[Wien] configure input file for TETRA

[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>

> 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
>>
>>
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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
> ------------------------------**-----------
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