Global Parameters
ISTART =  1            (Read existing wavefunction; if there)
ISPIN =  1           (Spin polarised DFT)
ICHARG =  1         (Non-self-consistent: GGA/LDA band structures)
LREAL  = F       (Projection operators: automatic)
# ENCUT  =  520        (Cut-off energy for plane wave basis set, in eV)
PREC   =  Normal       (Precision level)
LWAVE  = .F        (Write WAVECAR or not)
LCHARG = .F.        (Write CHGCAR or not)
ADDGRID= .TRUE.        (Increase grid; helps GGA convergence)
# LVTOT  = .F.      (Write total electrostatic potential into LOCPOT or not)
# LVHAR  = .F.      (Write ionic + Hartree electrostatic potential into LOCPOT or not)
# LPLANE = .TRUE.      (Real space distribution; supercells)
# NPAR   = 4           (Max is no. nodes; don't set for hybrids)
# NWRITE = 2           (Medium-level output)
# KPAR   = 2           (Divides k-grid into separate groups)
# NGX    = 500         (FFT grid mesh density for nice charge/potential plots)
# NGY    = 500         (FFT grid mesh density for nice charge/potential plots)
# NGZ    = 500         (FFT grid mesh density for nice charge/potential plots)
 
Electronic Relaxation
ISMEAR =  0            (Gaussian smearing; metals:1)
SIGMA  =  0.02         (Smearing value in eV; metals:0.2)
NELM   =  120           (Max electronic SCF steps)
NELMIN =  6            (Min electronic SCF steps)
EDIFF  =  1E-05        (SCF energy convergence; in eV)
# GGA  =  PE           (PBEsol exchange-correlation)
ALGO   =  Normal
IVDW   =  11

Ionic Relaxation
NSW    =  1000          (Max ionic steps)
IBRION =  2            (Algorithm: 0-MD; 1-Quasi-New; 2-CG)
ISIF   =  3            (Stress/relaxation: 2-Ions, 3-Shape/Ions/V, 4-Shape/Ions)
EDIFFG =  -0.01        (Ionic convergence; eV/AA)
# ISYM =  2            (Symmetry: 0=none; 2=GGA; 3=hybrids)

