[Wien] vacancy

[Peter Blaha]

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 <pblaha at theochem.tuwien.ac.at
> <mailto:pblaha at 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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>     Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
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