[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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