[Wien] cif2struct error message

[Laurence Marks]

Works for me, you probably have some control characters embedded in
(use dos2unix).

Note, the cif file is not complete, see
http://journals.iucr.org/services/cif/checkcif.html

On Fri, Apr 1, 2011 at 11:59 AM,  <vielmaj at onid.orst.edu> wrote:
> Thanks for some hints.  I change the cif file to the following below and it
> works not.
>
> -------------------------------------------------------------------------------
> #### CIF created by Crystallographica 2 ####
>
> data_BismuthFerrateIII
>
> _audit_creation_method                    'Crystallographica 2'
> _cell_angle_alpha                         59.99
> _cell_angle_beta                          59.99
> _cell_angle_gamma                         59.99
> _cell_formula_units_Z                     2
> _cell_length_a                            5.5
> _cell_length_b                            5.5
> _cell_length_c                            5.5
> _cell_volume                              117.618
> _cgraph_title                            'Bismuth Ferrate(III)'
> _chemical_formula_sum                    'Bi (Fe O3)'
> _symmetry_space_group_name_H-M           'R 3 c'
> _symmetry_space_group_name_Hall          ' P 3* -2n'
>
> loop_
> _symmetry_equiv_pos_as_xyz
>        'x, y, z'
>        'z, x, y'
>        'y, z, x'
>        'y+1/2, x+1/2, z+1/2'
>        'x+1/2, z+1/2, y+1/2'
>        'z+1/2, y+1/2, x+1/2'
>
> loop_
> _atom_site_label
> _atom_site_type_symbol
> _atom_site_fract_x
> _atom_site_fract_y
> _atom_site_fract_z
> _atom_site_U_iso_or_equiv
> _atom_site_thermal_displace_type
> _atom_site_occupancy
> Bi1 Bi3+ 0 0 0 0 Uiso 1
> Fe1 Fe3+ 0.228 0.228 0.228 0 Uiso 1
> O1 O2- 0.542 0.942 0.368 0 Uiso 1
>
> #### End of Crystallographic Information File ####
>
> --------------------------------------------------------------------------------
> Quoting Laurence Marks <L-marks at northwestern.edu>:
>
>> The CIF dictionary in Wien2k is an old, official (and somewhat strict)
>> version. I suggest editing the " ' " which look odd to me, maybe also
>> check with standard CIF validation software.
>>
>> On Fri, Apr 1, 2011 at 11:08 AM,  <vielmaj at onid.orst.edu> wrote:
>>>
>>> I have a problem trying to convert a cif file to a struct file.  Here is
>>> the
>>> contents of my cif file.
>>>
>>>
>>> --------------------------------------------------------------------------------
>>> #### CIF created by Crystallographica 2 ####
>>>
>>> data_BismuthFerrateIII
>>>
>>> _audit_creation_method                    'Crystallographica 2'
>>> _cell_angle_alpha                         59.99
>>> _cell_angle_beta                          59.99
>>> _cell_angle_gamma                         59.99
>>> _cell_formula_units_Z                     2
>>> _cell_length_a                            5.5
>>> _cell_length_b                            5.5
>>> _cell_length_c                            5.5
>>> _cell_volume                              117.618
>>> _cgraph_comments                         'First principles study of the
>>> multiferroics Bi Fe O3. Bi2
>>>     Fe Cr O6. and Bi Cr O3: Structure. polarization. and
>>>     magnetic ordering temperature
>>> '
>>> _cgraph_title                            'Bismuth Ferrate(III)'
>>> _chemical_formula_sum                    'Bi (Fe O3)'
>>> _symmetry_space_group_name_H-M           'R 3 c'
>>> _symmetry_space_group_name_Hall          ' P 3* -2n'
>>>
>>> loop_
>>>        _symmetry_equiv_pos_as_xyz
>>>        'x, y, z'
>>>        'z, x, y'
>>>        'y, z, x'
>>>        'y+1/2, x+1/2, z+1/2'
>>>        'x+1/2, z+1/2, y+1/2'
>>>        'z+1/2, y+1/2, x+1/2'
>>>
>>> loop_
>>>        _atom_site_label
>>>        _atom_site_type_symbol
>>>        _atom_site_fract_x
>>>        _atom_site_fract_y
>>>        _atom_site_fract_z
>>>        _atom_site_U_iso_or_equiv
>>>        _atom_site_thermal_displace_type
>>>        _atom_site_occupancy
>>>        Bi1 Bi3+ 0 0 0 0 Uiso 1
>>>        Fe1 Fe3+ 0.228 0.228 0.228 0 Uiso 1
>>>        O1 O2- 0.542 0.942 0.368 0 Uiso 1
>>>
>>> _eof
>>>
>>> #### End of Crystallographic Information File ####
>>>
>>>
>>> --------------------------------------------------------------------------------
>>>
>>> When I run cif2struct BiFeO3.cif I get the following errors
>>>
>>>  ciftbx warning: BiFeO3R.cif data_BismuthFerrateIII line:     14
>>>  Quoted string not closed
>>>  ciftbx error: BiFeO3R.cif data_BismuthFerrateIII line:     15
>>>  Illegal tag/value construction
>>>
>>>
>>> I should note that I was able to convert this cif file for a VASP input,
>>> so
>>> I know the cif file works.
>>>
>>> Jason
>>> _______________________________________________
>>> 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
>> Chair, Commission on Electron Crystallography of IUCR
>> www.numis.northwestern.edu/
>> Research is to see what everybody else has seen, and to think what
>> nobody else has thought
>> Albert Szent-Györgi
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>
>
> _______________________________________________
> 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
Chair, Commission on Electron Crystallography of IUCR
www.numis.northwestern.edu/
Research is to see what everybody else has seen, and to think what
nobody else has thought
Albert Szent-Györgi