[Pw_forum] CIF to PWSCF

[Martin]

You can perhaps use the J-ICE online viewer. It can read .cif files and write QE input files. I don't know how much editing you need to do but it is worth a try:

http://j-ice.sourceforge.net/ondemand/index.html

Cheers,
Martin Andersson
University of Copenhagen


On 25 okt 2012, at 18:02, Carlo Nervi <carlo.nervi at unito.it> wrote:

> Another way is to use Moldraw, written by a collegue of mine. It can be 
> downloaded for free from:
> 
> http://www.moldraw.unito.it/
> 
> Moldraw can read cif file and convert, for example, in CRYSTAL format.
> Remember to "Make a cell" before to export. From this format you should 
> be able with a text editor and a minimum of efforts to write a Quantum 
> Espresso compatible input file.
> 
> HTH,
> 	Carlo
> 
> Il 25/10/2012 15.02, Yue-Wen Fang ha scritto:
>> one way is to write a script to convert them!
>> i usually use castep in Materials Studio to convert the CIF files.
>> 
>> Best!
>> 
>> 
>> 2012/10/24 Ben Palmer <benpalmer1983 at gmail.com
>> <mailto:benpalmer1983 at gmail.com>>
>> 
>>    Hi,
>> 
>>    I'm new to pwscf and I'm trying to find the relaxed co-ordinates for an
>>    Iron crystal.  I've been trying to set up the initial crystal from a cif
>>    file.  Is there a way to convert from cif to the pwscf format?
>> 
>>    Thanks
>> 
>>    Ben
>> 
>> 
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>> 
>> 
>> 
>> --
>> ----
>> Yue-Wen Fang
>> East China Normal Univ, China
>> 
>> 
>> 
>> 
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> 
> 
> -- 
> ------------------------------------------------------------
> Prof. Carlo Nervi carlo.nervi at unito.it  Tel:+39 0116707507/8
> Fax: +39 0116707855      -      Dipartimento di Chimica, via
> P. Giuria 7, 10125 Torino, Italy.    http://lem.ch.unito.it/
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