[Pw_forum] CIF to PWSCF

[Carlo Nervi]

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
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