[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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