[Wien] super unit cell
Bing Zhou
umbingz at cc.umanitoba.ca
Thu Dec 2 20:10:01 CET 2004
Dear all,
For my case.struct (P lattice, 14 for the space group number), the 17th
atom (H) has two possible positions (0.0745, 0.5148, 0.4697/-0.1226,
0.5006, 0.3575), therefore, I would like to use
supercell to calculate the electronic properties for this crystal. My
question here is how to produce the supercell, i.e., how many cells in the
x, y and z directions? and how to change the 17th atom (H) coordinate
after the supercell has been created? I attach the original case.struct
with this email, any comments and suggestions are hightly appreciated!
Best wishes!
Bing Zhou
Dept. of Geol. Sc.
The Univ. of Manitoba
Canada R3T 2N2
Tel: (204)474-8395
-------------- next part --------------
Ca(NO3)2.4H2O, Leclaire & Monier, 1977, Acta Cryst., 33, 1861-1866
P LATTICE,NONEQUIV.ATOMS: 2114_P21/c
MODE OF CALC=RELA unit=ang
11.864839 17.300639 28.156742 90.000000106.220000 90.000000
ATOM -1: X=0.32775000 Y=0.41024000 Z=0.36704000
MULT= 4 ISPLIT= 8
-1: X=0.67225000 Y=0.58976000 Z=0.63296000
-1: X=0.67225000 Y=0.91024000 Z=0.13296000
-1: X=0.32775000 Y=0.08976000 Z=0.86704000
Ca NPT= 781 R0=0.00005000 RMT= 2.0000 Z: 20.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.07615000 Y=0.37196000 Z=0.16956000
MULT= 4 ISPLIT= 8
-2: X=0.92385000 Y=0.62804000 Z=0.83044000
-2: X=0.92385000 Y=0.87196000 Z=0.33044000
-2: X=0.07615000 Y=0.12804000 Z=0.66956000
N NPT= 781 R0=0.00010000 RMT= 1.0000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.48048000 Y=0.73285000 Z=0.40676000
MULT= 4 ISPLIT= 8
-3: X=0.51952000 Y=0.26715000 Z=0.59324000
-3: X=0.51952000 Y=0.23285000 Z=0.09324000
-3: X=0.48048000 Y=0.76715000 Z=0.90676000
N NPT= 781 R0=0.00010000 RMT= 1.0000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.05757000 Y=0.48374000 Z=0.21718000
MULT= 4 ISPLIT= 8
-4: X=0.94243000 Y=0.51626000 Z=0.78282000
-4: X=0.94243000 Y=0.98374000 Z=0.28282000
-4: X=0.05757000 Y=0.01626000 Z=0.71718000
O NPT= 781 R0=0.00010000 RMT= 0.9300 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.18733000 Y=0.26869000 Z=0.21202000
MULT= 4 ISPLIT= 8
-5: X=0.81267000 Y=0.73131000 Z=0.78798000
-5: X=0.81267000 Y=0.76869000 Z=0.28798000
-5: X=0.18733000 Y=0.23131000 Z=0.71202000
O NPT= 781 R0=0.00010000 RMT= 0.9300 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.97475000 Y=0.36516000 Z=0.08576000
MULT= 4 ISPLIT= 8
-6: X=0.02525000 Y=0.63484000 Z=0.91424000
-6: X=0.02525000 Y=0.86516000 Z=0.41424000
-6: X=0.97475000 Y=0.13484000 Z=0.58576000
O NPT= 781 R0=0.00010000 RMT= 0.9300 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.54009000 Y=0.62111000 Z=0.45857000
MULT= 4 ISPLIT= 8
-7: X=0.45991000 Y=0.37889000 Z=0.54143000
-7: X=0.45991000 Y=0.12111000 Z=0.04143000
-7: X=0.54009000 Y=0.87889000 Z=0.95857000
O NPT= 781 R0=0.00010000 RMT= 0.9300 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -8: X=0.54900000 Y=0.85477000 Z=0.43477000
MULT= 4 ISPLIT= 8
-8: X=0.45100000 Y=0.14523000 Z=0.56523000
-8: X=0.45100000 Y=0.35477000 Z=0.06523000
-8: X=0.54900000 Y=0.64523000 Z=0.93477000
O NPT= 781 R0=0.00010000 RMT= 0.9300 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -9: X=0.35068000 Y=0.71221000 Z=0.32758000
MULT= 4 ISPLIT= 8
-9: X=0.64932000 Y=0.28779000 Z=0.67242000
-9: X=0.64932000 Y=0.21221000 Z=0.17242000
-9: X=0.35068000 Y=0.78779000 Z=0.82758000
O NPT= 781 R0=0.00010000 RMT= 0.9300 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -10: X=0.59973000 Y=0.46279000 Z=0.28249000
MULT= 4 ISPLIT= 8
-10: X=0.40027000 Y=0.53721000 Z=0.71751000
-10: X=0.40027000 Y=0.96279000 Z=0.21751000
