[Wien] Symmetry changed during geometry optimization

[EB Lombardi]

Dear Wien users

During geometry opimization, the geometry optimizer seems to change the 
symmetry of the structure. This causes lapw1 to crash with errors such 
as "FORTRAN STOP SECLR4 - Error".

The initial structure and the structure after the first geometry 
optimisation step are attached.

The change in symmetry is easiest to observe with sgroup, or with "x 
symmetry" using the each of the two struct files as input and comparing 
the two *.outputs files. The na_subst_far_2.outputs file contains error 
messages and changes to local rotation matrices such as:

...
LOCAL ROT MATRIX:       NEW                                OLD
           1.0000000 0.0000000 0.0000000      0.0000000-0.7071068-0.7071068
           0.0000000 1.0000000 0.0000000      1.0000000 0.0000000 0.0000000
           0.0000000 0.0000000 1.0000000      0.0000000-0.7071068 0.7071068
lm: 0 0  1 0  1 1 -1 1  2 0  2 1 -2 1  2 2 -2 2  3 0  3 1 -3 1  3 2 -3 
2  3 3 -3 3  4 0  4 1 -4
 1  4 2 -4 2  4 3 -4 3  4 4 -4 4  5 0  5 1 -5 1  5 2 -5 2  5 3 -5 3  5 4 
-5 4  5 5 -5 5  6 0  6
 1 -6 1  6 2 -6 2  6 3 -6 3  6 4 -6 4  6 5 -6 5  6 6 -6 6
 ==============================================
 ---------- ERROR ------------------
  The (multiplicity of this atom)*(number of pointgroup-operations) is NOT
  = (number of spacegroup-operations)
 MULT:           3  ISYM:           1  NSYM           1
 Check your struct file with      sgroup -wien case.struct
 ---------- ERROR ------------------
...


The optimizer used was PORT with Wien2k_05_01, with default  *.inM. The 
geometry optimization command was      min -p -sp -s 1.
The structure corresponds to a 2x2x2 diamond supercell with a C3v impurity.
RKM=5.0; 3x3x3 k-points

Thank you in advance

Regards

Enrico Lombardi

--
Dr E B Lombardi
Physics Department
University of South Africa
P.O. Box 392
0003 UNISA
South Africa
Tel: +27 (0)12 429-8027
Fax: +27 (0)12 429-3643
e-mail: lombaeb at science.unisa.ac.za

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