CRC Wiki
CRC Wiki
Log in

CPMD

From CRC Wiki

General Description

he CPMD code is a parallelized plane wave / pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.

Basic Usage

module load cpmd

For a serial run;

cpmd-serial.x  input_file

For a parallel run;

mpirun -np 4 cpmd-mpi.x  input_file

Useful Options


Further Information

See the official website: CPMD