The CP-PAW code package for first-principles calculations from a user's perspective

TL;DR

The CP-PAW code package integrates all-electron projector augmented-wave methods with Car-Parrinello molecular dynamics for comprehensive first-principles simulations of condensed matter systems, emphasizing user-friendly application and installation.

Contribution

This paper introduces the CP-PAW code, combining advanced electronic structure methods with a focus on usability and installation for first-principles atomistic simulations.

Findings

Unified approach for electronic and molecular dynamics simulations.

Guidelines for correct application of CP-PAW features.

Simplified installation process with new build system.

Abstract

CP-PAW is a combined electronic structure and ab-initio molecular dynamics code to perform mixed quantum and classical simulations of atomistic condensed phase systems, such as solids, liquids, and molecular systems. As the name suggests, the CP-PAW code unifies the all-electron projector augmented-wave method with the Car-Parrinello approach to determine not only the electronic and nuclear ground state of condensed matter, but also to study their properties and dynamics. In addition to briefly outlining the underlying theory, the focus will be on unique aspects of CP-PAW and how to correctly employ them as a user. How to install CP-PAW using the new build system will also be briefly mentioned.