Siesta Pseudopotential Generator

The generator of ''good'' pseudopotentials for SIESTA code. To make it work, several things have to be taken care of:

1. ATOM program (from Pseudo directory in SIESTA) has to be installed in the system
2. settings.py file. It can be taken from settings folder and renamed accordingly; or it can be written from scratch using any file from this folder as an example.
3. files from DeltaCodesDFT project (actually, only delta/WIEN2k.txt is needed, to calculate delta factor against reference code). These files must be placed in the calculation folder in delta subdir.

Also, several environmental variables have to be defined in the system:

• ATOM_PROGRAM, which defines the location of the ATOM atm executable;
• ATOM_UTILS_DIR, which defines the location of the pt.sh, pg.sh and ae.sh scripts;
• SIESTA_EXEC, which defines the location of SIESTA executable.

Installation

First, clone the code from GitHub:

git clone https://github.com/ansobolev/PseudoGenerator.git

Then, install the package with pip:

pip install -e ./PseudoGenerator

Usage

Look at the examples folder for an overview of the usage.