[Wien] ROTDEF-error

[Daniel Meljanac]

Thank you very much for the quick reply and suggestion.
That did the trick. Problem solved.

Best regards,
Daniel

On 13/07/10 14:50, Stefaan Cottenier wrote:
>
> First shot: after cif2struct, change the 0.6667 that is due to this line
>
> Si1 Si4+ 3 a 0.472(2) 0 0.6667 0.7(3) 1. 0
>
> into 0.6666667  (7 times 6, one times 7). Then run sgroup, and use 
> case.struct_sgroup as your final case.struct.
>
> It might be that sgroup does not recognize the proper symmetry if 
> instead of 2/3 you give 0.6667.
>
> Stefaan
>
>
>
> Daniel Meljanac wrote:
>> Dear Users,
>>
>> I am getting ROTDEF - Error after running DSTART. In the Userguide it 
>> says that
>> "This indicates that in your case.struct file either the positions of 
>> equivalent atoms are not specified correctly (only positive 
>> coordinates allowed!!) or the symmetry operations are wrong." But I 
>> used the input data from a .cif file, which I am attaching.
>>
>> I don't know  how to fix the problem. Could it be that something is 
>> wrong in the .cif file, or I am doing something wrong?
>>
>> Could anybody help me please?Thanks in advance.
>>
>> Best regards,
>> Daniel Meljanac
>>
>> #(C) 2010 by Fachinformationszentrum Karlsruhe. All rights reserved.
>> data_16331-ICSD
>> _database_code_ICSD 16331
>> _audit_creation_date 1980-01-01
>> _audit_update_record 2006-04-01
>> _chemical_name_systematic 'Silicon oxide - alpha'
>> _chemical_formula_structural 'Si O2'
>> _chemical_formula_sum 'O2 Si1'
>> _chemical_name_structure_type Quartz,low
>> _chemical_name_mineral 'Quartz low'
>> _exptl_crystal_density_diffrn 2.64
>> _cell_measurement_temperature 293.
>> #Default value included by FIZ Karlsruhe
>> _cell_measurement_pressure 101.325
>> #Default value included by FIZ Karlsruhe
>> _publ_section_title 'Structure determination of alpha-quartz up to 
>> 68*10exp8 Pa'
>> loop_
>> _citation_id
>> _citation_journal_full
>> _citation_year
>> _citation_journal_volume
>> _citation_page_first
>> _citation_page_last
>> _citation_journal_id_ASTM
>> primary 'Acta Crystallographica B (24,1968-38,1982)' 1979 35 550 555 
>> ACBCAR
>> loop_
>> _publ_author_name
>> 'd'Amour, H.'
>> 'Denner, W.'
>> 'Schulz, H.'
>> _cell_length_a 4.921(1)
>> _cell_length_b 4.921(1)
>> _cell_length_c 5.400(4)
>> _cell_angle_alpha 90.
>> _cell_angle_beta 90.
>> _cell_angle_gamma 120.
>> _cell_volume 113.25
>> _cell_formula_units_Z 3
>> _symmetry_space_group_name_H-M 'P 32 2 1'
>> _symmetry_Int_Tables_number 154
>> loop_
>> _symmetry_equiv_pos_site_id
>> _symmetry_equiv_pos_as_xyz
>> 1 '-x, -x+y, -z+2/3'
>> 2 'x-y, -y, -z+1/3'
>> 3 'y, x, -z'
>> 4 '-x+y, -x, z+1/3'
>> 5 '-y, x-y, z+2/3'
>> 6 'x, y, z'
>> loop_
>> _atom_type_symbol
>> _atom_type_oxidation_number
>> Si4+ 4
>> O2- -2
>> loop_
>> _atom_site_label
>> _atom_site_type_symbol
>> _atom_site_symmetry_multiplicity
>> _atom_site_Wyckoff_symbol
>> _atom_site_fract_x
>> _atom_site_fract_y
>> _atom_site_fract_z
>> _atom_site_B_iso_or_equiv
>> _atom_site_occupancy
>> _atom_site_attached_hydrogens
>> Si1 Si4+ 3 a 0.472(2) 0 0.6667 0.7(3) 1. 0
>> O1 O2- 6 c 0.408(4) 0.265(4) 0.786(2) 1.0(5) 1. 0
>> #End of data_16331-ICSD
>>
>>
>> ------------------------------------------------------------------------
>>
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>
>

-- 
Daniel Meljanac

Rudjer Boskovic Institute
Division of Materials Physics
Laboratory for thin films

Bijenicka 54
HR-10000 Zagreb, Croatia

e-mail: dmeljan at irb.hr
phone:  +385 1 4561 111 (internal 1825)
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