# Anatase + Benzene interaction #=========================================== # General Setup System = Anatase_benz # Calculation Title PREC = NORMAL # Options: Normal, Medium, High, Low ENCUT = 400 # Kinetic Energy Cutoff in eV ISTART = 0 # Job: 0-new 1-cont 2-samecut ICHARG = 2 # initial charge density: 1-file 2-atom 10-cons 11-DOS ISPIN = 1 # Spin Polarize: 1-No 2-Yes # Electronic Relaxation (SCF) NELM = 60 # Max Number of Elec Self Cons Steps NELMIN = 2 # Min Number of ESC steps NELMDL = 10 # Number of non-SC at the beginning EDIFF = 1.0E-04 # Stopping criteria for ESC LREAL = .TRUE. # Real space projection IALGO = 48 # Electronic algorithm minimization VOSKOWN = 1 # 1- uses VWN exact correlation ADDGRID = .TRUE. # Improve the grid accuracy # Ionic Relaxation EDIFFG = 1.0E-02 # Stopping criteria for ionic self cons steps NSW = 55 # Max Number of ISC steps: 0- Single Point IBRION = 2 # Ionic Relaxation Method: 0-MD 1-qNewton-RaphsonElectronic 2-CG ISIF = 2 # Stress and Relaxation: 2-Ion 3-cell+ion ADDGRID = .TRUE. # Improve the grid accuracy SIGMA = 0.10 # Insulators/semiconductors=0.1 metals=0.05 ISMEAR = 0 # Partial Occupancies for each Orbital # -5 DOS, -2 from file, -1 Fermi Smear, 0 Gaussian Smear # Parallelization NPAR=8 NCORE=8