Jammi Tadaci

Dear Michael, First of all, thank you very much for you help. I really appreciate your willingness to assist. 1) "I had a look at the chemistry, and we have from the periodic table the following configuration for Ce 6s2 4f1 5d1. Reflecting this configuration with the actual settings in elk, I realized that we are missing 5d1 to create an f1 core configuration." Could you clarify - you mean that the configuration of Ce is wrong in ELK species files? 2) I want to move Ce-4f electrons away from EF....

Hi All, I know this is an "old method", but how to setup the calculations for Ce 4f electrons as a core frozen? (4f1 as a core state) Here is my Ce.in - which lo should I remove? When I remove 3 2 the DTOTENERGY and core leaking of Ce fluctuate like a crazy 'Ce' : spsymb 'cerium' : spname -58.0000 : spzn 255415.8429 : spmass 0.262613E-06 2.8000 70.2137 700 : rminsp, rmt, rmaxsp, nrmt 19 : nstsp 1 0 1 2.00000 T : nsp, lsp, ksp, occsp, spcore 2 0 1 2.00000 T 2 1 1 2.00000 T 2 1 2 4.00000 T 3 0 1 2.00000...

Dear ELK Users, can you please clarify what exactly means statement: "you don't normally have to worry about converging the absolute total energy! Usually, only energy differences matter, and these converge much faster w.r.t. the various parameters."? Any example, etc. thank you in advance JT

Dear ELK users, I'm trying to calculate a phonon dispersion of silicon.with spin-orbit: tasks 0 205 220 spinorb .true. bfieldc 0.0 0.0 0.01 ! scale the number of radial mesh points in the muffin-tins; this is so that ! gradients are accurately calculated nrmtscf 4 ! limit the maximum number of self-consistent loops maxscl 30 ! phonon q-point grid ngridq 4 4 4 ! k-point grid should be commensurate with the q-point grid ngridk 4 4 4 avec 5.13 5.13 0.00 5.13 0.00 5.13 0.00 5.13 5.13 scrpath 'scratch/'...