[Wien] ciftbx error: test.cif data_Wien2k_Data line : 22 (New Version of Wien2k)

[Laurence Marks]

cif2struct is very strict with interpretation of cif files, much more
so than most other codes.

Please look at line 22 of the cif file. I suspect that your original
struct file did not have the symmetry elements in it in which case you
will get an empty loop, something like

loop_
_symmetry_equiv_pos_as_xyz
loop_

In which case you need to run through the first part of init_lapw to
generate the symmetry operations.

(If it is not this, just look at the cif file to see what it is.)

2011/9/7 Ghosh SUDDHASATTWA <ssghosh at igcar.gov.in>:
> Dear Wien2k users,
>
> As suggested by Laurence Marks that the new version of Wien2k has a new way
> to find out R0 for heavy elements, so the following commands are to be used
> before the job is initialized.
>
> [sghosh at hn1 AB2_random] x struct2cif
>
> [sghosh at hn1 AB2_random] cif2struct AB2_random.cif
>
>
>
> However, the first command works well, the second command gives the
> following error
>
>
>
> ciftbx error: AB2_random.cif data_Wien2k_Data line:     22
>
> Illegal tag/value construction
>
>
>
> The cif file generated is ok, but I am not sure why the error is coming.
>
> Any suggestions would be helpful
>
>
>
> Suddhasattwa
>
>
>
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>



-- 
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
Research is to see what everybody else has seen, and to think what
nobody else has thought
Albert Szent-Gyorgi