Hydrogen pseudopotentials for PROFESS/CASTEP

This page provides Hydrogen reciprocal-space pseudopotential files for PROFESS/CASTEP-style workflows.

We use the Quantum ESPRESSO naming convention for file names.

Available files

Download H.pz-locmodreg_rc0.25-qtp.recpot

Pseudopotential type
Local model regularized in reciprocal space
Method
Equation (44), Physical Review B 86, 115101 (2012)
Functional type
Perdew-Zunger (PZ) LDA exchange-correlation used implicitly
Generated by
atom-recip-ver2.2 (not published)

Download H.pz-locmodreg_rc0.50-qtp.recpot

Pseudopotential type
Local model regularized in reciprocal space
Method
Equation (44), Physical Review B 86, 115101 (2012)
Functional type
Perdew-Zunger (PZ) LDA exchange-correlation used implicitly
Generated by
atom-recip-ver2.2 (not published)