[Wien] configure input file for TETRA

[Peter Blaha]

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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>

-- 
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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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