Editing INCAR (section)

=Parameters that all INCAR files should have= 

The minimum INCAR file must contain at least the following parameters: 

 general:            
   SYSTEM = name-of-the-system
   ISTART =   0     # 0: new, 2: read WC
   ICHARG =   2     # 0: get from WC , 1: get from CHGCAR, 2: new
   GGA    =   PE    # PE: PBE 
   ISPIN  =   1     # Use 2 for spin-polarized calculations
                      
 electronic steps:    
   ENCUT  = 450     # Energy cutoff.   
   ISMEAR =   0     # Smearing: 0: Gaussian; 1+: MP. 
   SIGMA  =   0.03  # Smearing width   
   LREAL  =   Auto  # 
   EDIFF  =   1E-5  # 
                       
 ionic steps:         
   IBRION =   2     # 0: MD; 1,2,3: relaxations; 5: frq.; 44: IDM. 
   POTIM  =   0.15  #                  
   EDIFFG =  -0.03  # Positive in eV; negative in eV/Å
   NSW    =  50     #      

The '''general''' section has the name of the system, the starting parameters for the wavefunctions and electronic density, the density functional (PBE in the example), and the spin. Optional flags: MAGMOM, NUPDOWN. For [[#DFT+U|DFT+U]] and [[hybrid functionals]], additional flags may be needed.  

The '''electronic steps''' section has the energy cutoff, the smearing, the algorithm, the projection scheme, and finishes with the electronic convergence threshold. Optional flags: Maximum/minimum number of electronic cycles (NELM, NELMIN, NELMDL); modifications of mixing scheme (AMIX, BMIX, AMIN). 
    
The '''ionic steps''' section contains the algorithm, the stepsize, the convergence threshold for ionic steps, and the maximum number of ionic steps. Its structure differs for NEB, CI-NEB, and IDM calculations, see below.  

Back to [[Núria López and Group]] / [[Scripts_for_VASP]].