SYSTERM=beta silicon nitride 168
ISTART=0
#ICHARG= !Default:if ISTART=0, 2;else 0.
! 0_ Calculate charge density from initial wave function
! 1_Read the charge density from file CHGCAR
! 2_Take superposition of atomic charge densities
#INIWAV=
LWAVE=.F
PREC=high !in order to avoid wrap around errors when ELF,we specify high --mannual 46
#electronic relaxation
ENCUT=500 !default taken from POTCAR-file;Cut-off energy for plane wave basis set in eV;
!it has default in potcar,but we should set and keep it constantly for some reason
NELM=80 !default:60;NELM gives the maximum number of electronic SC (selfconsistency) steps which may be performed
EDIFF=0.1E-05 !default:1e-4 allowed error in total energy
#EDIFFG !default:EDIFF*10
ISPIN=2
#ionic relaxtion
IBRION=2 !default:-1,ions are not moved.determines how the ions are updated and moved;if statistic ,then default
ISIF=3 !contrals whether the stress tensor is calculated. Defalt:if IIBRION=0,0; else 2;
#EDIFFG= !default:EDIFF*10;break condition for the ionic relaxation loop;
#
ISMEAR=0 !default:1-Femi-smearing. If we calculate supercell,set it as now;or kpoints error!
SIGMA=0.05 !default:0.2
LREAL=Auto
#LELF=.TRUE !determines whether to creat ELFCAR
#DOS && band
#LORBIT=11
#NBANDS = !(NELECT+NIONS)/2
#something specail
ISYM=0 !default:1; switch symmetry on (1.2 or 3) or off(0) ;if on ,i think it reduce many calculations
#NELECT