[Wien] Symmetry changed during geometry optimization

[L. D. Marks]

There are some issues with forces in hexagonal space groups which were
fixed in 05.1 and there should have been a fix in mini as well (it should
be there, although it's not listed on the web page). If I run your first
file through init_lapw it transforms the cell to R3m. I suggest that you
update mixer & mini to 05.2, use the Wien default cell then let us know if
the problem persists (it might, probably won't).

On Thu, 17 Mar 2005, EB Lombardi wrote:

> 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
>
>

-----------------------------------------------
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60201, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L - marks @ northwestern . edu
http://www.numis.northwestern.edu
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