Dear Prof Blaha, I am trying to calculated EFG for Zr metal doped with Ta. However, I am having problem in dstart. Even for pure Zr metal ROT DEF error is coming. I have attached the struct file. Please help. Parnika
Pure Zr H LATTICE,NONEQUIV.ATOMS: 1 194_P63/mmc MODE OF CALC=RELA unit=ang 6.107597 6.107597 9.727414 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.50000000 Zr1 NPT= 781 R0=0.00001000 RMT= 1.5000 Z: 40.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 24 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 1 0-1 0 0.00000000 1-1 0 0.00000000 0 0 1 0.00000000 2 -1 1 0 0.00000000 -1 0 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 0 1 0 0.00000000 -1 1 0 0.00000000 0 0 1 0.00000000 5 1-1 0 0.00000000 1 0 0 0.00000000 0 0 1 0.00000000 6 0 1 0 0.00000000 1 0 0 0.00000000 0 0-1 0.00000000 7 1-1 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 8 -1 0 0 0.00000000 -1 1 0 0.00000000 0 0-1 0.00000000 9 0-1 0 0.00000000 -1 0 0 0.00000000 0 0-1 0.00000000 10 -1 1 0 0.00000000 0 1 0 0.00000000 0 0-1 0.00000000 11 1 0 0 0.00000000 1-1 0 0.00000000 0 0-1 0.00000000 12 -1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 13 0 1 0 0.00000000 -1 1 0 0.00000000 0 0-1 0.00000000 14 1-1 0 0.00000000 1 0 0 0.00000000 0 0-1 0.00000000 15 1 0 0 0.00000000 0 1 0 0.00000000 0 0-1 0.00000000 16 0-1 0 0.00000000 1-1 0 0.00000000 0 0-1 0.00000000 17 -1 1 0 0.00000000 -1 0 0 0.00000000 0 0-1 0.00000000 18 0-1 0 0.00000000 -1 0 0 0.00000000 0 0 1 0.00000000 19 -1 1 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 20 1 0 0 0.00000000 1-1 0 0.00000000 0 0 1 0.00000000 21 0 1 0 0.00000000 1 0 0 0.00000000 0 0 1 0.00000000 22 1-1 0 0.00000000 0-1 0 0.00000000 0 0 1 0.00000000 23 -1 0 0 0.00000000 -1 1 0 0.00000000 0 0 1 0.00000000 24
Pure Zr H LATTICE,NONEQUIV.ATOMS: 3 MODE OF CALC=RELA unit=ang 6.107597 6.107597 19.454828 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 1 ISPLIT= 4 Zr NPT= 781 R0=0.00001000 RMT= 1.5000 Z: 40.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 2 ISPLIT= 4 -2: X=0.00000000 Y=0.00000000 Z=0.75000000 Zr NPT= 781 R0=0.00001000 RMT= 1.5000 Z: 40.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Ta NPT= 781 R0=0.00000500 RMT= 2.0000 Z: 73.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 12 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0.00000000 -1 1 0 0.00000000 0 0 1 0.00000000 1 -1 1 0 0.00000000 -1 0 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 1 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 4 0-1 0 0.00000000 -1 0 0 0.00000000 0 0 1 0.00000000 5 0 1 0 0.00000000 -1 1 0 0.00000000 0 0 1 0.00000000 6 0-1 0 0.00000000 1-1 0 0.00000000 0 0 1 0.00000000 7 0 1 0 0.00000000 1 0 0 0.00000000 0 0 1 0.00000000 8 1-1 0 0.00000000 0-1 0 0.00000000 0 0 1 0.00000000 9 1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 10 1-1 0 0.00000000 1 0 0 0.00000000 0 0 1 0.00000000 11 1 0 0 0.00000000 1-1 0 0.00000000 0 0 1 0.00000000 12
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