Re: [Wien] generalized regular k-point grids
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. 0. 0. 1 > > -0.1667 0.1667 0. 2 > > -0. 0. 0. 2 > > 0.5000 -0.5000 0. 1 > > 0.0625 -0.0208 0.035714285714 4 > > -0.10416667 0.1458 0.035714285714 4 > > -0.2708 0.3125 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 0 010 1.0 > > 2-1 1 010 2.0 > > 3-3 3 010 2.0 > > 4 5-5 010 1.0 > > 5 6250 -2083 3571428510 4.0 > > 6-10416 14583 3571428510 4.0 > > 7-27083 31250 3571428510 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
Re: [Wien] generalized regular k-point grids
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 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. 0. 0. 1 > > -0.1667 0.1667 0. 2 > > -0. 0. 0. 2 > > 0.5000 -0.5000 0. 1 > > 0.0625 -0.0208 0.035714285714 4 > > -0.10416667 0.1458 0.035714285714 4 > > -0.2708 0.3125 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 0 010 1.0 > > 2-1 1 010 2.0 > > 3-3 3 010 2.0 > > 4 5-5 010 1.0 > > 5 6250 -2083 3571428510 4.0 > > 6-10416 14583 3571428510 4.0 > > 7-27083 31250 3571428510 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 > > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!FfMgaA0dPUdxGC08_SQgmn-v7Cm6bIYNEBzLCaIRNIzVKocIKtuGeYIU03C35fNW5Y53SA$ > > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FfMgaA0dPUdxGC08_SQgmn-v7Cm6bIYNEBzLCaIRNIzVKocIKtuGeYIU03C35fPjx9qoqw$ > > > > -- > Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.at > WWW: > https://urldefense.com/v3/__http://www.imc.tuwien.ac__;!!Dq0X2DkFhyF93HkjWTBQKhk!FfMgaA0dPUdxGC08_SQgmn-v7Cm6bIYNEBzLCaIRNIzVKocIKtuGeYIU03C35fNWrt7xgw$ > WIEN2k: > https://urldefense.com/v3/__http://www.wien2k.at__;!!Dq0X2DkFhyF93HkjWTBQKhk!FfMgaA0dPUdxGC08_SQgmn-v7Cm6bIYNEBzLCaIRNIzVKocIKtuGeYIU03C35fNzbuIRCA$ > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!FfMgaA0dPUdxGC08_SQgmn-v7Cm6bIYNEBzLCaIRNIzVKocIKtuGeYIU03C35fNW5Y53SA$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!FfMgaA0dPUdxGC08_SQgmn-v7Cm6bIYNEBzLCaIRNIzVKocIKtuGeYIU03C35fPjx9qoqw$ >
Re: [Wien] generalized regular k-point grids
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://msg.byu.edu/docs/papers/autoGR.pdf It generates a k-point list in VASP KPOINTS format: 0. 0. 0. 1 -0.1667 0.1667 0. 2 -0. 0. 0. 2 0.5000 -0.5000 0. 1 0.0625 -0.0208 0.035714285714 4 -0.10416667 0.1458 0.035714285714 4 -0.2708 0.3125 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 0 010 1.0 2-1 1 010 2.0 3-3 3 010 2.0 4 5-5 010 1.0 5 6250 -2083 3571428510 4.0 6-10416 14583 3571428510 4.0 7-27083 31250 3571428510 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 -- Peter Blaha, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 Email: peter.bl...@tuwien.ac.at WWW: http://www.imc.tuwien.ac WIEN2k: http://www.wien2k.at ___ 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
