unknown > > lapwso 0000000000403BE9 Unknown Unknown Unknown > > > > > stop error > > I have tried to solve this problem by all means but no way. > > > > Would you please help me. > > > > Thanks in advance > > > > Yours sincerely > > > > Tarek Hammad. > > > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!H6LmVW-IIHXTHqdY_AP7C-DYz_0u9vsH6WND8gBj_Mj5h1WfBf_9Y1cGLHILHJI36Sx23A$ > > SEARCH the MAILING-LIST at: > > > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!H6LmVW-IIHXTHqdY_AP7C-DYz_0u9vsH6WND8gBj_Mj5h1WfBf_9Y1cGLHILHJLe85OsRA$ > > -- > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WIEN2k: > https://urldefense.com/v3/__http://www.wien2k.at__;!!Dq0X2DkFhyF93HkjWTBQKhk!H6LmVW-IIHXTHqdY_AP7C-DYz_0u9vsH6WND8gBj_Mj5h1WfBf_9Y1cGLHILHJIXrDHrKQ$ > WWW: > > https://urldefense.com/v3/__http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------__;!!Dq0X2DkFhyF93HkjWTBQKhk!H6LmVW-IIHXTHqdY_AP7C-DYz_0u9vsH6WND8gBj_Mj5h1WfBf_9Y1cGLHILHJKUchXoew$ > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!H6LmVW-IIHXTHqdY_AP7C-DYz_0u9vsH6WND8gBj_Mj5h1WfBf_9Y1cGLHILHJI36Sx23A$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!H6LmVW-IIHXTHqdY_AP7C-DYz_0u9vsH6WND8gBj_Mj5h1WfBf_9Y1cGLHILHJLe85OsRA$ >
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