Global Parameters
ISTART =  1            #(Read existing wavefunction, if there)
ISPIN  =  1            #(Non-Spin polarised DFT)
ALGO=VeryFAst
# ICHARG =  11         #(Non-self-consistent: GGA/LDA band structures)
LREAL  = Auto       #(Projection operators: automatic)
ENCUT=450
#PREC   = High    # (Precision level)
LDIPOL = .TRUE.
IDIPOL=3 
LWAVE  = .FALSE.        #(Write WAVECAR or not)
#LCHARG = .FALSE.        #(Write CHGCAR or not)
#ADDGRID= .TRUE.        #(Increase grid, helps GGA convergence)
# LVTOT  = .TRUE.      #(Write total electrostatic potential into LOCPOT or not)
# LVHAR  = .TRUE.      #(Write ionic + Hartree electrostatic potential into LOCPOT or not)
# NELECT =             #(No. of electrons: charged cells, be careful)
# LPLANE = .TRUE.      #(Real space distribution, supercells)
#LAECHG = .TRUE.
IVDW=11                # DFT-D3

#Parallelization
NPAR   =3       #(Max is no. nodes, don't set for hybrids)
#NCORE = 8
#KPAR   = 2          #(Divides k-grid into separate groups)
 
Electronic Relaxation
ISMEAR =  0            #(Gaussian smearing, metals:1)
SIGMA  =  0.05         #(Smearing value in eV, metals:0.2)
NELM   =  200           #(Max electronic SCF steps)
NELMIN =  4            #(Min electronic SCF steps)
EDIFF  =  1E-05    #(SCF energy convergence, in eV)
GGA  =  PE           #(PBE exchange-correlation)

 
Ionic Relaxation
NSW    =  1000        #(Max ionic steps)
IBRION =  2
#SMASS=1            #(Algorithm: 0-MD, 1-Quasi-New, 2-CG)
POTIM=0.5
ISIF   =  2           #(Stress/relaxation: 2-Ions, 3-Shape/Ions/V, 4-Shape/Ions)
EDIFFG = -2E-02        #(Ionic convergence, eV/AA)
# ISYM =  2            #(Symmetry: 0=none, 2=GGA, 3=hybrids)
#AMIX   = 0.10            
#BMIX   = 3.00           
#AMIN   = 0.01