SYSTEM = Cu(111)-3x3-5Layer + CH4 NEB 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 = 1 ! Relaxation IMAGES = 4 ! Number of images between the initial and final configuration SPRING =-5 ! Spring constant between the images LCLIMB =.TRUE. ! Climbing image ISMEAR = 1 ! Methfessel-Paxton smearing (1st order) SIGMA = 0.2 ! Smearing width (eV) NSW = 60 ! 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 ! #SCALAPACK had to be turned off for the NEB calculation or otherwise some bug occurred. Don't remember if I tested this myself, or this was told to me. One should test this again, but it should only influence performance and not results. LSCALAPACK = .FALSE.