[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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