[Wien] Internal parameters optimization: ROTDEF error

[Peter Blaha]

Hi,
I took your "original" struct file , did
init_lapw
run_lapw -min

I have no problems. Wien2k does not change symmetry but just optimises 
the positions.

Obviously, your modified struct file does not work and is wrong. But I 
have no idea how it comes ....

Restart with the original struct file (make sure, you set the number of 
symmetry operations to zero, so that a new initialization of the 
symmetry is done and you do not have by chance wrong "precise positions")


----------------------------------------------------------------------
sgregory at live.ru   wrote:

  Dear all,
I am trying to optimize internal parameters (atomic positions) of system 
with 120_I-4c2 space group (alpha phase of MgAgSb). I use "run_lapw 
-min" command (there is same problem with min_lapw), and after first scf 
cycle I get error in lapw0:

  'ROTDEF' - no symmetry operation found.
  'ROTDEF' - for jatom, index 1 2
  'ROTDEF' - atomposition of jatom   0.9640254   0.2959664   0.2210348
  'ROTDEF' - atomposition of index   0.2959664   0.0359746   1.0289652
...

I don't understand why wien2k incorrectly multiplies atoms for positions 
like 16i, and changes the coordinates of atoms located in high symmetry 
positions 8e, 4a, 4b.

Previously, I had no problem optimizing internal parameters for simpler 
structures.

I attached original and modified (after first scf cycle) struct files 
and case.inM file.