[Wien] BN tube struct file
Zhanyu Ning
zyning at gmail.com
Tue Apr 24 00:00:52 CEST 2007
Dear wien users,
I met a problem when I calculate the BN tube.
Here is my struct file, I think at least the sgroup I specified is wrong. Is
there anyone who can share the experience for a one-dimensional calculation
such as a CNT tube in wien2k?
Thanks a lot!
Zhanyu
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
BN
P LATTICE,NONEQUIV.ATOMS:
32
MODE OF CALC=RELA
unit=bohr
30.000000 30.000000 8.162540 90.000000 90.000000 90.000000
ATOM -1: X=0.61852475 Y=0.72784062 Z=0.33376278
MULT= 1 ISPLIT= 8
N NPT= 381 R0=0.00010000 RMT= 1.4000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.00000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.61691640 Y=0.72422223 Z=0.66761075
MULT= 1 ISPLIT= 8
B NPT= 381 R0=0.00010000 RMT= 1.1000 Z: 5.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.00000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.54055616 Y=0.74459707 Z=0.83307378
MULT= 1 ISPLIT= 8
N NPT= 381 R0=0.00010000 RMT= 1.4000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.00000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.54078261 Y=0.73975396 Z=0.16699240
MULT= 1 ISPLIT= 8
B NPT= 381 R0=0.00010000 RMT= 1.1000 Z: 5.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.00000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.46293131 Y=0.72782456 Z=0.33305690
MULT= 1 ISPLIT= 8
N NPT= 381 R0=0.00010000 RMT= 1.4000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.00000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.46431403 Y=0.72420359 Z=0.66691367
MULT= 1 ISPLIT= 8
B NPT= 381 R0=0.00010000 RMT= 1.1000 Z: 5.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.00000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.39587218 Y=0.68471392 Z=0.83250936
MULT= 1 ISPLIT= 8
N NPT= 381 R0=0.00010000 RMT= 1.4000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.00000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -8: X=0.39945573 Y=0.68137439 Z=0.16632287
MULT= 1 ISPLIT= 8
B NPT= 381 R0=0.00010000 RMT= 1.1000 Z: 5.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.00000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -9: X=0.35295857 Y=0.61782782 Z=0.33251053
MULT= 1 ISPLIT= 8
N NPT= 381 R0=0.00010000 RMT= 1.4000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.00000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -10: X=0.35645980 Y=0.61632328 Z=0.66638166
MULT= 1 ISPLIT= 8
B NPT= 381 R0=0.00010000 RMT= 1.1000 Z: 5.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.00000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -11: X=0.33602858 Y=0.54001463 Z=0.83206925
MULT= 1 ISPLIT= 8
N NPT= 381 R0=0.00010000 RMT= 1.4000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.00000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -12: X=0.34111320 Y=0.54003296 Z=0.16600616
MULT= 1 ISPLIT= 8
B NPT= 381 R0=0.00010000 RMT= 1.1000 Z: 5.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.00000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -13: X=0.35299183 Y=0.46223476 Z=0.33245798
MULT= 1 ISPLIT= 8
N NPT= 381 R0=0.00010000 RMT= 1.4000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.00000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -14: X=0.35648852 Y=0.46372216 Z=0.66633049
MULT= 1 ISPLIT= 8
B NPT= 381 R0=0.00010000 RMT= 1.1000 Z: 5.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.00000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -15: X=0.39592005 Y=0.39533455 Z=0.83241374
MULT= 1 ISPLIT= 8
N NPT= 381 R0=0.00010000 RMT= 1.4000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.00000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -16: X=0.39950763 Y=0.39871029 Z=0.16622771
MULT= 1 ISPLIT= 8
B NPT= 381 R0=0.00010000 RMT= 1.1000 Z: 5.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.00000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -17: X=0.46299229 Y=0.35226618 Z=0.33293674
MULT= 1 ISPLIT= 8
N NPT= 381 R0=0.00010000 RMT= 1.4000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.00000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -18: X=0.46437160 Y=0.35586901 Z=0.66679676
MULT= 1 ISPLIT= 8
B NPT= 381 R0=0.00010000 RMT= 1.1000 Z: 5.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.00000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -19: X=0.54061638 Y=0.33548132 Z=0.83294923
MULT= 1 ISPLIT= 8
N NPT= 381 R0=0.00010000 RMT= 1.4000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.00000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -20: X=0.54084623 Y=0.34035486 Z=0.16687039
MULT= 1 ISPLIT= 8
B NPT= 381 R0=0.00010000 RMT= 1.1000 Z: 5.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.00000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -21: X=0.61858617 Y=0.35227071 Z=0.33365235
MULT= 1 ISPLIT= 8
N NPT= 381 R0=0.00010000 RMT= 1.4000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.00000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -22: X=0.61697398 Y=0.35587713 Z=0.66750264
MULT= 1 ISPLIT= 8
B NPT= 381 R0=0.00010000 RMT= 1.1000 Z: 5.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.00000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -23: X=0.68529879 Y=0.39536371 Z=0.83376346
MULT= 1 ISPLIT= 8
N NPT= 381 R0=0.00010000 RMT= 1.4000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.00000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -24: X=0.68216770 Y=0.39873845 Z=0.16753576
MULT= 1 ISPLIT= 8
B NPT= 381 R0=0.00010000 RMT= 1.1000 Z: 5.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.00000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -25: X=0.72855506 Y=0.46227375 Z=0.33419709
MULT= 1 ISPLIT= 8
N NPT= 381 R0=0.00010000 RMT= 1.4000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.00000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -26: X=0.72482487 Y=0.46376172 Z=0.66803465
MULT= 1 ISPLIT= 8
B NPT= 381 R0=0.00010000 RMT= 1.1000 Z: 5.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.00000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -27: X=0.74514056 Y=0.54006401 Z=0.83395538
MULT= 1 ISPLIT= 8
N NPT= 381 R0=0.00010000 RMT= 1.4000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.00000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -28: X=0.74051463 Y=0.54007611 Z=0.16784645
MULT= 1 ISPLIT= 8
B NPT= 381 R0=0.00010000 RMT= 1.1000 Z: 5.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.00000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -29: X=0.72852294 Y=0.61786706 Z=0.33423923
MULT= 1 ISPLIT= 8
N NPT= 381 R0=0.00010000 RMT= 1.4000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.00000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -30: X=0.72479677 Y=0.61636542 Z=0.66807725
MULT= 1 ISPLIT= 8
B NPT= 381 R0=0.00010000 RMT= 1.1000 Z: 5.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.00000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -31: X=0.68525054 Y=0.68474466 Z=0.83384680
MULT= 1 ISPLIT= 8
N NPT= 381 R0=0.00010000 RMT= 1.4000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.00000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -32: X=0.68211498 Y=0.68139386 Z=0.16761401
MULT= 1 ISPLIT= 8
B NPT= 381 R0=0.00010000 RMT= 1.1000 Z: 5.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.00000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
0 NUMBER OF SYMMETRY OPERATIONS
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