[Wien] wrong site multiplicity in R-3m Fe-Ga-Si
Volodymyr Svitlyk
svitlyv at mcmaster.ca
Tue Nov 9 21:51:51 CET 2010
Dear Wien2k users,
I have tried to start calculations of Fe-Ga-Si compound in the R-3m
space group. I have entered unitcell in hexagonal setting into
structgen. I have transformed hexagonal coordinates through the
hex2rhomb to rhombohedral and entered them to structgen and some of the
atoms were multiplied wrongly. Correct multiplicities are Fe1 - 6, Fe2 -
6, Ga1 - 6, Ga2 - 6, Si1 - 1, Si2 -1 and structgen generated Fe1 - 12,
Fe2 - 12, Ga1 - 12, Ga2 - 6, Si1 - 1, Si2 -1, so positions of Fe1, Fe2
and Ga2 were generated improperly. When I enter rhombohedral coordinates
generated by the powdercell software, structgen generates next
multiplicities: Fe1 - 12, Fe2 - 6, Ga1 - 6, Ga2 - 6, Si1 - 1, Si2 - 1,
so only Fe1 is wrong now. What could be the reason? I have attached
corresponding struct files.
hex2rhomb generated struct_i
*****************************************************************
Fe40Ga50Si10
R LATTICE,NONEQUIV.ATOMS: 6166_R-3m
MODE OF CALC=RELA unit=ang
23.464550 23.464550 14.620250 90.000000 90.000000120.000000
ATOM -1: X=0.34209999 Y=0.69220000 Z=0.69230000
MULT=12 ISPLIT= 8
ATOM -1:X= 0.65790001 Y=0.30780000 Z=0.30770000
ATOM -1:X= 0.69220000 Y=0.69230000 Z=0.34209999
ATOM -1:X= 0.30780000 Y=0.30770000 Z=0.65790001
ATOM -1:X= 0.34209999 Y=0.69230000 Z=0.69220000
ATOM -1:X= 0.65790001 Y=0.30770000 Z=0.30780000
ATOM -1:X= 0.69230000 Y=0.34209999 Z=0.69220000
ATOM -1:X= 0.30770000 Y=0.65790001 Z=0.30780000
ATOM -1:X= 0.69230000 Y=0.69220000 Z=0.34209999
ATOM -1:X= 0.30770000 Y=0.30780000 Z=0.65790001
ATOM -1:X= 0.69220000 Y=0.34209999 Z=0.69230000
ATOM -1:X= 0.30780000 Y=0.65790001 Z=0.30770000
Fe1 NPT= 781 R0=0.00005000 RMT= 0.0000 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 2: X=0.88885001 Y=0.67360000 Z=0.67365000
MULT=12 ISPLIT= 8
ATOM 2:X= 0.11114999 Y=0.32640000 Z=0.32635000
ATOM 2:X= 0.67360000 Y=0.67365000 Z=0.88885001
ATOM 2:X= 0.32640000 Y=0.32635000 Z=0.11114999
ATOM 2:X= 0.88885001 Y=0.67365000 Z=0.67360000
ATOM 2:X= 0.11114999 Y=0.32635000 Z=0.32640000
ATOM 2:X= 0.67365000 Y=0.88885001 Z=0.67360000
ATOM 2:X= 0.32635000 Y=0.11114999 Z=0.32640000
ATOM 2:X= 0.67365000 Y=0.67360000 Z=0.88885001
ATOM 2:X= 0.32635000 Y=0.32640000 Z=0.11114999
ATOM 2:X= 0.67360000 Y=0.88885001 Z=0.67365000
ATOM 2:X= 0.32640000 Y=0.11114999 Z=0.32635000
Fe2 NPT= 781 R0=0.00005000 RMT= 0.0000 Z: 26.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 3: X=0.30836999 Y=0.96021000 Z=0.96022000
MULT=12 ISPLIT= 8
ATOM 3:X= 0.69163001 Y=0.03979000 Z=0.03978000
ATOM 3:X= 0.96021000 Y=0.96022000 Z=0.30836999
ATOM 3:X= 0.03979000 Y=0.03978000 Z=0.69163001
ATOM 3:X= 0.30836999 Y=0.96022000 Z=0.96021000
ATOM 3:X= 0.69163001 Y=0.03978000 Z=0.03979000
ATOM 3:X= 0.96022000 Y=0.30836999 Z=0.96021000
ATOM 3:X= 0.03978000 Y=0.69163001 Z=0.03979000
ATOM 3:X= 0.96022000 Y=0.96021000 Z=0.30836999
ATOM 3:X= 0.03978000 Y=0.03979000 Z=0.69163001
ATOM 3:X= 0.96021000 Y=0.30836999 Z=0.96022000
ATOM 3:X= 0.03979000 Y=0.69163001 Z=0.03978000
Ga1 NPT= 781 R0=0.00005000 RMT= 2.1100 Z: 31.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 4: X=0.61629999 Y=0.38370000 Z=0.00000000
MULT= 6 ISPLIT= 8
ATOM 4:X= 0.38370001 Y=0.61630000 Z=0.00000000
ATOM 4:X= 0.38370000 Y=0.00000000 Z=0.61629999
ATOM 4:X= 0.61630000 Y=0.00000000 Z=0.38370001
