[Wien] The space group transformation from C1 to P1
Bing Zhou
umbingz at cc.UManitoba.CA
Wed Oct 22 18:33:47 CEST 2003
Dear all,
I try to calculate the electronic properties for my mineral kaolinite with
space group C1, there are 17 atoms in the unit cell. I transformed the
original unit cell with space group C1 to P1 by adding another 17 atoms
according to the following relation:
0.5+x, 0.5+y, z
However, I failed in running "init_lapw" again and again except one time,
although I successed in running "init_lapw" during that time, I failed at
"lapw1" in running "run_lapw". After "x nn", new case.struct was created,
I tried both accepting and ignoring the new case.struct, neither worked.
Only 17 atoms are listed in case.inst file in the both cases. After "x
dstart", only a few lines (5-6 lines) were there.
So I attach the case.struct with P1, could you please take a look, test
it with "init_lapw" and help me out?
Your help, comments and suggestions are highly appreciated, thank you in
adavance!
Best wishes!
Bing Zhou
Dept. of Geol. Sc.
The Univ. of Manitoba
Canada R3T 2N2
Tel: (204)474-8395
-------------- next part --------------
Kaolinite structure from Bish, 1993, C1->P1
P LATTICE,NONEQUIV.ATOMS: 341_P1
MODE OF CALC=RELA unit=ang
9.738707 16.897749 13.966215 91.926000105.046000 89.797000
ATOM -1: X=0.28900000 Y=0.49660000 Z=0.46600000
MULT= 1 ISPLIT= 8
Al NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.78900000 Y=0.99660000 Z=0.46600000
MULT= 1 ISPLIT= 8
Al NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.79300000 Y=0.32880000 Z=0.46500000
MULT= 1 ISPLIT= 8
Al NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.29300000 Y=0.82880000 Z=0.46500000
MULT= 1 ISPLIT= 8
Al NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 13.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.98900000 Y=0.33950000 Z=0.09060000
MULT= 1 ISPLIT= 8
Si NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 14.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.48900000 Y=0.83950000 Z=0.09060000
MULT= 1 ISPLIT= 8
Si NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 14.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.50700000 Y=0.16650000 Z=0.09380000
MULT= 1 ISPLIT= 8
Si NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 14.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -8: X=0.00700000 Y=0.66650000 Z=0.09380000
MULT= 1 ISPLIT= 8
Si NPT= 781 R0=0.00010000 RMT= 1.8000 Z: 14.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -9: X=0.04900000 Y=0.34820000 Z=0.31680000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.0000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -10: X=0.54900000 Y=0.84820000 Z=0.31680000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.0000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -11: X=0.11300000 Y=0.65990000 Z=0.31880000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.0000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -12: X=0.61300000 Y=0.15990000 Z=0.31880000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.0000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -13: X=0.00000000 Y=0.50000000 Z=0.00000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.0000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -14: X=0.50000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.0000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -15: X=0.20400000 Y=0.22910000 Z=0.03000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.0000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -16: X=0.70400000 Y=0.72910000 Z=0.03000000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.0000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -17: X=0.19700000 Y=0.76410000 Z=0.00100000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.0000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -18: X=0.69700000 Y=0.26410000 Z=0.00100000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.0000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -19: X=0.05000000 Y=0.97100000 Z=0.32500000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.0000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -20: X=0.55000000 Y=0.47100000 Z=0.32500000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.0000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -21: X=0.96000000 Y=0.16580000 Z=0.60700000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.0000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -22: X=0.46000000 Y=0.66580000 Z=0.60700000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.0000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -23: X=0.03700000 Y=0.47260000 Z=0.60460000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.0000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -24: X=0.53700000 Y=0.97260000 Z=0.60460000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.0000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -25: X=0.03800000 Y=0.85820000 Z=0.60900000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.0000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -26: X=0.53800000 Y=0.35820000 Z=0.60900000
MULT= 1 ISPLIT= 8
O NPT= 781 R0=0.00010000 RMT= 1.0000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -27: X=0.14500000 Y=0.06510000 Z=0.32600000
MULT= 1 ISPLIT= 8
H NPT= 781 R0=0.00010000 RMT= 0.8000 Z: 1.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -28: X=0.64500000 Y=0.56510000 Z=0.32600000
MULT= 1 ISPLIT= 8
H NPT= 781 R0=0.00010000 RMT= 0.8000 Z: 1.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -29: X=0.06300000 Y=0.16380000 Z=0.73900000
MULT= 1 ISPLIT= 8
H NPT= 781 R0=0.00010000 RMT= 0.8000 Z: 1.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -30: X=0.56300000 Y=0.66380000 Z=0.73900000
MULT= 1 ISPLIT= 8
H NPT= 781 R0=0.00010000 RMT= 0.8000 Z: 1.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -31: X=0.03600000 Y=0.50570000 Z=0.73200000
MULT= 1 ISPLIT= 8
H NPT= 781 R0=0.00010000 RMT= 0.8000 Z: 1.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -32: X=0.53600000 Y=0.00570000 Z=0.73200000
MULT= 1 ISPLIT= 8
H NPT= 781 R0=0.00010000 RMT= 0.8000 Z: 1.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -33: X=0.53400000 Y=0.31540000 Z=0.72800000
MULT= 1 ISPLIT= 8
H NPT= 781 R0=0.00010000 RMT= 0.8000 Z: 1.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -34: X=0.03400000 Y=0.81540000 Z=0.72800000
MULT= 1 ISPLIT= 8
H NPT= 781 R0=0.00010000 RMT= 0.8000 Z: 1.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
0 NUMBER OF SYMMETRY OPERATIONS
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