Hi, > Yes, WIEN2k is ready to accept any k-grid when using smearing > methods, > however, you need to supply the proper weights.
Great :-) > > 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 ?? Well the posted k-points list was just few first lines, actually the maximum weight in my case is 8 and that is consistent with the 8 symmetry operations I have (orthorhombic Cmcm). > > 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). I did not, but I was consistent so I believe it should not matter? > 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. I'll check this, thanks for the pointer, but this is looking like it might be the case and I might need some rescaling. Looking at the Userguide "We use cartesian coordinates in units of 2π/a, 2π/b, 2π/c for P, C, F and B cubic, tetragonal and orthorhombic lattices, but internal coordinates for H and monoclinic/triclinic lattices". I'll check the VASP KPOINTS format... Best regards Pavel > > 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://msg.byu.edu/docs/papers/autoGR.pdf > > > > 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 > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html