Dear Prof. Gavin Abo Thanks a lot for your kindness. I will install wien2k_19.1 soon. Kind regards Sincerely yours Tarek Hammad.
Get BlueMail for Android<http://www.bluemail.me/r?b=15997> On Sep 6, 2020, at 8:52 PM, Gavin Abo <gs...@crimson.ua.edu<mailto:gs...@crimson.ua.edu>> wrote: Also, consider using the latest WIEN2k version (19.2) because many spin orbit (SO) bugs can be seen to have been fixed since the 14.2 version that you are using: http://susi.theochem.tuwien.ac.at/reg_user/updates/ The WIEN2k 19.2 version also has a user friendly init_so_lapw script that can be ran to automatically generate the case.inso making it less error prone then manually editing the case.inso by hand. There is a bug fix [1] (or init_so_lapw.patch [2]) needed for WIEN2k 19.2 that fixes cases WITH inversion symmetry when for when init_so_lapw is ran several times. [1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18801.html [2] https://github.com/gsabo/WIEN2k-Patches/tree/master/19.1 On 9/5/2020 11:28 AM, Laurence Marks wrote: 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<http://www.numis.northwestern.edu> On Sat, Sep 5, 2020, 12:23 Peter Blaha < pbl...@theochem.tuwien.ac.at<mailto: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<mailto:pbl...@theochem.tuwien.ac.at>> An: wien@zeus.theochem.tuwien.ac.at<mailto: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<mailto: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<mailto: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$
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