[Wien] incorrect determination of multiplicity by nn

[Peter Blaha]

Thanks for the report.

I can verify the problem.

A quick, yet inconvenient solution is to run nn with a specific limit for dstmax:

x nn
2 1.d-5 40

By default nn selects a dstmax of about 35, which is a bit too small in this case.

There is a constant fight of "save execution" vs. "fast calculation time"
(nn can get quite slow for cells with a few hundred atoms) and when reducing the
parameters it happens sometimes.

I'll reconsider small changes of the defaults.

Am 25.03.2015 um 21:40 schrieb mazin:
> Good time of the day,
>
> I am having a strange problem with the nn module. I have a struct file, listed below, which was actually generated by WIEN2k some time ago. Previously determined symmetry
> group was #22. I verified that it is correct by reading the struct file into VESTA and exporting it to a third-party symmetry-determining code. Yet when I now try to
> initialize the calculations, the nn module incorrectly reports that all atoms are inequivalent. This seems to be a bug, because the shell structure for, say, atoms #2 and 3
> is exactly the same, as printed out in .outputnn, but the pogram decides that they are nonequivalent. Anybody know any workaround for this problem? Thanks!
>
> Title
> F   LATTICE,NONEQUIV.ATOMS:  8 22 F222
>               RELA
>   10.593237 24.606400 31.779711 90.000000 90.000000 90.000000
> ATOM   1: X=0.00000000 Y=0.00000000 Z=0.00000000
>            MULT= 1          ISPLIT= 8
> Ba1        NPT=  781  R0=0.00002000 RMT=    2.5000   Z: 56.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
> ATOM   2: X=0.50000000 Y=0.00000000 Z=0.16666667
>            MULT= 2          ISPLIT= 8
>         2: X=0.50000000 Y=0.00000000 Z=0.83333333
> Ba2        NPT=  781  R0=0.00002000 RMT=    2.5000   Z: 56.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
> ATOM   3: X=0.25000000 Y=0.25000000 Z=0.25000000
>            MULT= 1          ISPLIT= 8
> Fe1        NPT=  781  R0=0.00002000 RMT=    2.2700   Z: 26.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
> ATOM   4: X=0.25000000 Y=0.25000000 Z=0.08333333
>            MULT= 2          ISPLIT= 8
>         4: X=0.75000000 Y=0.25000000 Z=0.91666667
> Fe2        NPT=  781  R0=0.00002000 RMT=    2.2700   Z: 26.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
> ATOM   5: X=0.75000000 Y=0.25000000 Z=0.25000000
>            MULT= 1          ISPLIT= 8
> Fe3        NPT=  781  R0=0.00002000 RMT=    2.2700   Z: 26.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
> ATOM   6: X=0.75000000 Y=0.25000000 Z=0.08333333
>            MULT= 2          ISPLIT= 8
>         6: X=0.25000000 Y=0.25000000 Z=0.91666667
> Fe4        NPT=  781  R0=0.00002000 RMT=    2.2700   Z: 26.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
> ATOM   7: X=0.50000000 Y=0.14550000 Z=0.00000000
>            MULT= 2          ISPLIT= 8
>         7: X=0.50000000 Y=0.85450000 Z=0.00000000
> As1        NPT=  781  R0=0.00002000 RMT=    2.0200   Z: 33.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
> ATOM   8: X=0.00000000 Y=0.14550000 Z=0.16666667
>            MULT= 4          ISPLIT= 8
>         8: X=0.00000000 Y=0.85450000 Z=0.16666667
>         8: X=0.00000000 Y=0.14550000 Z=0.83333333
>         8: X=0.00000000 Y=0.85450000 Z=0.83333333
> As2        NPT=  781  R0=0.00002000 RMT=    2.0200   Z: 33.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                       0.0000000 1.0000000 0.0000000
>                       0.0000000 0.0000000 1.0000000
>     4      NUMBER OF SYMMETRY OPERATIONS
>   1 0 0 0.00000000
>   0 1 0 0.00000000
>   0 0 1 0.00000000
>         1
> -1 0 0 0.00000000
>   0-1 0 0.00000000
>   0 0 1 0.00000000
>         2
> -1 0 0 0.00000000
>   0 1 0 0.00000000
>   0 0-1 0.00000000
>         3
>   1 0 0 0.00000000
>   0-1 0 0.00000000
>   0 0-1 0.00000000
>         4
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------