VASP

vasp-ver-bsub <version> myscript.py
vasp-ver-bsub-native <version> -q suncat-test -n 2 -o junk.log

#!/usr/bin/env python

#LSF -q suncat-test
#LSF -n 2
#LSF -o std.out
#LSF -e std.err

from ase import *
from ase import io
from ase.lattice.spacegroup import crystal
from ase.io.trajectory import PickleTrajectory
from ase.optimize import BFGS, QuasiNewton
from ase.units import kJ, Hartree
from ase.utils.eos import EquationOfState
from ase.calculators.vasp import Vasp
from ase.data.molecules import molecule as molecule
from ase.vibrations import Vibrations
import os, sys

#############################################################################
#############################################################################

name  = 'H'
a = 5.0
atoms = Atoms([Atom('H',(a/2, a/2, a/2))],
              cell=(a, a, a))

# note that BEEF is only available in suncat vasp version 2 (v2) or later.
xcf = 'BEEF'
encut = 400
nkp   = 1
sigma = 0.05
ibrion= -1 # no atomic displacement done by VASP (only ASE)
ispin = 1 # NOT spin-polarized (ispin=2 for SP)

# some types of GGA
vaspgga = {'RPBE' : 'RP',
           'PBE'  : 'PE',
           'AM05' : 'AM',
           'PBEsol' : 'PS',
           'PW86' : 'PW',
           'PW91' : '91',
           'BEEF' : 'BF',
           'GGA'  : '--',
          }

if xcf=='BEEF':
    luse_vdw=True
    if not (os.path.exists('vdw_kernel.bindat')):
        os.symlink('/nfs/slac/g/suncatfs/sw/vasp/vdw_kernel.bindat','vdw_kernel.bindat')
else:
    luse_vdw=False

# VASP uses LDA or PBE PAW pseudopotentials as a start (gga flag modifies the GGA paramaterization
if xcf in vaspgga.keys():
    xc = 'PBE'
else:
    xc = 'LDA'
    vaspgga['LDA'] = '--'

#############################################################################
#############################################################################
calc = Vasp(encut=encut,
            xc=xc,
            gga=vaspgga[xcf],
            kpts  = (nkp,nkp,nkp),
            gamma = False, # Gamma-centered (defaults to Monkhorst-Pack)
            ismear=0,
            sigma=sigma,
            ibrion=ibrion,
            nsw=0, # don't use the VASP internal relaxation, only use ASE
            #potim=potim, # use to take smaller ionic steps (or for vibration/normal mode calculations)
            lvtot=False,
            npar=1, # use this if you run on one node (most calculations).  see suncat confluence page for optimal setting
            lwave=False,
            luse_vdw=luse_vdw,
            ispin=ispin,
            zab_vdw=-1.8867,  # this selects vdw-DF2
            #lreal=True,  # can speed up if supercells are large
           )

atoms.set_calculator(calc)

dyn = QuasiNewton(atoms, logfile=name+'.log', trajectory=name+'.traj')
dyn.run(fmax=0.05)

electronicenergy = atoms.get_potential_energy()
f = open('out.energy','w')
f.write(str(electronicenergy))
f.close()

# clean up big leftover files (WAVECAR or CHGCAR could be of use for some calculations)
os.system('rm CHG vasprun.xml PCDAT WAVECAR CHGCAR')
#############################################################################