[Wien] High accuracy calculations

[Laurence Marks]

Let me give a different answer.

To perform a high accuracy calculation...use a high accuracy functional.

The technical convergence of, for instance, energy at a level of 0.01
eV/atom is easy, and the default parameters are close to good enough in
most cases. (Phonons may require some care.)

The accuracy of some functionals is an order of magnitude larger than this,
i.e. 0.1eV/atom or worse.

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

On Fri, Apr 13, 2018, 9:29 AM Gavin Abo <gsabo at crimson.ua.edu> wrote:

> Regarding the SupplMat-WIEN2k.pdf at
>
>
> https://urldefense.proofpoint.com/v2/url?u=https-3A__molmod.ugent.be_deltacodesdft&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=i1cULin_bn1tXhun33udTWyfJa5a0DXu_AhUGpJF-9E&s=d8WhT1rs3NF5IudCJnDFvFy87W1MFRyRUoXvlFeoo20&e=
>
> I could be wrong, but it seems to be referring to lnsmax and lmax in
> case.in1 and GMAX in case.in2 as seen in the WIEN2k usersguide [
>
> https://urldefense.proofpoint.com/v2/url?u=http-3A__susi.theochem.tuwien.ac.at_reg-5Fuser_textbooks_usersguide.pdf&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=i1cULin_bn1tXhun33udTWyfJa5a0DXu_AhUGpJF-9E&s=9xncYwixf_vmWq4iLvqt1Ac_1AZDwTlEHL8FHaao_20&e=
> ].
>
>
> On 4/13/2018 3:33 AM, Nils Longshower wrote:
> > Hi!
> >
> > I have a question on some parameters to increase accuracy. In the
> > supplementary materials for the delta tests, the following parameters
> > are listed:
> >
> > * largest l-value of nonspherical Hamiltonian and overlap matrix
> >
> > * elements inside the spheres largest l-value in expansion of density
> > and potential
> >
> > * largest vector in Fourier expansion of charge density
> >
> >
> >
> > Where do I set these parameters?
> >
> >
> > Best,
> > Nils
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