[Wien] generalized regular k-point grids

[Laurence Marks]

Also, are your differences from one scf or did you converge? Often when
converged the differences in meshes are much less in my experience.

N.B., you can check forces at the bottom of case.scf2 to ensure that you
have the appropriate symmetry.

--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what
nobody else has thought" Albert Szent-Györgyi

On Thu, Oct 14, 2021, 8:07 AM Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> Hi,
>
> Yes, WIEN2k is ready to accept any k-grid when using smearing methods,
> however, you need to supply the proper weights.
>
> I do not know what symmetry your cell has, but I can see only weights of
> 1, 2 and 4 ? Is this correct ?
> It means you have only 4 symmetry operations for this cell ??
>
> PS: Have you tried TEMP instead of TEMPS ? As far as I understand, TEMP
> corrects towards zero Kelvin and should be compatible with TETRA. And of
> course with a very small smearing parameter, TEMPS should go towards
> TEMP --> TETRA (if the k-mesh is good enough).
>
> PPS: Be aware of different coordinate systems for different lattices !
> VASP and WIEN2k may eventually ?? specify the coordinates in different
> coordinates (cartesian vs. fractions of (non-orthogonal) rec. lattice
> vectors.
>
> Peter Blaha
>
> Am 10/14/21 um 2:52 PM schrieb Pavel Ondračka:
> > Dear Wien2k mailing list,
> >
> > Is Wien2k ready for a general k-point grid or is some part of the code
> > assuming regular grid?
> >
> > I was reading some papers about how the generalized regular k-point
> > grids have better efficiency over the standard Monkhorst-Pack ones...
> > For example this paper has also an implementation
> >
> https://urldefense.com/v3/__https://msg.byu.edu/docs/papers/autoGR.pdf__;!!Dq0X2DkFhyF93HkjWTBQKhk!FfMgaA0dPUdxGC08_SQgmn-v7Cm6bIYNEBzLCaIRNIzVKocIKtuGeYIU03C35fPS95MpiA$
> >
> > It generates a k-point list in VASP KPOINTS format:
> >   0.000000000000  0.000000000000  0.000000000000     1
> > -0.166666666667  0.166666666667  0.000000000000     2
> > -0.333333333333  0.333333333333  0.000000000000     2
> >   0.500000000000 -0.500000000000  0.000000000000     1
> >   0.062500000000 -0.020833333333  0.035714285714     4
> > -0.104166666667  0.145833333333  0.035714285714     4
> > -0.270833333333  0.312500000000  0.035714285714     4
> > .....
> >
> > I just do the stupid thing and convert it to the .klist format by
> > multiplying with 1e9 and applying the proper formating, i.e.:
> >           1         0         0         01000000000  1.0
> >           2-166666666 166666666         01000000000  2.0
> >           3-333333333 333333333         01000000000  2.0
> >           4 500000000-500000000         01000000000  1.0
> >           5  62500000 -20833333  357142851000000000  4.0
> >           6-104166666 145833333  357142851000000000  4.0
> >           7-270833333 312500000  357142851000000000  4.0
> > .....
> >
> > Now everything seems to run OK at the first glance (lapw2 crashes with
> > TETRA ofc but TEMPS seems to be OK) but the energies are not so close
> > (I would expect that at very large number of k-points it should give
> > the same results as standard Wien2k MP grid), but there is a difference
> > of maybe 2mRy/atom. So I guess there is still something somewhere
> > missing for this to work?
> >
> > Best regards
> > Pavel
> > _______________________________________________
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> >
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> >
>
> --
> Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300          Email: peter.blaha at tuwien.ac.at
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