SYSTEM   = Cu(111)-3x3-5Layer + CH4 (TS-C2) dimer SRP032-vdW

GGA      = RP          ! XC
LUSE_VDW =.TRUE.       ! vdW
PREC     = Accurate    ! OptAlgo precision
AGGAC    = 0.0000      ! Gradient set to zero in the correlation for the vdW correction

ALGO     = Fast        ! DAV + RMMS
ENCUT    = 350         ! Planewave cut-off

NELM     = 40          ! Max N of SCF cycles
NELMIN   = 4           !
NELMDL   =-12          !

ISTART   = 0           ! Initialization of wavefunction
INIWAV   = 1           !

IBRION   = 3           ! Dimer
ISIF     = 2           ! Forces are calculated, no unit cell changes
POTIM    = 0.0         ! No movement allowed
ICHAIN   = 2           ! Use dimer method
DdR      = 0.005       ! The dimer separation (twice the distance between images)
DRotMax  = 1           ! Maximum number of rotation steps per translation step
DFNMin   = 0.01        ! Rotational force below which the dimer is not rotated
DFNMax   = 1.0         ! Rotational force above which dimer rotation stops; if the rotational force is between DFNMin and DFNMax, at least one rotational iteration is done
IOPT     = 2           ! Don't know what it does, is required, and this is the recommended value

ISMEAR   = 1           ! Methfessel-Paxton smearing (1st order)
SIGMA    = 0.2         ! Smearing width (eV)

NSW      = 400         ! Maximum of ionic steps
EDIFF    = 1.E-7       ! Convergence w.r.t. energy (eV)
EDIFFG   =-0.005       ! Convergence w.r.t. forces
ADDGRID  =.TRUE.       ! Support grid for the forces

LCHARGE  =.FALSE.      ! Don't write large, useless files
LWAVE    =.FALSE.      ! Don't write large, useless files

NPAR     = 2           ! Parallelization option
KPAR     = 1           !
LPLANE   =.TRUE.       !
NSIM     = 4           !