[Wien] cif2struct

[eagle ying]

Thanks for your advice, Gavin. COD is really useful.
2014-4-7 上午10:29于 "Gavin Abo" <gsabo at crimson.ua.edu>写道：

>  Wikipedia has a list of crystal structure databases at:
>
> http://en.wikipedia.org/wiki/Crystallographic_database#Crystal_structures_2
>
> I like the "Crystallography Open Database (COD)", because unlike ICSD, it
> doesn't cost anything to get the cif files.
>
> On 4/6/2014 8:09 PM, eagle ying wrote:
>
> Thank you very much, Gavin. You have mentioned all the problems I
> encountered. Yes, at first, I used the VESTA, then found it is a little
> inconvenient, I directly input the parameters read from the cif file. We
> can visit Bilbao normally, but not ICSD and CCDC.
> 2014-4-4 下午12:21于 "Gavin Abo" <gsabo at crimson.ua.edu> 写道：
>
>>  I have found that cif2struct doesn't work with some cif formats.
>>
>> You might try VESTA [http://jp-minerals.org/vesta/en/download.html].
>>
>> Sometimes I'm able to open the cif file just fine in VESTA, use
>> File->Export Data, and save as a VESTA cif.  Then, cif2struct usually works
>> with the VESTA cif file.
>>
>> Some space groups are a typical problem for Wien2k users, for example
>> spacegroup 227 [
>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg02061.html].
>> This is because articles and cif files of spacegroup 227 are usually given
>> in the origin 1 setting.
>>
>> In cases when cif2struct fails to convert from one spacegroup setting to
>> another needed for Wien2k (for example, origin 1 to origin 2), you can use
>> VESTA to convert (Edit->Edit Data->Unit Cell, then select the symmetry
>> "Setting") and export a cif in the desired spacegroup setting before doing
>> cif2struct.
>>
>> However, to avoid program conversion errors and to save time, it is
>> sometimes easier just to open the cif file in a text editor and find what
>> the spacegroup, lattice parameters, and atomic positions are, and then
>> enter them directly in the StructGen.  And, if the spacegroup setting needs
>> changed, I first use Bilbao Crystallographic Server's SETSTRU [
>> http://www.cryst.ehu.es/cryst/setstru.html] to do the conversion .
>>
>> Hope that helps and good luck.
>>
>> On 4/3/2014 8:51 PM, leithron at gmail.com wrote:
>>
>> dear users:
>>       while I try to convert a cif file to structfile, an error came out:
>> wrong syntax in _symmetry_equiv_pos_as_xyz: record 49 component 2. Is there
>> any means to fix this?
>>
>>
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