Miroslav Iliaš

Dear Andrew, thanks for QE input, I am already trying it. Concerning elk (and other all-electron codes, like wienk2, fleur) I would like to use also superheavy elements as adsorbates - for them, we do not have pseudopotentials. So elk (wien2k) seems to be resonable option, in parallel mode. Are there any public scripts that can prepare input for elk from xyz geometries ? Also, my parallel run "mpirun -np 2 $ELK" crashes for unknown reasons...any help, please ? I have Intel-OpenMPI, F90 = mpif90,...

Dear Andrew, thanks for your answer. I was trying to get elk coordinates from xyz/cif (https://sourceforge.net/p/cif2cell/bugs/14/), apparently but without success. Is there a way to get proper fractional coordinates for elk ? xyz coordinates are attached.

Hello, I have system with more than 300 atoms, see the attachement. To be able to run, I had to decrease muffin-tin radius in src/checkmt.f90 to 0.0005: do is=1,nspecies !if (rmt(is).lt.0.25d0) then !if (rmt(is).lt.0.05d0) then if (rmt(is).lt.0.0005d0) then Anyhow, the job crashed,see below. If you would please give some hints on howto run such a system. Thanks, Miro milias@lxir127.gsi.de:~/Work/qch/projects/valeria-band/MOH_on_quartz/TlOH_on_quartz/elk/prepare_input/manual_preparation_for_elk/.bash_lxir127.01...

convert cif file for the elk geometry

Hello, please is there some tool for converting crystal geometries (in cif or xyz formats) into elk.in template ? Miro

Hello, how about Elk and superheavy elements ? Has somebody species up to Z=118 ? Miro

I have the same problem: I need either to load multiple pdf-s into xoj, or to merge pdf-containing xoj files into one.