[Wien] scf convergence problem of hematite slab
Laurence Marks
L-marks at northwestern.edu
Tue Apr 22 15:20:55 CEST 2008
You did not go through all the steps of the initialization -- at the
bottom of your struct file you have 0 symmetry elements.
Go back and do it again. Use MSEC mixing which you have in 7.3
On Tue, Apr 22, 2008 at 7:44 AM, swati chaudhury <swati at rcais.res.in> wrote:
> Dear all Wien users,
> I am in very common scf convergence problem with nonmagnetic
> hematite slab. Details of inputs are given below:
> 13 GGA, Cut-off = -9.0 RmtKmax = 5.50, Global E-parameter = 0.30
> Emin = -9.0, Emax = 2.5 Mixing factor = 0.40
> Gmax =14.0, K-points = 1
> (2 2 1) type of supercell with 15 bohr slab in the z-direction.
> I have performed many calculations with changing mixing factor 0.40 to 0.10,
> 0.01; global E-parameter 0.35, 8 K-points, mixing pattern PRATT rather than
> BROYD, GAUSS rather than TETRA ( evel 0.002 )in case.in2 file. But any
> combination does not help to solve the convergence problem. What will I do
> now? Please suggest.
> Structure file has been attached with this letter.
> I have used wien_07.3 version.
> Thanks in advance.
> Regards.
> swati
>
> hem_15slab_super
> H LATTICE,NONEQUIV.ATOMS:120
> MODE OF CALC=RELA unit=ang
> 19.029550 19.029550 40.927053 90.000000 90.000000120.000000
> ATOM 1: X=0.33333334 Y=0.16666666 Z=0.11735692
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.11735692
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.11735692
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.11735692
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.53968643
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.53968643
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.53968643
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.53968643
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.32852168
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.32852168
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.32852168
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.32852168
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.19939021
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.19939021
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.19939021
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.19939021
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.62171971
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.62171971
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.62171971
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.62171971
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.41055496
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.41055496
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.41055496
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.41055496
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.51613734
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.51613734
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.51613734
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.51613734
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.30497258
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.30497258
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.30497258
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.30497258
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.09380783
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.09380783
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.09380783
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.09380783
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.43410405
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.43410405
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.43410405
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.43410405
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.22293930
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.22293930
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.22293930
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.22293930
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.01177455
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.01177455
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.01177455
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.01177455
> MULT= 1 ISPLIT= 8
> Fe NPT= 781 R0=0.00010000 RMT= 1.9500 Z: 26.0
> 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=0.26395594
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.26395594
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.26395594
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.26395594
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.05279119
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.05279119
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.05279119
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.05279119
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.47512069
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.47512069
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.47512069
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.47512069
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.26395594
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.26395594
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.26395594
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.26395594
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.05279119
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.05279119
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.05279119
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.05279119
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.47512069
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.47512069
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.47512069
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.47512069
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.26395594
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.26395594
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.26395594
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.26395594
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.05279119
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.05279119
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.05279119
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.05279119
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.47512069
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.47512069
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.47512069
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.47512069
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.36953831
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.36953831
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.36953831
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.36953831
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.15837356
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.15837356
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.15837356
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.15837356
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.58070307
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.58070307
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.58070307
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.58070307
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.15837356
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.15837356
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.15837356
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.15837356
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.58070307
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.58070307
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.58070307
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.58070307
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.36953831
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.36953831
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.36953831
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.36953831
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.36953831
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.36953831
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.36953831
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.36953831
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.15837356
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.15837356
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.15837356
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.15837356
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.58070307
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.58070307
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.58070307
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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=0.58070307
> MULT= 1 ISPLIT= 8
> O NPT= 781 R0=0.00010000 RMT= 1.7300 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
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>
--
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
Web: www.numis.northwestern.edu
Commission on Electron Diffraction of IUCR
www.numis.northwestern.edu/IUCR_CED
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