Can someone share a VASP input file as a template that I can use to equillibrate a system as mentioned in the title. I created one but I am not sure if that is correct or not.
SYSTEM = AIMD on silica slab surface
NWRITE = 2 #
PREC = Normal #
# electronic degrees
LREAL = A # real space projection
PREC = Normal # chose Low only after tests
EDIFF = 1E-5 # do not use default (too large drift)
ISMEAR = 0 ; SIGMA = 0.130 # Fermi smearing: 1500 K 0.086 10-3
ALGO = Fast # recommended for MD (fall back ALGO = Fast)
MAXMIX = 40 # reuse mixer from one MD step to next
ISYM = 0 # no symmetry
NELMIN = 4 # minimum 4 steps per time step, avoid breaking after 2 steps
# MD (do little writing to save disc space)
IBRION = 0 # main molecular dynamics tag
NSW = 1000 # number of MD steps
POTIM = 1.0 # time step of MD
NWRITE = 0 # controls output
NBLOCK = 10 # after ten steps pair correlation function is written out
LCHARG = .FALSE. # no charge density written out
LWAVE = .FALSE. # no wave function coefficients written out
TEBEG = 298 # starting temperature for MD
TEEND = 298 # end temperature for MD
# canonic (Nose) MD with XDATCAR updated every 10 steps
MDALGO = 2 # switch to select thermostat
SMASS = 3 # Nose mass
ISIF = 2 # this tag selects the ensemble in combination with the thermostat
NCORE = 4 #
IVDW = 10 #
VDW_RADIUS = 10.0 #
GGA = PE
