[Wien] Nd2Fe14B
Yushan Wang
wys at UDel.Edu
Wed Aug 11 21:20:23 CEST 2004
hi, a conventional cell of Nd2Fe14B contains 68 atoms, it is not a super
cell.
I means that you will have to at least calculate the structure of 68
atoms . but aome of them are equivenlent.
yushan
On Wed, 11 Aug 2004, Sherif Yehia wrote:
>
> 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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