*Although is sounds very reasonball, I tried with another browser (Chrome) and still have that problem!!!* *I didn't a real full answer, this is from the manual:*
*case.qtl Contains eigenvalues and corresponding partial charges (bandwise) in a form suitable for tetra and band structure plots with ?band character?. The decomposition of these charges is controlled by ISPLIT in case.struct.* * * *isplit this is just an output-option and is used to specify the decomposition of the lm-like charges into irreducible representations, useful for interpretation in* *case.qtl). This parameter is automatically set by symmetry:* *0 no split of l-like charge* *1 p-z, (p-x, p-y) e.g.:hcp* *2 e-g, t-2g of d-electrons e.g.:cubic* *3 d-z2, (d-xy,d-x2y2), (d-xz,dyz) e.g.:hcp* *4 combining option 1 and 3 e.g.:hcp* *5 all d symmetries separate* *6 all p symmetries separate* *8 combining option 5 and 6* *-2 d-z2, d-x2y2, d-xy, (d-xz,d-yz)* *88 split lm like charges (for telnes)* *99 calculate cross-terms (for telnes)* * * *Which isplit do I use?* *Thanks* 2012/8/13 Gavin Abo <gsabo at crimson.ua.edu> > Maybe you need to apply the patch to Wien2k 10.1: > http://zeus.theochem.tuwien.**ac.at/pipermail/wien/2012-** > April/016673.html<http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-April/016673.html> > > > >> 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> >>> >>> >> > ______________________________**_________________ > 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/20120820/777c29ee/attachment.htm>