[Wien] why the extremely small RMT occurs in the unit cell?
Peter Blaha
pblaha at theochem.tuwien.ac.at
Tue Sep 23 07:42:48 CEST 2014
This is a rhombohedral structure !!! The most common problems are:
For Lattice parameters you need to specify the HEXAGONAL a,a,c
atomic coordinates you need to put them in RHOMBOHEDRAL coordinates
You won't find this information in a "single exp. paper", because nobody mixes
the information like that. Read the UG how to convert from H to R coordinates.
Just count the number of atoms in your cell. For instance I see
6 Zn atoms
6 Cl atoms, ... so this can hardly make Zn"3" B7O13 Cl"1"
and similar for B and O
Am 22.09.2014 18:17, schrieb Bing Zhou:
> 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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--
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Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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