[Wien] configure input file for TETRA

[Peter Blaha]

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
>
>
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>
>     --
>     ------------------------------__-----------
>     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>
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-- 

                                       P.Blaha
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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/
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