Quantum Espresso automation tool
Project description
Espresso Machine
Automation library for Quantum Espresso via python
Start by executing adiabatic.sh
Edit parameters in the file for local environment. Such as HPC parameters, python, MPI, Quantum Espresso directories
Input parameter
input.json file is supported in Example foldeer
Calculation type
vc-relax, relax, scf, band
Degauss parameter
Fermi-Dirac smearing width in Ry
K points
nx ny nz type mesh grid or k space path
Initial guess or poscar
Read from vc-relax or poscar file
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