[Wien] Space group 185 HoMnO3
John Rundgren
jru at kth.se
Tue Jan 12 16:28:21 CET 2010
Dear All,
When w2web is applied to HoMnO3.cif (space group 185, 30 atoms/UC), it
generates HoMnO3.struct (46 atoms/UC), see Attachments. The .struct
entries are,
O1 MULT=2
O2 12 (4 are correct, the rest are repetitions)
O3 6
O4 6
Mn 6
Ho1 2
Ho2 12 (4 are correct, the rest are repetitions).
As a consequence, CrysDen is embarrassed and goes terribly slow. When I
clean up HoMnO3.struct manually, XCrysden is quick as usual.
However, when I make "initialize calc.", w2web goes back to the
incorrect structure. It starts calculating NN distances between Ho2 and
itself, which are, of course, equal to zero. Stop.
How can one make w2web understand HoMno3.cif ?
Thanks in advance,
John
--
John Rundgren
Department of Theoretical Physics, AlbaNova University Center,
Royal Institute of Technology (KTH), SE-10691 Stockholm, Sweden
fax +46 8 5537 8216, voice +46 8 5537 8171,
home page http://www.theophys.kth.se/~jru
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data_XXXX
_audit_creation_method 'Created with Diamond v2.0'
_audit_creation_date 09-07-07
_audit_update_record 09-07-07
_chemical_formula_sum 'O18 Mn6 Ho6'
_chemical_formula_weight 1607.199
_cell_length_a 6.1400
_cell_length_b 6.1400
_cell_length_c 11.4096
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 120.000
_cell_volume 372.5
_symmetry_int_tables_number 185
_symmetry_space_group_name_H-M 'P 63 c m'
_symmetry_space_group_name_Hall 'P_6c_-2'
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
O -2.000 1.200
Mn 3.000 1.200
Ho 3.000 1.200
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
O O 0.0000 0.0000 0.2264 ? 2 a ? d ? ?
O O 0.3333 0.6667 0.2670 ? 4 b ? d ? ?
O O 0.3577 0.0000 0.0841 ? 6 c ? d ? ?
O O 0.3068 0.0000 0.4106 ? 6 c ? d ? ?
Mn Mn 0.3288 0.0000 0.2492 ? 6 c ? d ? ?
Ho Ho 0.0000 0.0000 0.5229 ? 2 a ? d ? ?
Ho Ho 0.3333 0.6667 0.4813 ? 4 b ? d ? ?
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HoMnO3
H LATTICE,NONEQUIV.ATOMS: 7185_P63cm
MODE OF CALC=RELA unit=bohr
11.602918 11.602918 21.561019 90.000000 90.000000120.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.22640000
MULT= 2 ISPLIT= 8
ATOM -1:X= 0.00000000 Y=0.00000000 Z=0.72640000
O NPT= 781 R0=0.00010000 RMT= 1.4930 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 -2: X=0.33330000 Y=0.66670000 Z=0.26700000
MULT=12 ISPLIT= 8
ATOM -2:X= 0.66660000 Y=0.33330000 Z=0.76700000
ATOM -2:X= 0.66670000 Y=0.33330000 Z=0.26700000
ATOM -2:X= 0.33330000 Y=0.66660000 Z=0.26700000
ATOM -2:X= 0.33340000 Y=0.66670000 Z=0.76700000
ATOM -2:X= 0.66670000 Y=0.33330000 Z=0.76700000
ATOM -2:X= 0.66670000 Y=0.33340000 Z=0.26700000
ATOM -2:X= 0.33340000 Y=0.66670000 Z=0.26700000
ATOM -2:X= 0.33330000 Y=0.66670000 Z=0.76700000
ATOM -2:X= 0.66670000 Y=0.33340000 Z=0.76700000
ATOM -2:X= 0.66660000 Y=0.33330000 Z=0.26700000
ATOM -2:X= 0.33330000 Y=0.66660000 Z=0.76700000
O NPT= 781 R0=0.00010000 RMT= 1.5090 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 -3: X=0.35770000 Y=0.00000000 Z=0.08410000
MULT= 6 ISPLIT= 8
ATOM -3:X= 0.35770000 Y=0.35770000 Z=0.58410000
ATOM -3:X= 0.00000000 Y=0.35770000 Z=0.08410000
ATOM -3:X= 0.64230000 Y=0.00000000 Z=0.58410000
ATOM -3:X= 0.64230000 Y=0.64230000 Z=0.08410000
ATOM -3:X= 0.00000000 Y=0.64230000 Z=0.58410000
O NPT= 781 R0=0.00010000 RMT= 1.5198 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 -4: X=0.30680000 Y=0.00000000 Z=0.41060000
MULT= 6 ISPLIT= 8
ATOM -4:X= 0.30680000 Y=0.30680000 Z=0.91060000
ATOM -4:X= 0.00000000 Y=0.30680000 Z=0.41060000
ATOM -4:X= 0.69320000 Y=0.00000000 Z=0.91060000
ATOM -4:X= 0.69320000 Y=0.69320000 Z=0.41060000
ATOM -4:X= 0.00000000 Y=0.69320000 Z=0.91060000
O NPT= 781 R0=0.00010000 RMT= 1.4876 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 -5: X=0.32880000 Y=0.00000000 Z=0.24920000
MULT= 6 ISPLIT= 8
ATOM -5:X= 0.32880000 Y=0.32880000 Z=0.74920000
ATOM -5:X= 0.00000000 Y=0.32880000 Z=0.24920000
ATOM -5:X= 0.67120000 Y=0.00000000 Z=0.74920000
ATOM -5:X= 0.67120000 Y=0.67120000 Z=0.24920000
ATOM -5:X= 0.00000000 Y=0.67120000 Z=0.74920000
Mn NPT= 781 R0=0.00005000 RMT= 1.8853 Z: 25.0
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=0.52290000
MULT= 2 ISPLIT= 8
ATOM -6:X= 0.00000000 Y=0.00000000 Z=0.02290000
Ho NPT= 781 R0=0.00001000 RMT= 2.0724 Z: 67.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.33330000 Y=0.66670000 Z=0.48130000
MULT=12 ISPLIT= 8
ATOM -7:X= 0.66660000 Y=0.33330000 Z=0.98130000
ATOM -7:X= 0.66670000 Y=0.33330000 Z=0.48130000
ATOM -7:X= 0.33330000 Y=0.66660000 Z=0.48130000
ATOM -7:X= 0.33340000 Y=0.66670000 Z=0.98130000
ATOM -7:X= 0.66670000 Y=0.33330000 Z=0.98130000
ATOM -7:X= 0.66670000 Y=0.33340000 Z=0.48130000
ATOM -7:X= 0.33340000 Y=0.66670000 Z=0.48130000
ATOM -7:X= 0.33330000 Y=0.66670000 Z=0.98130000
ATOM -7:X= 0.66670000 Y=0.33340000 Z=0.98130000
ATOM -7:X= 0.66660000 Y=0.33330000 Z=0.48130000
ATOM -7:X= 0.33330000 Y=0.66660000 Z=0.98130000
Ho NPT= 781 R0=0.00001000 RMT= 2.0700 Z: 67.0
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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