#General
 SYSTEM = DMF-MeOH-ZifBr
 ISTART = 0
 ICHARG = 1
 GGA = PE

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

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

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

#van der Waals
 IVDW = 12