a) If one want to have some low symmetry (eg. P1) you should "label" the atoms. This means, in your supercell, call the atoms like
"U 1" or
"Si1", .... (any number in 3rd place will make this atom nonequivalent to non-labeled atoms (or to other labelled atoms).
So just label enough atoms until you get P1.

b) Is your error always coming with this message:

         _nb in zhcgst.F 640 128
???
Are you using a very old wien2k-version ??? I could see that such problems were fixed in Version 12
(see http://www.wien2k.at/reg_user/updates/)

and I guess in versions 12 and 13 this message was still printed (but without giving an error), while in 14 the print was removed.

PS: I expect that we will release a new wien2k version in the next few weeks ....

Am 13.11.2016 um 16:06 schrieb Viktor Zano:
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
<mailto: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



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