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 >> >> >> _______________________________________________ >> 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/ > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121027/f43cb7b3/attachment.html
