[Wien] Nd2Fe14B
Sherif Yehia
wien542002 at yahoo.com
Wed Aug 11 20:14:24 CEST 2004
Dear Wien user:
I am interested in studying magnetic properties of
Nd2Fe14B (please see below) but this 68 atoms is a
very big sytem for single processor execution.
I would like to ask if that compound can be processed
with super cell or not(my knowledge with super cell
are null) I would appreciate all advice ,help and
comments from all users.
Thanks very much for giving directions
Sherif Yehia
Nd2Fe14B
P LATTICE,NONEQUIV.ATOMS: 9136_P42/mnm
MODE OF CALC=RELA unit=ang
16.629597 16.629597 23.054668 90.000000 90.000000
90.000000
ATOM -1: X=0.26800000 Y=0.26800000 Z=0.00000000
MULT= 4 ISPLIT= 8
-1: X=0.73200000 Y=0.73200000 Z=0.00000000
-1: X=0.23200000 Y=0.76800000 Z=0.50000000
-1: X=0.76800000 Y=0.23200000 Z=0.50000000
Nd NPT= 781 R0=0.00001000 RMT= 2.1150
Z: 60.0
LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068
0.0000000 0.7071068 0.7071068
-1.0000000 0.0000000 0.0000000
ATOM -2: X=0.14000000 Y=0.86000000 Z=0.00000000
MULT= 4 ISPLIT= 8
-2: X=0.86000000 Y=0.14000000 Z=0.00000000
-2: X=0.64000000 Y=0.64000000 Z=0.50000000
-2: X=0.36000000 Y=0.36000000 Z=0.50000000
Nd NPT= 781 R0=0.00001000 RMT= 2.1150
Z: 60.0
LOCAL ROT MATRIX: 0.0000000 0.7071068-0.7071068
0.0000000 0.7071068 0.7071068
1.0000000 0.0000000 0.0000000
ATOM -3: X=0.50000000 Y=0.50000000 Z=0.11400000
MULT= 4 ISPLIT= 8
-3: X=0.50000000 Y=0.50000000 Z=0.88600000
-3: X=0.00000000 Y=0.00000000 Z=0.61400000
-3: X=0.00000000 Y=0.00000000 Z=0.38600000
Fe1 NPT= 781 R0=0.00005000 RMT= 2.0150
Z: 26.0
LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000
-0.7071068 0.7071068 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.31700000 Y=0.31700000 Z=0.24600000
MULT= 8 ISPLIT= 8
-4: X=0.68300000 Y=0.68300000 Z=0.75400000
-4: X=0.18300000 Y=0.81700000 Z=0.74600000
-4: X=0.81700000 Y=0.18300000 Z=0.25400000
-4: X=0.68300000 Y=0.68300000 Z=0.24600000
-4: X=0.31700000 Y=0.31700000 Z=0.75400000
-4: X=0.81700000 Y=0.18300000 Z=0.74600000
-4: X=0.18300000 Y=0.81700000 Z=0.25400000
Fe2 NPT= 781 R0=0.00005000 RMT= 2.0150
Z: 26.0
LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068
0.0000000-0.7071068 0.7071068
-1.0000000 0.0000000 0.0000000
ATOM -5: X=0.22300000 Y=0.56700000 Z=0.12700000
MULT=16 ISPLIT= 8
-5: X=0.77700000 Y=0.43300000 Z=0.87300000
-5: X=0.93300000 Y=0.72300000 Z=0.62700000
-5: X=0.06700000 Y=0.27700000 Z=0.37300000
-5: X=0.27700000 Y=0.06700000 Z=0.62700000
-5: X=0.72300000 Y=0.93300000 Z=0.37300000
-5: X=0.77700000 Y=0.43300000 Z=0.12700000
-5: X=0.22300000 Y=0.56700000 Z=0.87300000
-5: X=0.43300000 Y=0.77700000 Z=0.12700000
-5: X=0.56700000 Y=0.22300000 Z=0.87300000
-5: X=0.06700000 Y=0.27700000 Z=0.62700000
-5: X=0.93300000 Y=0.72300000 Z=0.37300000
-5: X=0.72300000 Y=0.93300000 Z=0.62700000
-5: X=0.27700000 Y=0.06700000 Z=0.37300000
-5: X=0.56700000 Y=0.22300000 Z=0.12700000
