ASE-QuantumESPRESSO

Extends the functionality of ASE espresso module by providing additional calculators for Quantum ESPRESSO binaries, including pw.x, dos.x, pp.x, and others.

Installation

To install the ASE-QuantumESPRESSO package, you can use pip:

pip install ase-quantumespresso

Workflows using ase-quantumespresso

Please see the ase-quantumespresso

Usage

DFT+U

atoms.info['hubbard_u'] = 'HUBBARD (ortho-atomic)', 'U Mn-3d 5.0', 'U Ni-3d 6.0'