Only the program qtl can produce splitted partial f-charges. See UG Am 13.08.2012 12:58, schrieb Viktor Zano: > > 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 <mailto: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 <http://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 <mailto: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 <mailto:pblaha at > theochem.tuwien.ac.at> > ------------------------------__----------- > > _________________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.__at <mailto: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> > > > > _______________________________________________ > 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: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/ --------------------------------------------------------------------------