-10: X=0.59973000 Y=0.03721000 Z=0.78249000
O NPT= 781 R0=0.00010000 RMT= 0.9300 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -11: X=0.03795000 Y=0.53620000 Z=0.41525000
MULT= 4 ISPLIT= 8
-11: X=0.96205000 Y=0.46380000 Z=0.58475000
-11: X=0.96205000 Y=0.03620000 Z=0.08475000
-11: X=0.03795000 Y=0.96380000 Z=0.91525000
O NPT= 781 R0=0.00010000 RMT= 0.9300 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -12: X=0.08003000 Y=0.22224000 Z=0.39698000
MULT= 4 ISPLIT= 8
-12: X=0.91997000 Y=0.77776000 Z=0.60302000
-12: X=0.91997000 Y=0.72224000 Z=0.10302000
-12: X=0.08003000 Y=0.27776000 Z=0.89698000
O NPT= 781 R0=0.00010000 RMT= 0.9300 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -13: X=0.57447000 Y=0.19691000 Z=0.38527000
MULT= 4 ISPLIT= 8
-13: X=0.42553000 Y=0.80309000 Z=0.61473000
-13: X=0.42553000 Y=0.69691000 Z=0.11473000
-13: X=0.57447000 Y=0.30309000 Z=0.88527000
O NPT= 781 R0=0.00010000 RMT= 0.9300 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -14: X=0.62030000 Y=0.39340000 Z=0.25120000
MULT= 4 ISPLIT= 8
-14: X=0.37970000 Y=0.60660000 Z=0.74880000
-14: X=0.37970000 Y=0.89340000 Z=0.24880000
-14: X=0.62030000 Y=0.10660000 Z=0.75120000
H NPT= 781 R0=0.00010000 RMT= 0.4000 Z: 1.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -15: X=0.58840000 Y=0.54130000 Z=0.24890000
MULT= 4 ISPLIT= 8
-15: X=0.41160000 Y=0.45870000 Z=0.75110000
-15: X=0.41160000 Y=0.04130000 Z=0.25110000
-15: X=0.58840000 Y=0.95870000 Z=0.74890000
H NPT= 781 R0=0.00010000 RMT= 0.4000 Z: 1.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -16: X=0.02520000 Y=0.61300000 Z=0.41090000
MULT= 4 ISPLIT= 8
-16: X=0.97480000 Y=0.38700000 Z=0.58910000
-16: X=0.97480000 Y=0.11300000 Z=0.08910000
-16: X=0.02520000 Y=0.88700000 Z=0.91090000
H NPT= 781 R0=0.00010000 RMT= 0.4000 Z: 1.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -17: X=0.07450000 Y=0.51480000 Z=0.46970000
MULT= 4 ISPLIT= 8
-17: X=0.92550000 Y=0.48520000 Z=0.53030000
-17: X=0.92550000 Y=0.01480000 Z=0.03030000
-17: X=0.07450000 Y=0.98520000 Z=0.96970000
H NPT= 781 R0=0.00010000 RMT= 0.4000 Z: 1.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -18: X=0.07650000 Y=0.14370000 Z=0.36610000
MULT= 4 ISPLIT= 8
-18: X=0.92350000 Y=0.85630000 Z=0.63390000
-18: X=0.92350000 Y=0.64370000 Z=0.13390000
-18: X=0.07650000 Y=0.35630000 Z=0.86610000
H NPT= 781 R0=0.00010000 RMT= 0.4000 Z: 1.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -19: X=0.14110000 Y=0.18550000 Z=0.45060000
MULT= 4 ISPLIT= 8
-19: X=0.85890000 Y=0.81450000 Z=0.54940000
-19: X=0.85890000 Y=0.68550000 Z=0.04940000
-19: X=0.14110000 Y=0.31450000 Z=0.95060000
H NPT= 781 R0=0.00010000 RMT= 0.4000 Z: 1.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -20: X=0.57890000 Y=0.14560000 Z=0.42200000
MULT= 4 ISPLIT= 8
-20: X=0.42110000 Y=0.85440000 Z=0.57800000
-20: X=0.42110000 Y=0.64560000 Z=0.07800000
-20: X=0.57890000 Y=0.35440000 Z=0.92200000
H NPT= 781 R0=0.00010000 RMT= 0.4000 Z: 1.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -21: X=0.71030000 Y=0.20930000 Z=0.38610000
MULT= 4 ISPLIT= 8
-21: X=0.28970000 Y=0.79070000 Z=0.61390000
-21: X=0.28970000 Y=0.70930000 Z=0.11390000
-21: X=0.71030000 Y=0.29070000 Z=0.88610000
H NPT= 781 R0=0.00010000 RMT= 0.4000 Z: 1.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
4 NUMBER OF SYMMETRY OPERATIONS
-1 0 0 0.0000000
0-1 0-0.0000000
0 0-1 0.0000000
1
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
2
-1 0 0 0.0000000
0 1 0 0.5000000
0 0-1 0.5000000
3
1 0 0 0.0000000
0-1 0 0.5000000
0 0 1 0.5000000
4
More information about the Wien
mailing list