[Wien] mini error

Gerhard Fecher fecher at uni-mainz.de
Mon Jun 27 15:52:03 CEST 2011


In func.f you find that this is the error message for
              muffin-tin radii too large

Ciao
Gerhard

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "Ghosh SUDDHASATTWA [ssghosh at igcar.gov.in]
Gesendet: Montag, 27. Juni 2011 15:18
Bis: 'A Mailing list for WIEN2k users'
Betreff: [Wien] mini error

Dear Wien2k users,
I got the following error when using the command min -j 'run_lapw -I -i 200 -fc 1.0 -p'
'FUNC' -  stop_ifnc_gt_ipo

The case.inM was
NEW1 0.05 0.35      # PORT/NEWT;  tolf, Initial Trust Radius
0.0 0.0 1.0 1.0   #Atom    1 Generated by pairhess
0.0 0.0 1.0 1.0   #Atom    2 Generated by pairhess
0.0 0.0 1.0 1.0   #Atom    3 Generated by pairhess

When I changed the case.inM file to
NEW1 0.1 0.35      # PORT/NEWT;  tolf, Initial Trust Radius
0.0 0.0 1.0 1.0   #Atom    1 Generated by pairhess
0.0 0.0 1.0 1.0   #Atom    2 Generated by pairhess
0.0 0.0 1.0 1.0   #Atom    3 Generated by pairhess

It works fine.

Can anybody suggest the meaning of the error.
SGhosh








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