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| ESPRESSO(PWSCF) |
|---|
| Description: Plane-Wave Self-Consistent Field |
| SHARCNET Package information: see ESPRESSO(PWSCF) software page in web portal |
| Full list of SHARCNET supported software |
Introduction
Espresso, formerly named PWscf (Plane-Wave Self-Consistent Field), is a set of programs for electronic structure calculations within Density-Functional Theory and Density-Functional Perturbation Theory, using a Plane-Wave basis set and pseudopotentials. Espresso is released under the GNU General Public License
Version Selection
To use Espresso-5.1.1 on Centos6 clusters, do
module load espresso/5.1.1
add the above module load line to your .bash_profile file, logout and login again to effect the settings.
Job Submission
- You have to change the BIN_DIR and PSEUDO_DIR in the run script and the input files accordingly (change the version number for different version), for 5.1.1, they are
in the run_pwscf script, you need to have PREFIX=/opt/sharcnet/espresso/5.1.1 BIN_DIR=$PREFIX/bin PSEUDO_DIR=$PREFIX/pseudo TMP_DIR=/scratch/$USER/tmp in the input .in files, you have to use this pseudo_dir = '/opt/sharcnet/espresso/5.1.1/pseudo/', outdir='/scratch/yourid/tmp/'
- make a /tmp subdirectory under your /scratch
cd /scratch/$USER mkdir tmp
- Run PWSCF on Centos clusters (saw, orca)
A sample script is posted as run_pwscf, prepare the input .in files. See examples in
/home/jemmyhu/tests/test_Espresso/orca/5.1.1
Copy run_pwscf and the three .in files to your own directory, change 'jemmyhu' to your own Sharcnet userid in the .in files, then submit the test job to the mpi queue (here I use 4 cpus, 2GB memory per cpu, 3 days runtime as an example).
sqsub -q mpi -n 4 -r 3.0d --mpp=2g -o run_pwscf.log ./run_pwscf
Follow the example run_pwscf and the .in files to make your own runscript and input files.
Example Job
Examples of input files included in /home/jemmyhu/tests/test_Espresso/orca/5.1.1 are
run_pwscf si.scf.david.in si.band.david.in si.bands.in
output files from the run are:
si.scf.david.out si.band.david.out si.bands.out si.band si.band.rap
References
o ESPRESSO Homepage (PWSCF)
http://www.pwscf.org