Dacapo

Policy

Dacapo is freely available to users at HPC2N.

General

Dacapo is a total energy program based on density functional theory.

Description

Dacapo is a total energy program based on density functional theory. It uses a plane wave basis for the valence electronic states and describes the core-electron interactions with Vanderbilt ultrasoft pseudo-potentials.

The program performs self-consistent calculations for both Local Density Approximation (LDA) and various Generalized Gradient Approximation (GGA) exchange-correlations potentials, using state-of-art iterative algorithms. The code may perform molecular dynamics / structural relaxation simultaneous with solving the Schrodinger equations within density functional theory.

The program may be compiled for seriel as well as parallel execution and the code has been ported to many hardware platforms.

Availability

On HPC2N we have Dacapo available as a module on Akka and Ritsem.

Usage at HPC2N

To use the dacapo module, add it to your environment:

module add dacapo

Loading the module should set any needed environmental variables as well as the path. 

Dacapo is used in Python scripts by including

from Dacapo import Dacapo
from ASE import Atom, ListOfAtoms
from ASE.Visualization.VMD import VMD

in the header.

The scripts are then run interatively with

python -i script.py

Remember to end it manually with Ctrl-D.

Additional info

There are examples and tutorials (including example scripts) at the Dacapo page.

Further documentation and a manual are available on the Dacapo page.