Difference between revisions of "CPMD"

Revision as of 00:29, February 16, 2012

Description: A parallelized plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.
Modulefile: cpmd
Data: look for pseudopotentials in $CPMD/PPLIBNEW
Usage

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

module load cpmd
mpirun cpmd

@@ Line 1: / Line 1: @@
 [[Category:Software]]
-; Short Description:  A parallelized plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.
+; Description:  A parallelized plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.
 ; Modulefile: <code>cpmd</code>
 ; Data: look for pseudopotentials in <code>$CPMD/PPLIBNEW</code>