[Wien] supercell

Bing Zhou umbingz at cc.UManitoba.CA
Tue Nov 25 16:57:10 CET 2003


Dear all,

After "x supercell" and "init_lapw", it stopped at "restart" with the
following message:

STOP: YOU MUST MOVE THE ORIGIN OF THE UNIT CELL (see pyrophyllite_super.outputs )

could you please let me know how to do for next?

Thanks!


PS: I attach the original struct file from which the supercell was
produced.



Bing Zhou
Dept. of Geol. Sc.
The Univ. of Manitoba
Canada R3T 2N2
Tel: (204)474-8395
-------------- next part --------------
Pyrophyllite structure from Wardle & Brindley, 1972                             
P                           202_P-1               
             RELA
  9.753636 16.927417 17.671025 91.030000100.370000 89.750000
ATOM  -1: X=0.49818831 Y=0.16620270 Z=0.00136981
          MULT= 2          ISPLIT= 8
      -1: X=0.50181169 Y=0.83379730 Z=0.99863019
Al         NPT=  781  R0=.000100000 RMT=   1.80000   Z:  13.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.99843541 Y=0.66657352 Z=0.00146964
          MULT= 2          ISPLIT= 8
      -2: X=0.00156459 Y=0.33342648 Z=0.99853036
Al         NPT=  781  R0=.000100000 RMT=   1.80000   Z:  13.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -3: X=0.74463336 Y=0.99755039 Z=0.29342714
          MULT= 2          ISPLIT= 8
      -3: X=0.25536664 Y=0.00244961 Z=0.70657286
Si         NPT=  781  R0=.000100000 RMT=   1.80000   Z:  14.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -4: X=0.24385636 Y=0.49776705 Z=0.29289726
          MULT= 2          ISPLIT= 8
      -4: X=0.75614364 Y=0.50223295 Z=0.70710274
Si         NPT=  781  R0=.000100000 RMT=   1.80000   Z:  14.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -5: X=0.75897237 Y=0.32818891 Z=0.29288684
          MULT= 2          ISPLIT= 8
      -5: X=0.24102763 Y=0.67181109 Z=0.70711316
Si         NPT=  781  R0=.000100000 RMT=   1.80000   Z:  14.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -6: X=0.25999651 Y=0.82876807 Z=0.29487508
          MULT= 2          ISPLIT= 8
      -6: X=0.74000349 Y=0.17123193 Z=0.70512492
Si         NPT=  781  R0=.000100000 RMT=   1.80000   Z:  14.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -7: X=0.66383441 Y=0.00127262 Z=0.11461331
          MULT= 2          ISPLIT= 8
      -7: X=0.33616559 Y=0.99872738 Z=0.88538669
O          NPT=  781  R0=.000100000 RMT=   1.00000   Z:   8.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -8: X=0.16272464 Y=0.50116417 Z=0.11426090
          MULT= 2          ISPLIT= 8
      -8: X=0.83727536 Y=0.49883583 Z=0.88573910
O          NPT=  781  R0=.000100000 RMT=   1.00000   Z:   8.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -9: X=0.72711071 Y=0.31345115 Z=0.11440396
          MULT= 2          ISPLIT= 8
      -9: X=0.27288929 Y=0.68654885 Z=0.88559604
O          NPT=  781  R0=.000100000 RMT=   1.00000   Z:   8.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -10: X=0.22416755 Y=0.81724581 Z=0.11513719
          MULT= 2          ISPLIT= 8
     -10: X=0.77583245 Y=0.18275419 Z=0.88486281
O          NPT=  781  R0=.000100000 RMT=   0.90000   Z:   8.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -11: X=0.23037726 Y=0.19780411 Z=0.12026041
          MULT= 2          ISPLIT= 8
     -11: X=0.76962274 Y=0.80219589 Z=0.87973959
O          NPT=  781  R0=.000100000 RMT=   1.00000   Z:   8.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -12: X=0.72990443 Y=0.69775251 Z=0.12019944
          MULT= 2          ISPLIT= 8
     -12: X=0.27009557 Y=0.30224749 Z=0.87980056
O          NPT=  781  R0=.000100000 RMT=   1.00000   Z:   8.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -13: X=0.05501833 Y=0.38691825 Z=0.36582592
          MULT= 2          ISPLIT= 8
     -13: X=0.94498167 Y=0.61308175 Z=0.63417408
O          NPT=  781  R0=.000100000 RMT=   1.00000   Z:   8.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -14: X=0.55669373 Y=0.88691214 Z=0.36743138
          MULT= 2          ISPLIT= 8
     -14: X=0.44330627 Y=0.11308786 Z=0.63256862
O          NPT=  781  R0=.000100000 RMT=   1.00000   Z:   8.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -15: X=0.71342556 Y=0.16551536 Z=0.36026975
          MULT= 2          ISPLIT= 8
     -15: X=0.28657444 Y=0.83448464 Z=0.63973025
O          NPT=  781  R0=.000100000 RMT=   1.00000   Z:   8.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -16: X=0.21473026 Y=0.66532202 Z=0.36114105
          MULT= 2          ISPLIT= 8
     -16: X=0.78526974 Y=0.33467798 Z=0.63885895
O          NPT=  781  R0=.000100000 RMT=   1.00000   Z:   8.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -17: X=0.55708672 Y=0.45590369 Z=0.33782323
          MULT= 2          ISPLIT= 8
     -17: X=0.44291328 Y=0.54409631 Z=0.66217677
O          NPT=  781  R0=.000100000 RMT=   1.00000   Z:   8.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -18: X=0.05772559 Y=0.95602913 Z=0.34010895
          MULT= 2          ISPLIT= 8
     -18: X=0.94227441 Y=0.04397087 Z=0.65989105
O          NPT=  781  R0=.000100000 RMT=   1.00000   Z:   8.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -19: X=0.14868925 Y=0.11406442 Z=0.14895445
          MULT= 2          ISPLIT= 8
     -19: X=0.85131075 Y=0.88593558 Z=0.85104555
H          NPT=  781  R0=.000100000 RMT=   0.70000   Z:   1.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM -20: X=0.64803129 Y=0.61455697 Z=0.14976732
          MULT= 2          ISPLIT= 8
     -20: X=0.35196871 Y=0.38544303 Z=0.85023268
H          NPT=  781  R0=.000100000 RMT=   0.70000   Z:   1.00000
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   2      NUMBER OF SYMMETRY OPERATIONS
-1 0 00.00000000
 0-1 00.00000000
 0 0-10.00000000
   1
 1 0 00.00000000
 0 1 00.00000000
 0 0 10.00000000
   2


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