CPMD

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Description

A parallelized plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.

Modulefile

cpmd

Documentation

CPMD homepage

Pseudo-potentials

• $CPMD/PP_LIBRARY/: Standard CPMD pseudo library
• $CPMD/pseudo_extlib/: Extended CPMD pseudo library
• $CPMD/vdb/: Ultrasoft CPMD pseudo library

Access

Access to CPMD is restricted to those who have read and agreed to the CPMD license terms. If you wish to use this package, please contact support via email (and also send a copy of your request to admin@ace-net.ca) making sure you include your username, name of project leader and a statement indicating that you agree to the terms and conditions of the CPMD license.

Usage

Here is an example of a submission script:

#$ -cwd
#$ -l h_rt=01:00:00
#$ -pe ompi* 4

module load cpmd
mpirun cpmd.x file.inp $CPMD/pseudo_extlib/