[xcrysden] viewing problem of slab
Peter Blaha
pblaha at theochem.tuwien.ac.at
Fri Jan 11 10:44:49 CET 2008
It works without problem on my system (xcrysden1.4.1)
swati chaudhury schrieb:
>
> Dear all users,
> I have used xcrysden almost two years. I never face such kind of
> problem.I have generated (2 2 1) supercell of Al2O3 with vaccum slab 20
> bohr in Z-direction.When I go to the Al2O3_super.struct through
> xcrysden,no oxygen atoms can be seen in the picture.In addition number
> of Al atom is also less.I can't identify what is wrong with the
> structure file in xcrysden? Please point out the problem and suggest the
> solution.The structure file has been attached with this letter.
> Please help me.
> Thanks in advance.
> Swati.
>
>
> ------------------------------------------------------------------------
>
> A4
> H LATTICE,NONEQUIV. ATOMS120
> MODE OF CALC=RELA unit=ang
> 18.000026 18.000026 44.572497 90.000000 90.000000120.000000
> ATOM 1: X=0.33333334 Y=0.16666666 Z=0.10212883
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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=0.83333334 Y=0.16666666 Z=0.10212883
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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=0.33333334 Y=0.66666666 Z=0.10212883
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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=0.83333334 Y=0.66666666 Z=0.10212883
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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=0.00000000 Y=0.00000000 Z=0.46965737
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 6: X=0.50000000 Y=0.00000000 Z=0.46965737
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 7: X=0.00000000 Y=0.50000000 Z=0.46965737
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 8: X=0.50000000 Y=0.50000000 Z=0.46965737
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 9: X=0.16666666 Y=0.33333334 Z=0.28589310
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 10: X=0.66666666 Y=0.33333334 Z=0.28589310
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 11: X=0.16666666 Y=0.83333334 Z=0.28589310
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 12: X=0.66666666 Y=0.83333334 Z=0.28589310
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 13: X=0.16666666 Y=0.33333334 Z=0.17351758
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 14: X=0.66666666 Y=0.33333334 Z=0.17351758
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 15: X=0.16666666 Y=0.83333334 Z=0.17351758
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 16: X=0.66666666 Y=0.83333334 Z=0.17351758
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 17: X=0.33333334 Y=0.16666666 Z=0.54104611
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 18: X=0.83333334 Y=0.16666666 Z=0.54104611
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 19: X=0.33333334 Y=0.66666666 Z=0.54104611
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 20: X=0.83333334 Y=0.66666666 Z=0.54104611
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 21: X=0.00000000 Y=0.00000000 Z=0.35728184
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 22: X=0.50000000 Y=0.00000000 Z=0.35728184
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 23: X=0.00000000 Y=0.50000000 Z=0.35728184
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 24: X=0.50000000 Y=0.50000000 Z=0.35728184
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 25: X=0.16666666 Y=0.33333334 Z=0.44916398
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 26: X=0.66666666 Y=0.33333334 Z=0.44916398
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 27: X=0.16666666 Y=0.83333334 Z=0.44916398
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 28: X=0.66666666 Y=0.83333334 Z=0.44916398
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 29: X=0.33333334 Y=0.16666666 Z=0.26539971
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 30: X=0.83333334 Y=0.16666666 Z=0.26539971
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 31: X=0.33333334 Y=0.66666666 Z=0.26539971
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 32: X=0.83333334 Y=0.66666666 Z=0.26539971
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 33: X=0.00000000 Y=0.00000000 Z=0.08163544
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 34: X=0.50000000 Y=0.00000000 Z=0.08163544
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 35: X=0.00000000 Y=0.50000000 Z=0.08163544
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 36: X=0.50000000 Y=0.50000000 Z=0.08163544
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 37: X=0.33333334 Y=0.16666666 Z=0.37777523
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 38: X=0.83333334 Y=0.16666666 Z=0.37777523
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 39: X=0.33333334 Y=0.66666666 Z=0.37777523
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 40: X=0.83333334 Y=0.66666666 Z=0.37777523
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 41: X=0.00000000 Y=0.00000000 Z=0.19401096
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 42: X=0.50000000 Y=0.00000000 Z=0.19401096
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 43: X=0.00000000 Y=0.50000000 Z=0.19401096
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 44: X=0.50000000 Y=0.50000000 Z=0.19401096
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 45: X=0.16666666 Y=0.33333334 Z=0.01024670
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 46: X=0.66666666 Y=0.33333334 Z=0.01024670
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 47: X=0.16666666 Y=0.83333334 Z=0.01024670
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 48: X=0.66666666 Y=0.83333334 Z=0.01024670
> MULT= 1 ISPLIT= 8
> Al NPT= 781 R0=0.00010000 RMT= 1.6600 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 49: X=0.16666666 Y=0.48645834 Z=0.22970534
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 50: X=0.66666666 Y=0.48645834 Z=0.22970534
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 51: X=0.16666666 Y=0.98645834 Z=0.22970534
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 52: X=0.66666666 Y=0.98645834 Z=0.22970534
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 53: X=0.33333334 Y=0.31979167 Z=0.04594107
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 54: X=0.83333334 Y=0.31979167 Z=0.04594107
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 55: X=0.33333334 Y=0.81979167 Z=0.04594107
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 56: X=0.83333334 Y=0.81979167 Z=0.04594107
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 57: X=0.00000000 Y=0.15312500 Z=0.41346961
