#____ Standard
SYSTEM = Ru3CO12
LPLANE = .TRUE.
NPAR = 6

#____ SCF
ISMEAR = 0; SIGMA=0.02
#ISMEAR = -5
LREAL = .FALSE.
ENCUT = 600
PREC = Accurate
NELM = 650
ALGO = Fast # not recommended for Hybrid Functionals
#Algo = Damped; Time = 0.5 # recommended for Hybrid Functionals
ISYM = -1
NSIM= 4
#ADDGRID=.TRUE.

#____ DFT+U
#LDAU = .TRUE.
#LDAUTYPE = 2          # Dudarev's approach
#LDAUL = 2 -1 -1         # l-quantum number for which the on-site interaction is added
#LDAUU = 4.10 0.00 0.00    # on-site Coulomb interaction
#LDAUJ = 0.00 0.00 0.00    # on-site exchange interactions
#LDAUPRINT = 2         # Write occupancy matrix to the OUTCAR file
#____ Hybrid Functionals
#LHFCALC = .TRUE. # don't forget to use the "damped" algorithm (Algo = Damped; Time = 0.5)
#HFSCREEN = 0.2   # HSE06

#____ VdW
#IVDW=11

#____ Solvent
LSOL = .False.
#LSOL = .True.
#EB_K = 4.33

#____ Spin
ISPIN = 1
#MAGMOM= 147*0.1 400*0.

#____ Relax
#IBRION = -1; NSW = -1    # Single Point (VASPSol par exemple)
#IBRION = 2; NSW = 200
#IBRION = 1; NSW = 300 ; NFREE=15
#IBRION = 1; NSW = 300
#POTIM = 0.2
#EDIFFG = -0.02
#ISIF = 3

#____ VIBRATIONS
IBRION = 5
NFREE = 2
NSW = 1
POTIM=0.0005
ediff=1.e-7
ADDGRID=.TRUE.

#____ IR Intensities
#IBRION = 7
#LEPSILON = .True.
#NFREE = 2
#NSW = 1
#NWRITE = 3
#POTIM=0.0005
#ediff=1.e-8
#ADDGRID=.TRUE.

#____ Output
#LWAVE=.True. ; ISTART = 0 #VASPSol - Single Point 1er calc.
#LWAVE=.False. ; ISTART = 1 #VASPSol
LWAVE=.False. ; ISTART = 0
LCHARG=.False.
LORBIT=12

#____ LOBSTER
#LWAVE = .True.
#LORBIT = 12
#NBANDS = 34 #adapt to your system (expected value = local basis set size)
#NEDOS = 2000

