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/wien@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/wien@zeus.theochem.tuwien.ac.at/index.html
