[Wien] configure input file for TETRA

[Viktor Zano]

*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
>>>
>>>
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>>>
>>>
>>
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