dmila Dobysheva" <lyuk...@mail.ru>
Do: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at>
Wysłane: czwartek, 10 grudzień 2015 12:02:08
Temat: Re: [Wien] Issue with different convergence results and QTL-Bwarnings
I am not an expert in B3LYP, so
09.12.2015 20:57, Michał Wojciechowski wrote:
Currently I’m performing calculations for a chromium magnetic wheel -
Cr_8F_8(O_2CH)_16.
J = (E_FM - E_AFM)/36.
Approach 1.
I start with PBE functional from a command line with:
runsp_lapw -i 50 -ec 0.1 -cc 0.001
The calculations converge
a) Interesting choice of RMTs, but probably not optimal. You should use
setrmt as basis for your choice. It would reduce RMT(H) (0.6) and
increase R(C) a bit, but still make Oxygen 15% larger than C. In
particular the F-spheres are much too small at present. I'd use 2.0/1.6
or 1.9/1.7 for Cr
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