Re: [Wien] How to speed up a reliable optimization

Thank you once more !! Luis 2017-01-26 11:41 GMT-02:00 Laurence Marks : > N.B., the latest release has some additional controls that allow for a bit > more control of the trust region, e.g. a maximum size. These are in the > README, they are not in the

Re: [Wien] How to speed up a reliable optimization

N.B., the latest release has some additional controls that allow for a bit more control of the trust region, e.g. a maximum size. These are in the README, they are not in the user guide. They should only be used by experts for really nasty to converge problems. --- Professor Laurence Marks

Re: [Wien] How to speed up a reliable optimization

The last two (three) have useful information. They are Mode Size Step Mode is whether the trust region is active; it is off when Newton is shown. Size is the radius of the trust region compared to a full Newton step, for instance 0.5 would mean only half the full radius. Step is the magnitude

Re: [Wien] How to speed up a reliable optimization

A clarification on some terms/types. For certain -eece and probably also +U can stop at what should be called "traps". This is when :DIS and the plane waves (:PLA) are self-consistent, but :MV is not. You can also have a trap where :DIS is small but :PLA is not, and if you start from a converged

Re: [Wien] How to speed up a reliable optimization

Dear Prof. Marks, Just for completeness, in the InP case I am using mBJ and I have checked that during the last 20 regular SCF cycles the steps are changing from :MIX : MSE1 REGULARIZATION: 6.30E-06 GREED: 0.317 Newton 1.00 0.22 to :MIX : MSE1 REGULARIZATION: 4.93E-06 GREED:

Re: [Wien] How to speed up a reliable optimization

Dear Prof. Marks, Thank you very much for your answers ! I am pretty sure that your "intuition" will save a lot of computation time ! Just one last question: I have another system , a supercell formed by 15 InP zinc blend cells along [111] (hexagonal representation of the cubic lattice) and

Re: [Wien] How to speed up a reliable optimization

Inlined is my intuition, which does not have to be completely right. On Wed, Jan 25, 2017 at 11:32 AM, Luis Ogando wrote: > Dear Prof. Marks (and Wien2k community), > >After a recent discussion about "difficult" optimizations in this > mailing list (subject: "Mixer