System = SRO
ISTART = 0 #continue = 1, from scratch = 0
ICHARG = 2 #continue = 1, superpostion of atomic charge densities = 2 
ENCUT = 500
ISMEAR = 0
SIGMA = 0.05
NEDOS = 901
NCORE = 4
KPAR = 4
GGA = PS

#magnetism
#ISPIN = 2
#MAGMOM = 8*0 4 4 4 4 4 4 4 4  24*0

#U
#LORBIT = 11
#LDAU = .TRUE.
#LDAUTYPE = 1
#LDAUL = -1 2 -1 #l quantum number to which U is added. -1 no, l = 2 d orbirtal
#LDAUU = 0 2.6 0 # U which is added to every atom, so U = 3.5 for Mn d orbital
#LDAUJ = 0 0.6 0
#LMAXMIX = 4

#MD
ISYM = 0
ISIF = 3
MDALGO=3               # use Langevin thermostat
LANGEVIN_GAMMA = 1.0 1.0 1.0  # friction coef. for atomic DoFs for each species (A B X_3)
LANGEVIN_GAMMA_L=3.0   # friction coef. for the lattice DoFs
PMASS=300              # mass for lattice DoFs
LATTICE_CONSTRAINTS = T T T   # fix x&y, release z lattice dynamics
PSTRESS=0.001          # P is set at 0.001 KB.
POTIM =  0.5 # MD tijdstap in fs
IBRION = 0
SMASS = 0
TEBEG = 100.0 #start temp
TEEND = 1100 # eind temp
NSW  =  250000 #2 K/ps
NBLOCK = 10
NWRITE = 1
NELM = 100
INIWAV = 1
IWAVPR = 1
LWAVE = .FALSE.
LCHARG = .FALSE.

###############################
### MACHINE-LEARNING         ###
################################
### General parameters       ###
ML_LMLFF = .TRUE.  # Set as LMLFF_FF = .TRUE., when some machine-learning force field calculations are executed. Default is .FALSE.
ML_ISTART = 2      # Parameter to control restarting calculations. Set 0, 1 or 2.
                      # When you execute the training from the scratch, this needs to be set to 0. 
                      # When you restart the training reading the previous ab initio data (ABCAR file), this needs to be set to 1. When you only want to use the force field and no DFT this has to be 2.
ML_RCUT1 = 6.0        # Cutoff radius used for calculating the radial descriptor. Default is RCUT2_FFM.
ML_RCUT2 = 5.0        # Cutoff radius used for calculating the angular descriptor. Default is 5.0 (Angst).
