Ronald Cohen

<meta http-equiv="content-type" content="text/html; charset=utf-8">Oh! I wonder if it is possible to implement an error message! Also is it possible to restart an exact exchange calculation? Thanks,Ron—On Jul 19, 2024, at 04:43, J. K. Dewhurst <jkdewhurst@users.sourceforge.net> wrote:Hi Ronald, The HSE functionals require the long- and short-range Hartree-Fock exchange terms. These have not been implemented in Elk as this would require modifying the Poisson solver (zpotcoul.f90) to use the short-range...

Am I the only one who has trouble with hybrid calculations?

Here is the PBE0 run

I have been having no success for HSE06 with elk. I am running elk-9.6.8 with the latest oneapi intel compilers. I have tried about everything , and then I tried PBE0 and it runs. So I tried the hybrid libxc example and it runs fine: elk-9.6.8/examples/hybrids/Si-libxc$ Absolute change in total energy (target) : 0.1512153949E-04 ( 0.1000000000E-03) Energy convergence target achieved +--------------------+ | Loop number : 6 | +--------------------+ Energies : Fermi : 0.211681362873 sum of eigenvalues...

Dear Kay, Thank you so much! I had tried this earlier (you can see the commented out line in my elk.in). However I tried exactly your input file, and it does not work for me. The PBE converges fine, but the HF part task 5 does as follows. The target goes like this: rep target HF_INFO.OUT Absolute change in total energy (target) : 4.699178223 ( 0.1000000000E-03) Absolute change in total energy (target) : 6.524259950 ( 0.1000000000E-03) Absolute change in total energy (target) : 9.371628272 ( 0.1000000000E-03)...

The only hope that the runs are OK it seems to me is if elk disregards states that are already included in the core by setting a window and ignoring states below the window. This is how old LAPW codes worked. But I don't see that in elk--or is it? Thank you! Ron Ron Cohen recohen3@gmail.com https://recohen.blogspot.com On Mon, May 13, 2024 at 9:53 AM Ronald Cohen recohen3@gmail.com wrote: Dear Kay, Thank you so much! I had tried this earlier (you can see the commented out line in my elk.in). However...

I have having a problem with Lu that core states appear in hybrid calculations like PBE0. It is fine in PBE, but with iterations 4p and 4d are found in the valence. Warning(occupy): minimum eigenvalue less than minimum linearisation energy : -14.22326255 -4.238300000 EVALCORE.OUT Species : 1 (Lu), atom : 1 n = 1, l = 0, k = 1 : -2320.822586 n = 2, l = 0, k = 1 : -394.4288090 n = 2, l = 1, k = 1 : -376.4056102 n = 2, l = 1, k = 2 : -335.3327253 n = 3, l = 0, k = 1 : -89.02595660 n = 3, l = 1, k =...

I am wondering about the definiation of the two Broyden parameters in broydpm. Broyden mixing parameters α and w0 real (0:4; 0:15) The first I think is the mixing parameter (like for the first iteration) but I am not clear about the second. In my tests increasing it to 0.5 or 0.6 sometimes increases stability, but the examples of hard to converge cases in the forum seem to use small numbers like 0.01 for the second parameter which does not seem to help for me. I also don't understand why I find that...