# +-----------------------------+ #
# |           INCAR             | #
# | Startparameter for this run | #
# +-----------------------------+ #

NWRITE =      2
ISTART =      0
GGA    =     PE
LVDW   =  .TRUE.

# Spin polarization!
ISPIN  =      2 # or 2 for magnetic systems!!
NUPDOWN=      4

# PBE + U calculation:
LDAU = .TRUE.                    # Switch on LDA+U
LDAUTYPE = 2                     # LSDA + U Dudarev's approach = type 2 in vasp

# Add on-site interaction for the repective atoms (same order as in POSCAR) 
LDAUL = -1   2   -1   -1   -1   -1 # 2 for d-orbital interactions, -1 no on-site interaction
LDAUU = 0.0  4.5  0.0  0.0  0.0  0.0  # Define U-parameters for on-site Coulomb interaction
LDAUJ = 0.0  1.0  0.0  0.0  0.0  0.0 # Define J-parameters for on-site Exchange interaction
LDAUPRINT = 2                    # to print occupation matrix in OUTCAR
LASPH = .TRUE.                   
LMAXMIX = 4 #in the case of LDA+U calculations LMAXMIX must be increased to 4 for d-electrons

# ==> Electronic Relaxation <== #
ENCUT  =  450.0
EDIFF  = 0.1E-05
LREAL  =  AUTO
NELM   =    80
NELMIN =     4

Electronic Relaxation 2 (details)
IALGO  =     48

# ==>   Ionic Relaxation   <== #
EDIFFG = -0.15E-01
IBRION =    2 
IWAVPR =   11
NSW    =    1 
POTIM  = 0.08

# ==>  DOS related values  <== #
ISMEAR =  0 
SIGMA  =   0.05

# For local charges and magnetization
LORBIT = 11 # gives magnetic moments and DOS

# Do not write WAVECAR files in order to save memory
LWAVE = .FALSE.