Submitting Batch Jobs
esp-ver-bsub <version> myscript.py
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.
Example script:
#!/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)
Versions
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 |
SUNCAT Quantum Espresso Talks
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
Espresso ASE To-Do List
- neb
- constraints interface (needed for neb)
- dos
- bandgaps
- separation of site-specific code from ASE code
- make beef errors accessible from ASE
- beef self-tests integrated with espresso self-tests
- when should this become part of ASE svn
- dry-run mode to get memory estimate
- support kpoint parallelization (and others, e.g. scalapack)
- record uspp and executable directory in output
- documentation/examples (including on ASE website)