[Wien] incorrect determination of multiplicity by nn

mazin mazin at nrl.navy.mil
Wed Mar 25 21:40:49 CET 2015


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


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