Dear Wien2k users

I'm using Wien2k code and I have some questions

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

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”


error: U4Al7Si5_Si_vacancy5.inst not consistent with Z
edit U4Al7Si5_Si_vacancy5.inst and rerun lstart afterwards or change Z in

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?

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