Materials project recently updated thier API, some parts of this program may be broken
Update: no errors found
Example....iypb shows an example on how to run the program and create your files
CIF2WAN
Edit input.in then run CIF2WAN.py
See https://arxiv.org/abs/2006.12647 for details
DFT Programs:
To be added:
ELK: https://elk.sourceforge.io/
Integrated:
VASP: Testing
Quantum espresso: Well tested
Siesta: Well tested (Run on only 1 core, there is an error at wannerization in multicore use)
Abinit: Well tested
Todo:
add GUI
Known issues:
LDA+U is not implemented fully in Siesta (beta); will not be added to the program
wannier90 convergence, wobbly bands. No way to fix, increase num_iter
Abinit SOC case, .mmn not output correctly, error at w90 interface