#General
 SYSTEM = Ru-MOF
 ISTART = 0
 ICHARG = 2
 GGA = PE

#Spin
 ISPIN = 2
 MAGMOM = 24*4.0 24*8.0 605*0.1 #CHECK
 LORBIT = 11
 NUPDOWN = 72

#Electronic Steps
 ISMEAR = 0
 SIGMA = 0.03
 ENCUT = 450
 EDIFF = 1E-6
 NELM = 150
 ALGO = Fast
 LREAL = Auto 

#Ionic (Geometry) Opt
 IBRION = 5
# ISIF = 2 
 NSW = 1
 POTIM = 0.015
# EDIFFG = -0.025
 NFREE = 2

#Dipole Correction
# LDIPOL = .TRUE.
# IDIPOL = 3

#Output
 LWAVE = .FALSE.
 LCHARG = .TRUE.

#van der Waals
 LVDW = .TRUE. 
 VDW_VERSION = 2 ; VDW_RADIUS = 40 ; VDW_SCALING = 0.75    
#Parameters    Ru     Cl     O     C      H   
 VDW_C6 =     4.168   5.07   0.70   1.75   0.14
 VDW_R0 =     1.639   1.639  1.342  1.452  1.001

#Parallelization
# NPAR = 8
# NSIM = 415
# NBANDS = 1660