# Starting options
ISTART=1
LWAVE=True     # We need to be able to restart the run easly
 
# Alg elect
ALGO=Normal    # Electron min alg
ISMEAR=0      # Partial occupancies for wavef: -5 tetra w BlochCorr (gap) 2 MP scheme (metal)
SIGMA=0.025     # Smearing of ISMEAR method
ENCUT=800      # [eV] Largest energy for plan waves basis set
ISPIN=2        # Spin polarization: 2=spin pol calc
ICHARG=2       # Initial charge construction: 2=superpos atm charges
PREC=Accurate  # Set FFT grid
LREAL=False    # No real space projection. 
IMIX = 1
AMIX = 0.1
BMIX = 0.0001
AMIX_MAG = 0.2
BMIX_MAG = 0.0001
 
# Alg ions     
IBRION=2       # Ions update alg: 2=Conj grad minimiz
ISIF=3         # Stress and realx d-of-freedom: 3=atm pos cell shape and vo
POTIM=0.2

# Tolerance  
NELM=450       # Electrons relax max steps
NELMIN=5       # Minimum number of electron SC steps
EDIFF=2.1e-06 	# Electron tolerance 
EDIFFG=0.00021 	# Ions tolerance. 0=do exact NSW relax
NSW=200        # Ions relax max steps

# SCAN only tags
METAGGA=SCAN 
LUSE_VDW=True  # Enable vdW corrections. With SCAN means VV10
BPARAM=15.7    # Correl en damping. b=15.7 in Perdew PRX
LASPH=True     # Aspherical contributions
ADDGRID=True   # Support grid: 8x than NG(XYZ)F

# Parallelization: ~#ofCPUs (2*#ofNodes=#ntasks/20 on Ir5)
NCORE=10

