Dear Prof. Marks (and Wien2k community),
After a recent discussion about "difficult" optimizations in this
mailing list (subject: "Mixer surprise when using PBE0 hybrid on-site
functional"), I would like ask you for an advice.
I have a system with:
* 5 rings with C, H and N atoms
* 100 atoms with P1 symmetry
* the rings are out of a plane
* vacuum along y and z
I know that this is a very hard optimization problem, so I would like to
kindly ask:
1) Do you believe that MSEC3a will work better than MSR1a in such a case ?
2) Do you recommend using -it, -vec2pratt and -noHinv options with run_lapw
?
3) Should I reduce TRUST to 0.5 (I am using LDA and experimental values for
the initial atomic positions) ?
4) Should I use SLOW in case.inm ?
Many thanks in advance.
All the best,
Luis
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