# Starting options
ISTART=0
LWAVE=True
 
# Alg elect
ALGO=Normal      # Electron min alg
ISMEAR=-5      # Partial occupancies for wavef: -5 tetrahedron w Bloch correct 
SIGMA=0.05     # 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. (recommanded, but might try to change if in K space there are probelms)

# 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

# Tolerance  
NELM=170       # Electrons relax max steps
NELMIN=3       # Minimum number of electron SC steps
EDIFF=1e-06 	# Electron tolerance 
EDIFFG=0.0001 	# Ions tolerance. 0=do exact NSW relax
NSW=0          # Ions relax max steps

# Parallelization: ~#ofCPUs (2*#ofNodes=#ntasks/20 on Ir5)
NCORE=5

