[Wien] vacancy

[Peter Blaha]

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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-- 
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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
WWW:   http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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