Vitaliy Romaka

I would recommend to use the supercell program (https://orex.github.io/supercell/) which exploits combinatorial approach and generates for a given supecell and site occupancies a set of unique structures (symmetrically equivalent could be merged). A very handy tool. The KKR-CPA method (Akai or Ebert codes) are good for low concentrations.

Thank you Kay for the explanation, I think I've got your point.

I try to avoid the DFT+U concept, this is not even an option. I have changed those files and here is an example of the Er3+ specie file I used for Elk and its implementation for the half-Heusler ErNiSb (semiconductor). The specie file is not perfect, I know, I steel have some core leakage (larger that usual). So what I kindly ask is to create a set of such files that you may optimize, check for the correct energy values for other rare earths and include them into the package. It will help users to...

Dear developers, Lars, Kay, could you please add a separate specie files for the most common rare earth ions (from Ce to Yb), like it is done in VASP (Dy_3, Nd_3, etc.), which do not produce large charge leaks, contain correct energies for the valence states, are checked, optimized, etc. Not everybody need magnetism of the rare earths. Very often a simple R3+ ion works just fine for the geometry optimization, DOS, ELF, Thermodynamics (phonons), enthalpy of formation, elastic properties, etc. I know...

I try to avoid DFT+U concept, this is not even an option. I have changed those files and here is an example of the Er3+ specie file I used for Elk and its implementation for a half-Heusler ErNiSb (semiconductor). The specie file is not perfect, I know, I steel have some core leakage (larger that usual). So what I kindly ask is to create a set of such files that you may optimize, check for the correct energy values for other rare earths and include them into the package. It will help for the users...

Dear Kay, I am in the train right now and can not have a look on the example file, but here is a very good description of what I mean, which is realized in VASP: https://www.vasp.at/wiki/index.php/Available_PAW_potentials In addition, special GGA potentials are supplied for Ce-Lu, in which f f electrons are kept frozen in the core, which is an attempt to treat the localized nature of f f electrons. The number of f electrons in the core equals the total number of valence electrons minus the formal...

Dear Key, I am in the train right now and can not have a look on the example file, but here is a very good description of what I mean, which is realized in VASP: https://www.vasp.at/wiki/index.php/Available_PAW_potentials In addition, special GGA potentials are supplied for Ce-Lu, in which f f electrons are kept frozen in the core, which is an attempt to treat the localized nature of f f electrons. The number of f electrons in the core equals the total number of valence electrons minus the formal...

Dear developers, Lars, Key, could you please add a separate specie files for the most common rare earth ions (from Ce to Yb), like it is done in VASP (Dy_3, Nd_3, etc.), which do not produce large charge leaks, contain correct energies for the valence states, are checked, optimized, etc. Not everybody need magnetism of the rare earths. Very often a simple R3+ ion works just fine for the geometry optimization, DOS, ELF, Thermodynamics (phonons), enthalpy of formation, elastic properties, etc. I know...