System = H chain
NWRITE = 1 ! print flag
LWAVE = .F. ! write WAVECAR
LCHARG = .F. ! write CHGCAR
LVTOT = .F. ! write LOCPOT, local potential
Electronic relaxation
ENCUT = 250.0 ! plane-wave cutoff, in eV
ALGO = fast ! 8: CG, 48: DIIS algorithm for electrons
ISMEAR = 0 ! 0: Gaussian, electron smearing
SIGMA = 0.005
PREC = accurate ! sets cutoff and FFT grid
ISTART = 0
ISPIN = 2 ! polarization?
EDIFF = 1e-4 ! electronic convergence
ISYM = 1 ! symmetry?
NBANDS = 5 ! # bands to calculate
Ionic relaxation
NSW = 0 ! # of steps in optimization (default 0!)
ISIF = 0 ! 0: relax ions, 1,2:relax ions,calc stresses, 3:relax ion+cell
IBRION = 2 ! 1: quasi-NR, 2:CG algorithm for ions
NFREE = 10 ! number of DIIS vectors to save
POTIM = 0.1 ! reduce trial step in optimization
EDIFFG = -0.03
Parallelization flags
LPLANE = .T.
NPAR = 1
NSIM = 10