Dear Peter Of course I repeated that calculation few times, every time with a new session name and new directory Still without success. The reason I didn't want to use that higher symmetry was to do relaxation of the atoms (and vacancy) without enforcing symmetry considerations. Best regards, Victor
2016-11-10 16:12 GMT+02:00 Peter Blaha <pbl...@theochem.tuwien.ac.at>: > a) You must not ignore warnings of nn (and of sgroup). > > b) If you do and continue the initialization until it stops, it has > created a wrong case.inst file, and thus this file must be removed > again before you make a new trial (or make a new directory and copy just > the case.struct file. So this explains the first two problems you report. > > c) I do not understand what you did to obtain multiple vacancies. > > I'm trying to introduce a vacancy into a tetragonal lattice (U4Al7Si5; >> original space group : /I4///mmm)/ with 64 atoms. >> >> I did it manually putting only 63 atoms in a P1 space group >> >> when I used 'nn' it gave mean error: >> >> WARNING: Mult not equal. PLEASE CHECK outputnn-file >> >> First I didn't change it (and also didn't change space group into higher >> symmetry, as I planned to relax the atoms) and got an stop 'error ': >> >> error: command /home/refelov/WIEN2k_13/lapw1c lapw1.def failed >> >> with lots of raws: >> >> _nb in zhcgst.F 640 128 >> >> >> I have to mention that I used "complex calculation (no inversion)" >> >> >> >> The next time I used the suggested file made by nn: case.struc_nn as the >> case.struc >> >> Now I had 63 atoms in 23 wykocf positions in primitive space group (P). >> >> sgroup found: 99 (P 4 m m). >> >> I didn't change the space group and got “lstart lstart.def failed” >> >> >> also: >> >> error: U4Al7Si5_Si_vacancy5.inst not consistent with Z >> edit U4Al7Si5_Si_vacancy5.inst and rerun lstart afterwards or change Z >> in StructGen! >> >> >> Now I went back and agreed to change the space group....and I saw that >> more atoms are missing (I only wanted to 1 vacancy!) >> >> Any idea how to proceed? >> >> Victor >> >> >> >> _______________________________________________ >> 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/wi >> e...@zeus.theochem.tuwien.ac.at/index.html >> >> > -- > -------------------------------------------------------------------------- > 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: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php > -------------------------------------------------------------------------- > _______________________________________________ > 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/wi > e...@zeus.theochem.tuwien.ac.at/index.html >
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