[Wien] input_files

2011-10-14 Thread 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

[Wien] input_files

2011-10-17 Thread 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

[Wien] input_files

2011-10-17 Thread Peter Blaha
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 oc

[Wien] input_files

2011-10-18 Thread Valentina Capogrosso
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 wrote: > You can put in > > i) the s