-5: X=0.43300000 Y=0.77700000 Z=0.87300000
Fe3 NPT= 781 R0=0.00005000 RMT= 2.0150
Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.09800000 Y=0.09800000 Z=0.20400000
MULT= 8 ISPLIT= 8
-6: X=0.90200000 Y=0.90200000 Z=0.79600000
-6: X=0.40200000 Y=0.59800000 Z=0.70400000
-6: X=0.59800000 Y=0.40200000 Z=0.29600000
-6: X=0.90200000 Y=0.90200000 Z=0.20400000
-6: X=0.09800000 Y=0.09800000 Z=0.79600000
-6: X=0.59800000 Y=0.40200000 Z=0.70400000
-6: X=0.40200000 Y=0.59800000 Z=0.29600000
Fe NPT= 781 R0=0.00005000 RMT= 2.0150
Z: 26.0
LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068
0.0000000-0.7071068 0.7071068
-1.0000000 0.0000000 0.0000000
ATOM -7: X=0.03700000 Y=0.36000000 Z=0.17600000
MULT=16 ISPLIT= 8
-7: X=0.96300000 Y=0.64000000 Z=0.82400000
-7: X=0.14000000 Y=0.53700000 Z=0.67600000
-7: X=0.86000000 Y=0.46300000 Z=0.32400000
-7: X=0.46300000 Y=0.86000000 Z=0.67600000
-7: X=0.53700000 Y=0.14000000 Z=0.32400000
-7: X=0.96300000 Y=0.64000000 Z=0.17600000
-7: X=0.03700000 Y=0.36000000 Z=0.82400000
-7: X=0.64000000 Y=0.96300000 Z=0.17600000
-7: X=0.36000000 Y=0.03700000 Z=0.82400000
-7: X=0.86000000 Y=0.46300000 Z=0.67600000
-7: X=0.14000000 Y=0.53700000 Z=0.32400000
-7: X=0.53700000 Y=0.14000000 Z=0.67600000
-7: X=0.46300000 Y=0.86000000 Z=0.32400000
-7: X=0.36000000 Y=0.03700000 Z=0.17600000
-7: X=0.64000000 Y=0.96300000 Z=0.82400000
Fe NPT= 781 R0=0.00005000 RMT= 2.0150
Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -8: X=0.00000000 Y=0.50000000 Z=0.00000000
MULT= 4 ISPLIT= 8
-8: X=0.00000000 Y=0.50000000 Z=0.50000000
-8: X=0.50000000 Y=0.00000000 Z=0.50000000
-8: X=0.50000000 Y=0.00000000 Z=0.00000000
Fe NPT= 781 R0=0.00005000 RMT= 2.0150
Z: 26.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -9: X=0.37100000 Y=0.62900000 Z=0.00000000
MULT= 4 ISPLIT= 8
-9: X=0.62900000 Y=0.37100000 Z=0.00000000
-9: X=0.87100000 Y=0.87100000 Z=0.50000000
-9: X=0.12900000 Y=0.12900000 Z=0.50000000
B NPT= 781 R0=0.00000500 RMT= 1.8015
Z: 5.0
LOCAL ROT MATRIX: 0.0000000 0.7071068-0.7071068
0.0000000 0.7071068 0.7071068
1.0000000 0.0000000 0.0000000
16 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
0-1 0 0.0000000
-1 0 0 0.0000000
0 0-1 0.0000000
3
0-1 0 0.0000000
-1 0 0 0.0000000
0 0 1 0.0000000
4
0 1 0 0.0000000
1 0 0 0.0000000
0 0-1 0.0000000
5
0 1 0 0.0000000
1 0 0 0.0000000
0 0 1 0.0000000
6
1 0 0 0.0000000
0 1 0 0.0000000
0 0-1 0.0000000
7
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
8
0 1 0 0.5000000
-1 0 0 0.5000000
0 0 1 0.5000000
9
0-1 0 0.5000000
1 0 0 0.5000000
0 0-1 0.5000000
10
0-1 0 0.5000000
1 0 0 0.5000000
0 0 1 0.5000000
11
-1 0 0 0.5000000
0 1 0 0.5000000
0 0-1 0.5000000
12
-1 0 0 0.5000000
0 1 0 0.5000000
0 0 1 0.5000000
13
1 0 0 0.5000000
0-1 0 0.5000000
0 0-1 0.5000000
14
1 0 0 0.5000000
0-1 0 0.5000000
0 0 1 0.5000000
15
0 1 0 0.5000000
-1 0 0 0.5000000
0 0-1 0.5000000
16
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