rkrai1 / cif2wan

Create wannier functions

CIF2WAN v0.67

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