[Wien] gmin and gmax in case.outputd

[Laurence Marks]

As Peter says, it is more appropriate with mixing to remove them as those
very large values are inconsistent.

---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu

On Tue, Aug 13, 2019, 13:00 Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> If I remember correctly, it is on purpose.
>
> For the valence density, all Fourier coefficients beyond GMIN are zero
> because of the PW-expansion of the wave functions up to Kmax.
> If dstart would calculate them when superposing the atomic densities,
> mixer has a hard time to make them zero again.
> On the other hand, the core-density converges much worse than the
> valence density and their F-coeff. are in fact even very large to very
> large K (not really well converging).
>
> Am 13.08.2019 um 06:31 schrieb Gavin Abo:
> > Was the change in SRC_dstart/recpr.f from "if(absk(i).gt.gmin)" to
> > "if(absk(i).gt.gmin.and.lcore.eqv..false.)" for debugging or was there a
> > more technical reason it changed?
> >
> >
> > Difference of recpr.f between WIEN2k 14.2 and 19.1:
> >
> https://urldefense.proofpoint.com/v2/url?u=https-3A__raw.githubusercontent.com_gsabo_WIEN2k-2DPatches_master_19.1_recpr.f.png&d=DwIF-g&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=cxmhQ4Ne7f6WEkU58ebVA6XTRj904Adg_nE4CqcZ5vU&s=E9dUBsMGxBOjefJZw4tL_TRe9cpgnOcZ7nk5dAPSDP8&e=
> >
> >
> > On 7/4/2019 6:49 AM, delamora wrote:
> >> I find a small error in case.outputd
> >> At the beginning of the file I see
> >> =================
> >> gmin =    4.80000
> >> gmax =   12.00000
> >> ...................
> >>        KVEC(        27) =     0    0   -8  4.732978    6
> >>        KVEC(        28) =    -3   -3   -7    4.842637   24
> >> ...................
> >>        KVEC(       271) =     7   -1  -19 11.994038   48
> >>        KVEC(       272) =    11   -1  -17   11.994038   48
> >>         SIZE INCLUDING STAR MEMBERS =       8801
> >>  =>  272 FOURIER COEFFICIENTS CALCULATED UP TO GMIN <=
> >>        272 FOURIER COEFFICIENTS CALCULATED UP TO GMAX
> >>
> >> This last GMIN has the wrong number of "FOURIER COEFFICIENTS", it
> >> gives 272 and it should be 27
> >>
> >> Pablo de la Mora
> >
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> --
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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