[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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