The are the commands for ASE/python mode and the "native" (no ASE/python) mode:
esp-ver-bsub <version> myscript.py esp-ver-bsub-native <version> -q suncat-test -o my.log -n 8 pw.x -in pw.inp |
NOTE: there is currently a problem in the espresso ASE support. If you do multiple calculations in one script you must call calc.stop() after each completes.
#!/usr/bin/env python #LSF -q suncat-test -n 2 -o H.log -e H.err from ase import optimize from ase import Atoms from espresso import espresso a=Atoms('H2',[[0,0,0],[0.9,0,0]],cell=(3,3,3)) calc = espresso(pw=400,dw=4000,kpts=(1,1,1),nbands=-5,xc='BEEF') a.set_calculator(calc) qn = optimize.QuasiNewton(a,trajectory='relax.traj') qn.run(fmax=0.01) |
Version |
Date |
Comment |
1 |
12/3/2012 |
initial version |
2 |
12/5/2012 |
use mkl fftw |
3 |
12/7/2012 |
UNSTABLE version: developers allowed to change espresso.py. Users can overwride espresso.py by putting their own espresso.py in directory $HOME/espresso |
4,4a |
12/10/2012 |
update to the latest svn espresso-src and espresso python |
5 |
2/14/2013 |
Entropy corrections added and default parameters changed (smearing type and width) |
6,6a |
3/7/2013 |
Many changes: move to combination of dacapo/espresso pseudo potentials (previously just dacapo), add spin polarized BEEF |
7,7a |
4/5/2013 |
Update the python interface for bug fixes. Numbers shouldn't change from v6 |
Introduction/Usage (Johannes Voss): jvexternal.pdf
Accuracy (Jewe Wellendorff, Keld Lundgaard, NOTE: password protected because it contains VASP benchmark data): kelu.pdf
Speed/Convergence (AJ Medford): aj.pptx
Scaling behavior (Christopher O'Grady): espscaling.pptx