ASE Calculators for Quantum ESPRESSO
Project description
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'
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