CP-PAW Tutorial

This repository contains scripts and input files for the exercises in the paper The CP-PAW code package for first-principles calculations from a user’s perspective by Peter E. Blöchl, Robert Schade, Lukas Allen-Rump, Sangeeta Rajpurohit, Amrith Rathnakaran, Konstantin Tamoev, Mani Lokamani, and Thomas D. Kühne.

Overview

The tutorial demonstrates three main example systems using the CP-PAW method:

• Malonaldehyde (C₃O₂H₄) - Organic molecule with intramolecular proton transfer
• Iron (Fe) - BCC ferrite and hexagonal ferrum phase transitions
• PMO (PrMnO₃) - Praseodymium manganese oxide perovskite

Directory Structure

src/
├── doall              # Master script to run all calculations
├── doit_analyze       # Post-processing and figure generation
├── doit_iron          # Iron calculations workflow
├── doit_malo          # Malonaldehyde calculations workflow
├── doit_pmo           # PMO calculations workflow
├── Iron/              # Iron system input files
├── Malo/              # Malonaldehyde system input files
├── PMO/               # PMO system input files
└── Setups/            # Atomic setup files for elements

Requirements

• CP-PAW installation with parallel execution (MPI)
• xmgrace or gracebat for plotting

Usage

Running All Calculations

From the repository root directory:

bash src/doall

This executes all three systems sequentially:

1. Malonaldehyde calculations
2. Iron phase transition calculations
3. PMO calculations
4. Analysis and figure generation

Running Individual Systems

Malonaldehyde:

bash src/doit_malo

Iron:

bash src/doit_iron

PMO (Praseodymium Manganese Oxide):

bash src/doit_pmo

Analysis and Figures:

bash src/doit_analyze