Did you look at the structure in XCrySDen? It looks like the O and B
atoms are overlapping. This can indicate that either your structure is
wrong or maybe your material has partial occupancy [
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05007.html ,
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg00226.html
].
On 9/22/2014 10:17 AM, Bing Zhou wrote:
Dear all,
I am puzzled by the extremely small RMT in the following unit cell, did I do
something wrong? could you please check the case.struct and help me out?
Thanks!
Bing
Mi et al, Zn3B7O13Cl
R LATTICE,NONEQUIV.ATOMS: 10161_R3c
MODE OF CALC=RELA unit=bohr
16.133071 16.133071 39.624719 90.000000 90.000000120.000000
ATOM -1: X=0.14634999 Y=0.29415000 Z=0.32700000
MULT= 6 ISPLIT= 8
ATOM -1:X= 0.29415000 Y=0.32700000 Z=0.14634999
ATOM -1:X= 0.64634999 Y=0.82700000 Z=0.79415000
ATOM -1:X= 0.32700000 Y=0.14634999 Z=0.29415000
ATOM -1:X= 0.82700000 Y=0.79415000 Z=0.64634999
ATOM -1:X= 0.79415000 Y=0.64634999 Z=0.82700000
Zn NPT= 781 R0=0.00005000 RMT= 1.3400 Z: 30.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.00000000 Y=0.00000000 Z=0.26670000
MULT= 6 ISPLIT= 8
ATOM -2:X= 0.00000000 Y=0.26670000 Z=0.00000000
ATOM -2:X= 0.50000000 Y=0.76670000 Z=0.50000000
ATOM -2:X= 0.26670000 Y=0.00000000 Z=0.00000000
ATOM -2:X= 0.76670000 Y=0.50000000 Z=0.50000000
ATOM -2:X= 0.50000000 Y=0.50000000 Z=0.76670000
Cl NPT= 781 R0=0.00010000 RMT= 1.2200 Z: 17.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.16450001 Y=0.83470000 Z=0.08310000
MULT= 6 ISPLIT= 8
ATOM -3:X= 0.83470000 Y=0.08310000 Z=0.16450001
ATOM -3:X= 0.66450001 Y=0.58310000 Z=0.33470000
ATOM -3:X= 0.08310000 Y=0.16450001 Z=0.83470000
ATOM -3:X= 0.58310000 Y=0.33470000 Z=0.66450001
ATOM -3:X= 0.33470000 Y=0.66450001 Z=0.58310000
B NPT= 781 R0=0.00010000 RMT= 0.3700 Z: 5.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.10220001 Y=0.89750000 Z=0.97120000
MULT= 6 ISPLIT= 8
ATOM -4:X= 0.89750000 Y=0.97120000 Z=0.10220001
ATOM -4:X= 0.60220001 Y=0.47120000 Z=0.39750000
ATOM -4:X= 0.97120000 Y=0.10220001 Z=0.89750000
ATOM -4:X= 0.47120000 Y=0.39750000 Z=0.60220001
ATOM -4:X= 0.39750000 Y=0.60220001 Z=0.47120000
B NPT= 781 R0=0.00010000 RMT= 0.3700 Z: 5.0
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=0.10170000
MULT= 6 ISPLIT= 8
ATOM -5:X= 0.00000000 Y=0.10170000 Z=0.00000000
ATOM -5:X= 0.50000000 Y=0.60170000 Z=0.50000000
ATOM -5:X= 0.10170000 Y=0.00000000 Z=0.00000000
ATOM -5:X= 0.60170000 Y=0.50000000 Z=0.50000000
ATOM -5:X= 0.50000000 Y=0.50000000 Z=0.60170000
B NPT= 781 R0=0.00010000 RMT= 0.3700 Z: 5.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.00000000 Y=0.00000000 Z=0.98910000
MULT= 6 ISPLIT= 8
ATOM -6:X= 0.00000000 Y=0.98910000 Z=0.00000000
ATOM -6:X= 0.50000000 Y=0.48910000 Z=0.50000000
ATOM -6:X= 0.98910000 Y=0.00000000 Z=0.00000000
ATOM -6:X= 0.48910000 Y=0.50000000 Z=0.50000000
ATOM -6:X= 0.50000000 Y=0.50000000 Z=0.48910000
O NPT= 781 R0=0.00010000 RMT= 0.0900 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 -7: X=0.83969999 Y=0.99970000 Z=0.10500000
MULT= 6 ISPLIT= 8
ATOM -7:X= 0.99970000 Y=0.10500000 Z=0.83969999
ATOM -7:X= 0.33969999 Y=0.60500000 Z=0.49970000
ATOM -7:X= 0.10500000 Y=0.83969999 Z=0.99970000
ATOM -7:X= 0.60500000 Y=0.49970000 Z=0.33969999
ATOM -7:X= 0.49970000 Y=0.33969999 Z=0.60500000
O NPT= 781 R0=0.00010000 RMT= 0.0900 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 -8: X=0.29140000 Y=0.26330000 Z=0.96390000
MULT= 6 ISPLIT= 8
ATOM -8:X= 0.26330000 Y=0.96390000 Z=0.29140000
ATOM -8:X= 0.79140000 Y=0.46390000 Z=0.76330000
ATOM -8:X= 0.96390000 Y=0.29140000 Z=0.26330000
ATOM -8:X= 0.46390000 Y=0.76330000 Z=0.79140000
ATOM -8:X= 0.76330000 Y=0.79140000 Z=0.46390000
O NPT= 781 R0=0.00010000 RMT= 0.0900 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 -9: X=0.19720000 Y=0.97660000 Z=0.91210000
MULT= 6 ISPLIT= 8
ATOM -9:X= 0.97660000 Y=0.91210000 Z=0.19720000
ATOM -9:X= 0.69720000 Y=0.41210000 Z=0.47660000
ATOM -9:X= 0.91210000 Y=0.19720000 Z=0.97660000
ATOM -9:X= 0.41210000 Y=0.47660000 Z=0.69720000
ATOM -9:X= 0.47660000 Y=0.69720000 Z=0.41210000
O NPT= 781 R0=0.00010000 RMT= 0.0900 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=0.69260001 Y=0.76990000 Z=0.02120000
MULT= 6 ISPLIT= 8
ATOM -10:X= 0.76990000 Y=0.02120000 Z=0.69260001
ATOM -10:X= 0.19260001 Y=0.52120000 Z=0.26990000
ATOM -10:X= 0.02120000 Y=0.69260001 Z=0.76990000
ATOM -10:X= 0.52120000 Y=0.26990000 Z=0.19260001
ATOM -10:X= 0.26990000 Y=0.19260001 Z=0.52120000
O NPT= 781 R0=0.00010000 RMT= 0.0900 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
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