[Pw_forum] CIF to PWSCF

Yue-Wen Fang yuewen.fang at gmail.com
Thu Oct 25 15:02:41 CEST 2012

one way is to write a script to convert them!
i usually use castep in Materials Studio to convert the CIF files.


2012/10/24 Ben Palmer <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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