ATOM 4:X= 0.00000000 Y=0.61629999 Z=0.38370000
ATOM 4:X= 0.00000000 Y=0.38370001 Z=0.61630000
Ga2 NPT= 781 R0=0.00005000 RMT= 2.1100 Z: 31.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 5: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Si1 NPT= 781 R0=0.00010000 RMT= 2.0500 Z: 14.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 6: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Si2 NPT= 781 R0=0.00010000 RMT= 2.0500 Z: 14.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0 NUMBER OF SYMMETRY OPERATIONS
*****************************************************************
powdercell generated struct_i
*****************************************************************
Fe40Ga50Si10
R LATTICE,NONEQUIV.ATOMS: 6166_R-3m
MODE OF CALC=RELA unit=ang
23.464550 23.464550 14.620250 90.000000 90.000000120.000000
ATOM -1: X=0.30780001 Y=0.30770000 Z=0.65790000
MULT=12 ISPLIT= 8
ATOM -1:X= 0.69219999 Y=0.69230000 Z=0.34210000
ATOM -1:X= 0.30770000 Y=0.65790000 Z=0.30780001
ATOM -1:X= 0.69230000 Y=0.34210000 Z=0.69219999
ATOM -1:X= 0.30780001 Y=0.65790000 Z=0.30770000
ATOM -1:X= 0.69219999 Y=0.34210000 Z=0.69230000
ATOM -1:X= 0.65790000 Y=0.30780001 Z=0.30770000
ATOM -1:X= 0.34210000 Y=0.69219999 Z=0.69230000
ATOM -1:X= 0.65790000 Y=0.30770000 Z=0.30780001
ATOM -1:X= 0.34210000 Y=0.69230000 Z=0.69219999
ATOM -1:X= 0.30770000 Y=0.30780001 Z=0.65790000
ATOM -1:X= 0.69230000 Y=0.69219999 Z=0.34210000
Fe1 NPT= 781 R0=0.00005000 RMT= 0.0000 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 2: X=0.32639999 Y=0.32640000 Z=0.11110000
MULT= 6 ISPLIT= 8
ATOM 2:X= 0.67360001 Y=0.67360000 Z=0.88890000
ATOM 2:X= 0.32640000 Y=0.11110000 Z=0.32639999
ATOM 2:X= 0.67360000 Y=0.88890000 Z=0.67360001
ATOM 2:X= 0.11110000 Y=0.32639999 Z=0.32640000
ATOM 2:X= 0.88890000 Y=0.67360001 Z=0.67360000
Fe2 NPT= 781 R0=0.00005000 RMT= 0.0000 Z: 26.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 3: X=0.03980001 Y=0.03980000 Z=0.69160000
MULT= 6 ISPLIT= 8
ATOM 3:X= 0.96019999 Y=0.96020000 Z=0.30840000
ATOM 3:X= 0.03980000 Y=0.69160000 Z=0.03980001
ATOM 3:X= 0.96020000 Y=0.30840000 Z=0.96019999
ATOM 3:X= 0.69160000 Y=0.03980001 Z=0.03980000
ATOM 3:X= 0.30840000 Y=0.96019999 Z=0.96020000
Ga1 NPT= 781 R0=0.00005000 RMT= 2.1100 Z: 31.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 4: X=0.61629999 Y=0.38370000 Z=0.00000000
MULT= 6 ISPLIT= 8
ATOM 4:X= 0.38370001 Y=0.61630000 Z=0.00000000
ATOM 4:X= 0.38370000 Y=0.00000000 Z=0.61629999
ATOM 4:X= 0.61630000 Y=0.00000000 Z=0.38370001
ATOM 4:X= 0.00000000 Y=0.61629999 Z=0.38370000
ATOM 4:X= 0.00000000 Y=0.38370001 Z=0.61630000
Ga2 NPT= 781 R0=0.00005000 RMT= 2.1100 Z: 31.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 5: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Si1 NPT= 781 R0=0.00010000 RMT= 2.0500 Z: 14.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 6: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Si2 NPT= 781 R0=0.00010000 RMT= 2.0500 Z: 14.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0 NUMBER OF SYMMETRY OPERATIONS
*****************************************************************
original hexagonal coordinates are
Fe1 Fe 0.4500 0.5499 0.2422
Fe2 Fe 0.5949 0.40505 0.0787
Ga1 Ga 0.55061 0.44938 0.4096
Ga2 Ga 0.3837 0 0
Si1 Si 0 0 0.5
Si2 Si 0 0 0
Thank you,
Volodymyr
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