### INCAR template for VASP calculations (adapted from Martin, 2015-12-22)
###
### HOW TO USE THIS TEMPLATE
###  - [1] General Parameters is ALWAYS active.
###  - Activate ONE task section [2]-[9] by deleting the # in front of its tags,
###    and comment out (#) every other task section, including [2].
###    With [2] commented out, NSW defaults to 0 (a static run).
###  - Add-ons [10]-[13] can be combined with a task section when needed.
###  - Never leave the same tag active twice (e.g. two ISMEAR lines).
###    Comment out the copy you are not using.
###  - As written, this file runs a geometry optimization ([1] + [2]).

## [1] General Parameters / Electronic Relaxation -- ALWAYS ACTIVE
PREC   = Accurate  # precision
ENCUT  = 500       # plane-wave cutoff energy (eV)
EDIFF  = 1E-8      # convergence criterion for the electronic loop
NELM   = 150       # maximum number of electronic iterations
NELMIN = 4         # minimum number of electronic iterations
KPAR   = 2         # k-points run in parallel (comment out for Bader)
NCORE  = 4         # cores working on each orbital
#LWAVE = .FALSE.   # skips writing WAVECAR; keep commented for DOS, band structure and COHP

## [2] Structure Optimization -- ACTIVE BY DEFAULT (comment out for any other task)
EDIFFG = 1E-6      # convergence criterion for the ionic loop (pos = energy; neg = forces)
NSW    = 1000      # maximum number of ionic steps
IBRION = 1         # ionic update: 1 = quasi-Newton, 2 = conjugate gradient (for bad guesses)
ISIF   = 3         # freedom: 2 = ions; 4 = ions + shape; 3 = ions + shape + volume
MAXMIX = 80        # max steps stored in Broyden mixer (negative: resets after each ionic step)
ISMEAR = 1         # smearing: -5 = insulators/semiconductors/DOS; 0 = large systems (SIGMA = 0.05); 1 = metals (SIGMA = 0.2)

## [3] DOS and Band Structure
#NEDOS  = 1001     # number of DOS grid points
#LORBIT = 10       # write DOSCAR and PROCAR (11 for lm-decomposed orbitals)
#ISMEAR = -5       # tetrahedron method for DOS
# if you add ICHARG = 11, a previous CHGCAR must be in the folder

## [4] Bader Charges and Electron Localization Function
#LAECHG = .TRUE.   # write AECCAR0 + AECCAR2 (core + valence charge) for Bader
#LELF   = .TRUE.   # write ELFCAR
#NPAR   = 1

## [5] COHP Analysis (via LOBSTER)
#LWAVE  = .TRUE.   # LOBSTER needs the WAVECAR
#NSW    = 0        # static run
#ISYM   = -1       # symmetry off
#NBANDS = 600      # should equal the total number of orbitals (see Troubleshooting)
#LORBIT = 12
#ISTART = 0

## [6] Phonon Dispersion via finite displacements
#EDIFF   = 1E-8    # replaces EDIFF in [1] -- don't leave both active
#ISMEAR  = 0
#SIGMA   = 0.01
#ADDGRID = .TRUE.

## [7] Stress Tensor
#ENCUT  = 600      # replaces ENCUT in [1] -- comment that one out
#IBRION = 6
#ISIF   = 6
#NSW    = 1
#NFREE  = 2
## additionally for DFPT (replaces IBRION = 6 above):
#IBRION = 8
#NWRITE = 3

## [8] Supercell (band offset) calculations
#LVHAR = .TRUE.
#AMIN  = 0.1

## [9] Born Effective Charge
#LEPSILON = .TRUE. # dielectric matrix
#LOPTICS  = .TRUE. # DFPT including empty bands for hybrid functionals

## ---------- ADD-ONS (combine with a task section above) ----------

## [10] Spin Polarization / Magnetism
#ISPIN  = 2        # spin-polarized calculation
#MAGMOM = 4*0 4*1  # starting moment per atom, in POSCAR order (here 4 atoms at 0, then 4 at 1)

## [11] Hybrid Calculations -- ONLY add to [2] if a normal optimization won't converge (very slow)
#LHFCALC  = .TRUE. # use HF/DFT hybrid functionals
#AEXX     = 0.25   # fraction of exact exchange
#AGGAX    = 0.75   # fraction of GGA exchange
#ALGO     = Damped # electronic minimization algorithm (damped velocity friction)
#TIME     = 0.05   # time step for ALGO = Damped (lower it if convergence fails)
#PRECFOCK = FAST   # FFT grid for the exact exchange
#HFSCREEN = 0.2    # range-separation parameter
#NKREDX   = 2      # grid reduction factors: each KPOINTS number must be divisible by these
#NKREDY   = 2
#NKREDZ   = 2

## [12] Spin-Orbit Coupling -- run with vasp_ncl, not vasp_std
#LSORBIT       = .TRUE.
#LNONCOLLINEAR = .TRUE.

## [13] GGA+U, Coulomb interaction energy (see Hubbard U Correction)
#LDAU      = .TRUE.
#LDAUTYPE  = 1     # 1 = Liechtenstein et al.; 2 = Dudarev (only U - J is meaningful)
#LDAUPRINT = 0
#LDAUL     = -1 2 -1 -1  # orbital to correct, one per species in POSCAR order: -1 = none, 2 = d, 3 = f
#LDAUU     = 0 3.71 0 0  # U (eV), one per species
#LDAUJ     = 0 0 0 0     # J (eV), one per species
#LASPH     = .TRUE.