Dear Peter Blaha & Wien2k users I was trying to reproduce the results of hcp Cd from DFT & Family Of LAPW methods: a step by step intoduction by S. Cottenier pg 36. The following struct.file is created by giving input: no. of inequivalent atoms = 1, latt. const.= 5.63, 5.63, 10.61(bohr), 90, 90 ,120 (deg). cad H LATTICE,NONEQUIV.ATOMS: 1 MODE OF CALC=RELA unit=bohr 5.630252 5.630252 10.617619 90.000000 90.000000120.000000 ATOM -1: X=0.33333333 Y=0.66666667 Z=0.25000000 MULT= 1 ISPLIT= 8 Cd NPT= 781 R0=0.00001000 RMT= 2.5000 Z: 48.0 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
which is different from the struct.file given in the text. When initializing the following warning appears in view.outputsgroup warning: !!! Struct file is not consistent with space group found. ---------------------------------------------------------------------- Bravais lattice: Hexagonal a b c 5.63025200 5.63025200 10.61761900 alpha beta gamma 90.00000000 90.00000000 120.00000000 ===== Decomposition of new basis vectors over input basis ===== 1.000000 0.000000 0.000000 <;--- 1 0.000000 1.000000 0.000000 <;--- 2 0.000000 0.000000 1.000000 <;--- 3 ==== Number of atoms in cell: 1 ==== Atom positions: 0.00000000 0.00000000 0.00000000 Cd ==== Number of nonequivalent sorts: 1 ==== Nonequivalent atoms, point group for each sort: ==== Sort number: 1 Names of point group: 6/mmm 6/m 2/m 2/m D6h New basis vectors for this point group: 1.0000 0.0000 0.0000 <;--- 1 0.0000 1.0000 0.0000 <;--- 2 0.0000 0.0000 1.0000 <;--- 3 Atom positions: 1 0.00000000 0.00000000 0.00000000 Cd ====================================================================== Number and name of space group: 191 (P 6/m m m) - Short - Full - Schoenflies - names of point group: 6/mmm 6/m 2/m 2/m D6h Number of symmetry operations: 24 Operation: 1 1.0 0.0 0.0 0.000 0.0 1.0 0.0 0.000 0.0 0.0 1.0 0.000 Operation: 2 0.0 -1.0 0.0 0.000 1.0 -1.0 0.0 0.000 0.0 0.0 1.0 0.000 Operation: 3 -1.0 1.0 0.0 0.000 -1.0 0.0 0.0 0.000 0.0 0.0 1.0 0.000 Operation: 4 -1.0 0.0 0.0 0.000 0.0 -1.0 0.0 0.000 0.0 0.0 1.0 0.000 Operation: 5 0.0 1.0 0.0 0.000 -1.0 1.0 0.0 0.000 0.0 0.0 1.0 0.000 Operation: 6 1.0 -1.0 0.0 0.000 1.0 0.0 0.0 0.000 0.0 0.0 1.0 0.000 Operation: 7 0.0 1.0 0.0 0.000 1.0 0.0 0.0 0.000 0.0 0.0 -1.0 0.000 Operation: 8 1.0 -1.0 0.0 0.000 0.0 -1.0 0.0 0.000 0.0 0.0 -1.0 0.000 Operation: 9 -1.0 0.0 0.0 0.000 -1.0 1.0 0.0 0.000 0.0 0.0 -1.0 0.000 Operation: 10 0.0 -1.0 0.0 0.000 -1.0 0.0 0.0 0.000 0.0 0.0 -1.0 0.000 Operation: 11 -1.0 1.0 0.0 0.000 0.0 1.0 0.0 0.000 0.0 0.0 -1.0 0.000 Operation: 12 1.0 0.0 0.0 0.000 1.0 -1.0 0.0 0.000 0.0 0.0 -1.0 0.000 Operation: 13 -1.0 0.0 0.0 0.000 0.0 -1.0 0.0 0.000 0.0 0.0 -1.0 0.000 Operation: 14 0.0 1.0 0.0 0.000 -1.0 1.0 0.0 0.000 0.0 0.0 -1.0 0.000 Operation: 15 1.0 -1.0 0.0 0.000 1.0 0.0 0.0 0.000 0.0 0.0 -1.0 0.000 Operation: 16 1.0 0.0 0.0 0.000 0.0 1.0 0.0 0.000 0.0 0.0 -1.0 0.000 Operation: 17 0.0 -1.0 0.0 0.000 1.0 -1.0 0.0 0.000 0.0 0.0 -1.0 0.000 Operation: 18 -1.0 1.0 0.0 0.000 -1.0 0.0 0.0 0.000 0.0 0.0 -1.0 0.000 Operation: 19 0.0 -1.0 0.0 0.000 -1.0 0.0 0.0 0.000 0.0 0.0 1.0 0.000 Operation: 20 -1.0 1.0 0.0 0.000 0.0 1.0 0.0 0.000 0.0 0.0 1.0 0.000 Operation: 21 1.0 0.0 0.0 0.000 1.0 -1.0 0.0 0.000 0.0 0.0 1.0 0.000 Operation: 22 0.0 1.0 0.0 0.000 1.0 0.0 0.0 0.000 0.0 0.0 1.0 0.000 Operation: 23 1.0 -1.0 0.0 0.000 0.0 -1.0 0.0 0.000 0.0 0.0 1.0 0.000 Operation: 24 -1.0 0.0 0.0 0.000 -1.0 1.0 0.0 0.000 0.0 0.0 1.0 0.000 ============================================================ ===== Number of possible shift vectors: 2 ===== ===== List of shift vectors: 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 List of shifted cells: Cell #1 Shift vector: 0.0000 0.0000 0.5000 Nonequivalent atoms : 0.00000000 0.00000000 0.50000000 Cd Plz help to reproduce the results correctly. With regards Saurabh Samanta Ph.D. student NIT Raipur India.
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