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