Dear Wien2k users, I am wondering why sgroup transfers input hexagonal system (see attachment or below a part of the slab that reduces symmetry in Wien2k) within initialization process to monoclinic B-base centered one while symmetry finds 6 symmetry operations for the original hexagonal system. If I reduce multiplicity of the atoms (to 27) the initialization goes with triclinic (P 90 90 120) and one operation symmetry. I have transferred the structure from plane wave calculations using Quantum Espresso code where the system is treated as hexagonal with 6 symmetry operations.
Do you have an idea why Wien2k does not treat the system as hexagonal?
Best regards,
Martin Gmitra, Uni Regensburg
H LATTICE,NONEQUIV. ATOMS 9
MODE OF CALC=RELA unit=
18.064563 18.064563 37.794523 90.000000 90.000000120.000000
ATOM 1: X=0.11107924 Y=0.22215827 Z=0.24924470
MULT= 3 ISPLIT= 8
ATOM 1: X=0.11107924 Y=0.88892053 Z=0.24924470
ATOM 1: X=0.77784149 Y=0.88892053 Z=0.24924470
Mo NPT= 781 R0=0.00001000 RMT= 2.4161 Z: 42.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 2: X=0.22214961 Y=0.11107481 Z=0.32975565
MULT= 3 ISPLIT= 8
ATOM 2: X=0.88892486 Y=0.11107481 Z=0.32975565
ATOM 2: X=0.88892486 Y=0.77785005 Z=0.32975565
S NPT= 781 R0=0.00010000 RMT= 2.0975 Z: 16.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 3: X=0.22234728 Y=0.11117364 Z=0.16891605
MULT= 3 ISPLIT= 8
ATOM 3: X=0.88882603 Y=0.11117364 Z=0.16891605
ATOM 3: X=0.88882603 Y=0.77765239 Z=0.16891605
S NPT= 781 R0=0.00010000 RMT= 2.0969 Z: 16.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 4: X=0.44443301 Y=0.22221629 Z=0.24939272
MULT= 3 ISPLIT= 8
ATOM 4: X=0.77778348 Y=0.22221629 Z=0.24939272
ATOM 4: X=0.77778348 Y=0.55556676 Z=0.24939272
Mo NPT= 781 R0=0.00001000 RMT= 2.4196 Z: 42.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 5: X=0.55534152 Y=0.11068338 Z=0.32969156
MULT= 3 ISPLIT= 8
ATOM 5: X=0.55534152 Y=0.44465814 Z=0.32969156
ATOM 5: X=0.88931628 Y=0.44465814 Z=0.32969156
S NPT= 781 R0=0.00010000 RMT= 2.0976 Z: 16.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 6: X=0.55573535 Y=0.11147104 Z=0.16887573
MULT= 3 ISPLIT= 8
ATOM 6: X=0.55573535 Y=0.44426431 Z=0.16887573
ATOM 6: X=0.88852863 Y=0.44426431 Z=0.16887573
S NPT= 781 R0=0.00010000 RMT= 2.0962 Z: 16.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 7: X=0.11106993 Y=0.55553475 Z=0.24900148
MULT= 3 ISPLIT= 8
ATOM 7: X=0.44446502 Y=0.55553475 Z=0.24900148
ATOM 7: X=0.44446502 Y=0.88892983 Z=0.24900148
Mo NPT= 781 R0=0.00001000 RMT= 2.4161 Z: 42.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 8: X=0.22237477 Y=0.44474987 Z=0.32919385
MULT= 3 ISPLIT= 8
ATOM 8: X=0.22237477 Y=0.77762490 Z=0.32919385
ATOM 8: X=0.55524980 Y=0.77762490 Z=0.32919385
S NPT= 781 R0=0.00010000 RMT= 2.0944 Z: 16.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 9: X=0.22210430 Y=0.44420894 Z=0.16867867
MULT= 3 ISPLIT= 8
ATOM 9: X=0.22210430 Y=0.77789536 Z=0.16867867
ATOM 9: X=0.55579073 Y=0.77789536 Z=0.16867867
S NPT= 781 R0=0.00010000 RMT= 2.0975 Z: 16.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
0 NUMBER OF SYMMETRY OPERATIONS
case.struct
Description: Binary data
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