t;Lyudmila Dobysheva"
Do: "A Mailing list for WIEN2k users"
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 I am writing about only general
considerations.
The reason may
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 an
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 nicely
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