J. George
J. George
That's great. I will try to coordinate this then!
@esoteric-ephemera I will try to add an additional output for all optimized to the EOS state output. Do you see any potential issues I might overlook for the EOS maker?...
@esoteric-ephemera I have started with a draft. I will finish this in the next months - at least with basic functionality - as we require this implementation for a project.
Implemented. Will close.
So, I simply used the occupations from the POTCAR files to determine which orbitals should be occupied and therefore are needed for the projection (min). Then, we added all potentially...
The spaces are an artefact of how I produced the files.
> 1. The trailing space should be removed, IMHO. > 2. The **standard basis set** used in your package is inconsistent with the one shown on [vasp wiki](https://www.vasp.at/wiki/index.php/Available_pseudopotentials#potpaw.54), say, for...
> > 1. The trailing space should be removed, IMHO. > > 2. The **standard basis set** used in your package is inconsistent with the one shown on [vasp wiki](https://www.vasp.at/wiki/index.php/Available_pseudopotentials#potpaw.54),...
I will try to dig out the script that I used to produce these files. If you are interested, you are surely invited to add the corresponding files for the...
I am uploading the scripts that I used at the time to get the information for 1. [Script_to_get_available_basis_functions.zip](https://github.com/user-attachments/files/15988906/Script_to_get_available_basis_functions.zip) There is a list of all available basis functions in LOBSTER (PBE...