Dear Wien2k Users, I want to run sm metal in hexagonal axes, as Prof. Cottenier said, the file struct should be as below;
H LATTICE,NONEQUIV.ATOMS 2 166 R-3m MODE OF CALC=RELA unit=bohr 6.856115 6.856115 49.573186 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT=15 -1: X=0.66666667 Y=0.33333333 Z=0.33333333 -1: X=0.33333333 Y=0.66666667 Z=0.66666667 Sm NPT= 781 R0=.000010000 RMT= 2.50000 Z: 62.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.22222222 MULT= 6 ISPLIT=15 -2: X=0.66666667 Y=0.33333333 Z=0.55555556 -2: X=0.33333333 Y=0.66666667 Z=0.88888889 -2: X=0.00000000 Y=0.00000000 Z=0.77777778 -2: X=0.66666667 Y=0.33333333 Z=0.11111111 -2: X=0.33333333 Y=0.66666667 Z=0.44444444 Sm NPT= 781 R0=.000010000 RMT= 2.50000 Z: 62.00000 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 I make this structure, but when i initialized it, the new error in dstart is obsearved as Error in DSTART 'ROTDEF' - no symmetry operation found. 'ROTDEF' - for jatom, index 1 2 'ROTDEF' - atomposition of jatom 0.0000000 0.0000000 0.0000000 'ROTDEF' - atomposition of index 0.6666667 0.3333333 0.3333333 Please let me know, how can i solve it?
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