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

[Maurits W. Haverkort]

Dear Suddhasattwa

If you do not set the Z values of the atoms in the struct file
yourselves, but let wien2k take care of this, then there is no need to
change your struct file to a cif file back to a struct file.

See also the mail of Martin Kroeker (08/02/2011) and or of Peter
(08/03/2011) topic "R0 to big", for the full discussion and solution.

Best wishes
Maurits


On 09/08/2011 05:33 AM, Ghosh SUDDHASATTWA wrote:
>
> 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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>   

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