You can put in i) the structure manually (w2web),
ii) you can use a modified xyz file (see UG xyz2struct) iii) you can use cif2struct (see UG), either with a cif-file or a case.txt file (this will convert a special text file, not a cif file!!) partial occupancies: Fact is, that one position in space can only be occupied by ONE atom. How you model your disorder/partial occupancy depends on you. Most convenient is supercell, but you can generate atomic positions also yourself and put them into an xyz file. However, note: a "cluster of atoms" ???? We use periodic boundary conditions.... Am 14.10.2011 09:30, schrieb Valentina Capogrosso: > Dear Wien2k users, > What kind of input files can I use instead of a > file.cif in order to create the file.struct? > I've also another question about cases of different > occupancies of the same crystallographic site by different > kind of atoms. I read in the mailing list that one way to > overcome this problem is to create supercell, are there > other solutions? for example is it possible to build up a > cluster of atoms and give it as input file.xyz? > Thank you very much in advance. > Best regards > Valentina Capogrosso > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -------------------------------------------------------------------------- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------