Difference between revisions of "CPMD"
| Line 3: | Line 3: | ||
; Modulefile: <code>cpmd</code> | ; Modulefile: <code>cpmd</code> | ||
; Documentation: [http://www.cpmd.org CPMD homepage] | ; Documentation: [http://www.cpmd.org CPMD homepage] | ||
| − | ; Data: | + | ; Data: pseudopotentials are in <code>$CPMD/PPLIBNEW</code> |
; Usage: | ; Usage: | ||
<pre> | <pre> | ||
Revision as of 14:09, March 29, 2012
- Description
- A parallelized plane wave/pseudopotential implementation of Density Functional Theory, particularly designed for ab-initio molecular dynamics.
- Modulefile
cpmd- Documentation
- CPMD homepage
- Data
- pseudopotentials are in
$CPMD/PPLIBNEW - Usage
#$ -cwd #$ -l h_rt=01:00:00 #$ -pe ompi* 4 module load cpmd mpirun cpmd