Hello,
I am attempting to study adsorption of O atoms on a metal surface using the vdW-DF2 functional. While my jobs for the the surface+O and surface have converged, the job involving the O atom placed in a box needed to calculate the binding energy of O on the surface gives me unreasonable positive energy ( free energy TOTEN = 1.14957393 eV) . Please let me know what is wrong. Below is my INCAR file:
SYSTEM =0
NWRITE = 1
ISTART = 0
PREC = HIGH
ENCUT = 400.0
EDIFF = 1E-05
EDIFFG = -1.0E-03
IBRION = 2
ISPIN = 2
ISIF = 2
NSW = 20
LCORR = T
ISMEAR = 0
SIGMA = 0.01
LORBIT = 0
IALGO=38
LDIAG = T
LREAL = F
LPLANE = T
NSIM = 4
NPAR = 1
NBANDS = 12
MAGMOM = 2.0
LWAVE = F
GGA = ML
LUSE_VDW = .TRUE.
ZAB_VDW = -1.8867
AGGAC = 0.0
LASPH = .TRUE.