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 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > http://pwscf.org/mailman/listinfo/pw_forum > > > > > -- > ---- > Yue-Wen Fang > East China Normal Univ, China > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- ------------------------------------------------------------ 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/