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 58: X=0.50000000 Y=0.15312500 Z=0.41346961
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 59: X=0.00000000 Y=0.65312500 Z=0.41346961
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 60: X=0.50000000 Y=0.65312500 Z=0.41346961
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 61: X=0.01354166 Y=0.18020833 Z=0.22970534
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 62: X=0.51354166 Y=0.18020833 Z=0.22970534
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 63: X=0.01354166 Y=0.68020833 Z=0.22970534
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 64: X=0.51354166 Y=0.68020833 Z=0.22970534
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 65: X=0.18020833 Y=0.01354166 Z=0.04594107
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 66: X=0.68020833 Y=0.01354166 Z=0.04594107
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 67: X=0.18020833 Y=0.51354166 Z=0.04594107
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 68: X=0.68020833 Y=0.51354166 Z=0.04594107
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 69: X=0.34687500 Y=0.34687500 Z=0.41346961
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 70: X=0.84687500 Y=0.34687500 Z=0.41346961
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 71: X=0.34687500 Y=0.84687500 Z=0.41346961
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 72: X=0.84687500 Y=0.84687500 Z=0.41346961
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 73: X=0.31979167 Y=0.33333334 Z=0.22970534
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 74: X=0.81979167 Y=0.33333334 Z=0.22970534
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 75: X=0.31979167 Y=0.83333334 Z=0.22970534
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 76: X=0.81979167 Y=0.83333334 Z=0.22970534
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 77: X=0.48645834 Y=0.16666666 Z=0.04594107
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 78: X=0.98645834 Y=0.16666666 Z=0.04594107
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 79: X=0.48645834 Y=0.66666666 Z=0.04594107
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 80: X=0.98645834 Y=0.66666666 Z=0.04594107
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 81: X=0.15312500 Y=0.00000000 Z=0.41346961
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 82: X=0.65312500 Y=0.00000000 Z=0.41346961
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 83: X=0.15312500 Y=0.50000000 Z=0.41346961
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 84: X=0.65312500 Y=0.50000000 Z=0.41346961
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 85: X=0.33333334 Y=0.01354166 Z=0.32158747
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 86: X=0.83333334 Y=0.01354166 Z=0.32158747
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 87: X=0.33333334 Y=0.51354166 Z=0.32158747
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 88: X=0.83333334 Y=0.51354166 Z=0.32158747
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 89: X=0.15312500 Y=0.15312500 Z=0.13782320
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 90: X=0.65312500 Y=0.15312500 Z=0.13782320
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 91: X=0.15312500 Y=0.65312500 Z=0.13782320
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 92: X=0.65312500 Y=0.65312500 Z=0.13782320
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 93: X=0.31979167 Y=0.48645834 Z=0.50535174
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 94: X=0.81979167 Y=0.48645834 Z=0.50535174
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 95: X=0.31979167 Y=0.98645834 Z=0.50535174
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 96: X=0.81979167 Y=0.98645834 Z=0.50535174
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 97: X=0.00000000 Y=0.34687500 Z=0.13782320
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 98: X=0.50000000 Y=0.34687500 Z=0.13782320
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 99: X=0.00000000 Y=0.84687500 Z=0.13782320
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 100: X=0.50000000 Y=0.84687500 Z=0.13782320
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 101: X=0.16666666 Y=0.18020833 Z=0.50535174
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 102: X=0.66666666 Y=0.18020833 Z=0.50535174
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 103: X=0.16666666 Y=0.68020833 Z=0.50535174
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 104: X=0.66666666 Y=0.68020833 Z=0.50535174
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 105: X=0.48645834 Y=0.31979167 Z=0.32158747
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 106: X=0.98645834 Y=0.31979167 Z=0.32158747
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 107: X=0.48645834 Y=0.81979167 Z=0.32158747
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 108: X=0.98645834 Y=0.81979167 Z=0.32158747
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 109: X=0.18020833 Y=0.16666666 Z=0.32158747
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 110: X=0.68020833 Y=0.16666666 Z=0.32158747
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 111: X=0.18020833 Y=0.66666666 Z=0.32158747
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 112: X=0.68020833 Y=0.66666666 Z=0.32158747
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 113: X=0.34687500 Y=0.00000000 Z=0.13782320
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 114: X=0.84687500 Y=0.00000000 Z=0.13782320
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 115: X=0.34687500 Y=0.50000000 Z=0.13782320
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 116: X=0.84687500 Y=0.50000000 Z=0.13782320
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 117: X=0.01354166 Y=0.33333334 Z=0.50535174
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 118: X=0.51354166 Y=0.33333334 Z=0.50535174
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 119: X=0.01354166 Y=0.83333334 Z=0.50535174
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 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 120: X=0.51354166 Y=0.83333334 Z=0.50535174
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.0
> 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
>
>
> ------------------------------------------------------------------------
>
> _______________________________________________
> XCrySDen mailing list
> XCrySDen at democritos.it
> http://www.democritos.it/mailman/listinfo/xcrysden
--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/
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