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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:
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#!/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) |
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