[Wien] configure input file for TETRA

Gavin Abo gsabo at crimson.ua.edu
Mon Aug 13 14:12:34 CEST 2012


Maybe you need to apply the patch to Wien2k 10.1:
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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