[Ifeffit] feff6L and path finder limit
Stefano Ciurli
stefano.ciurli at unibo.it
Wed Aug 10 15:44:56 CDT 2005
Hi all,
the recent messages on error messages written by the feff6L module of
artemis prompted me to pose the following question here. Since the
very first trials with the program, last year, every time I run feff
using a feff.inp file derived from a structural model that includes
the metal ion and the few amino acids that would act as ligands to
it, I get error messages of the type I am including here. Is there
something wrong or is everything Ok and I should disregard the
messages?
Regards
Stefano
phase shifts for unique potential 0
Hard tests failed in fovrg.
Muffin-tin radius may be too large; coordination number too small.
phase shifts for unique potential 1
Hard tests failed in fovrg.
Muffin-tin radius may be too large; coordination number too small.
phase shifts for unique potential 2
Hard tests failed in fovrg.
Muffin-tin radius may be too large; coordination number too small.
phase shifts for unique potential 3
Hard tests failed in fovrg.
Muffin-tin radius may be too large; coordination number too small.
phase shifts for unique potential 4
Hard tests failed in fovrg.
Muffin-tin radius may be too large; coordination number too small.
phase shifts for unique potential 5
Hard tests failed in fovrg.
Muffin-tin radius may be too large; coordination number too small.
phase shifts for unique potential 6
Hard tests failed in fovrg.
Muffin-tin radius may be too large; coordination number too small.
phase shifts for unique potential 7
Hard tests failed in fovrg.
Muffin-tin radius may be too large; coordination number too small.
Preparing plane wave scattering amplitudes...
nncrit in prcrit 9
Searching for paths...
WARNING in PATHS Module:
rmax > distance to most distant atom.
Some paths may be missing.
rmax, ratx 6.00000 5.87504
Rmax 6.0000 keep and heap limits 0.0000000 0.0000000
Preparing neighbor table
nfound nheap nheapx nsc r
Paths found 701 (nheapx, nbx 180 8)
Eliminating path degeneracies...
Plane wave chi amplitude filter 2.50%
Unique paths 153, total paths 264
--
____________________________________________
Stefano Ciurli
Professor of Chemistry
Laboratory of Bioinorganic Chemistry
Department of Agro-Environmental Science and Technology
University of Bologna
Viale Giuseppe Fanin, 40
I-40127 Bologna
Italy
Phone: +39-051-209-6204
Fax: +39-051-209-6203
"Fatti non foste a viver come bruti,
ma per seguir virtute e canoscenza"
Dante Alighieri - Inferno - Canto XXVI
"Ihr seid bestimmt, nicht Tieren gleich zu leben,
Nein, Tugend zu erringen und Erkenntnis"
"Ye were not form'd to live the life of brutes,
But virtue to pursue and knowledge high"
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