[Wien] input_files
Dear Prof. Blaha, thank you very much for you reply. I solved the problem of partial occupancy using the virtual crystal approximation and now it seems working. Best regards. Valentina Capogrosso On Mon, 17 Oct 2011 09:42:13 +0200 Peter Blaha pblaha at theochem.tuwien.ac.at wrote: 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.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
[Wien] input_files
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] input_files
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.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] input_files
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
