[Wien] configure input file for TETRA
j.maibam_official at yahoo.com
Sun Aug 12 13:34:01 CEST 2012
Dear sir, using wien2k in windows xp might be reported earlier, but to me this is the first time. How did you install? Would you please let me know all the steps you have done?
From: Viktor Zano <zanov at post.bgu.ac.il>
To: Wien2k mailing list <wien at zeus.theochem.tuwien.ac.at>
Sent: Sunday, 12 August 2012 2:54 PM
Subject: [Wien] configure input file for TETRA
Dear Wien2k users
I'm using Wien2k_10.1 on windows XP.
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). I didn't find it in the useguide!
How can I fix that
"configure *.int" button ?
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