Startparameter for this run NWRITE = 2 # Controls the information in the OUTCAR GGA= PE # Choosen functional ISPIN = 1 # Spin-polarization LCHARG = .FALSE. # Determines if CHG and CHGCAR are writting LWAVE = .FALSE. # Determines if WAVECAR writting LORBIT = 11 Electronic Relaxation ENCUT = 500 # Cut-off energy for the plane-waves EDIFF = 1E-06 # Electronic convergence criteria LREAL=Auto # Real space or reciprocal space NELM=400 # Max number of electronic steps ISMEAR= 0 # Smearing; how the orbitals are occupied SIGMA = 0.10 # Specifies the width of the smearing in eV LDAU = .TRUE. # DFT+U activated LASPH = .TRUE. # Only true for DFT+U LDAUL = 3 -1 -1 # orbitals in which U is applies LDAUU = 5.5 0.0 0.0 # U value LDAUJ = 1.0 0.0 0.0 # J value Ionic relaxation EDIFFG = -0.015 # Ionic convergence criteria IBRION = 2 # Algorithm of relaxation NSW=300 # Max number of ionic steps POTIM = 0.10 # Step width in ionic relaxation LDIPOL = .FALSE. # Dipole corrections IDIPOL = 3 # Direction (axis) of the dipole correction IVDW = 11 # vdW contributions