There are Seven *f* orbitals , I couldn't find them in the possible values of ISPLIT set in case.struct
Victor 2012/8/13 Peter Blaha <pblaha at theochem.tuwien.ac.at> > Instead of writing 5 times to the mailing list (over the weekend) you > should read the UG and > calculate the DOS using the w2web interface: > > check 3.11.2 !!! > > Check 8.1.3: > > jcol specifies the column to be used in the respective QTL-file. 1 means > total, > 2 . . . s, 3 . . . p, . . . The further assignment depends on the value of > ISPLIT > set in case.struct (see sec. 4.3); the respective description can be > found in the header of case.qtl. > > This header of case.qtl is listed in the w2web interface when editing > case.int. > All you have to to is "count properly". > > > > Am 12.08.2012 21:16, schrieb Viktor Zano: > >> Dear Wien2k users >> I'm using Wien2k_10.1. >> I trying to re-calculate DOS for a structure and it seems that the >> "configure *.int" button doesn't work, meaning that I can't have a command >> line to choose the right >> DOS-cases (orbitals). In fact I got a message "configure_int needs input". >> I tried to recalculate DOS of other structures and of a simple structure >> (TiC) and got the same note. >> Of course I can edit it manually (which works fine), but I do not know >> all the codes (for example "1" "1" stand for "1st atom" " S orbital"). >> Where can I get a full list >> of the orbitals (I mainly look for different f orbitals in cubic system). >> How can I fix that "configure *.int" button ? >> Thanks >> >> >> ______________________________**_________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> >> > -- > ------------------------------**----------- > Peter Blaha > Inst. Materials Chemistry, TU Vienna > Getreidemarkt 9, A-1060 Vienna, Austria > Tel: +43-1-5880115671 > Fax: +43-1-5880115698 > email: pblaha at theochem.tuwien.ac.at > ------------------------------**----------- > > ______________________________**_________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120813/db364bad/attachment.htm>