SYSTEM=NH3 fixed-H constrained N inversion ring-polymer teaching case
ENCUT=400
PREC=Accurate
EDIFF=1e-6
EDIFFG=-0.02
ISPIN=1
ISYM=0
ISMEAR=0
SIGMA=0.05
NELM=160
ALGO=Normal
LREAL=.FALSE.
LASPH=.TRUE.
IBRION=3
POTIM=0
NSW=80
ISIF=2
ICHAIN=4
IMAGES=4
IOPT=0
NCORE=1
LWAVE=.FALSE.
LCHARG=.FALSE.
Qltol=0.01
QdR=0.005
Qmaxmove=0.02
Qdt=0.05
Qnl=4
Qifcg=.TRUE.
Qtpz=120
Qdo_ins=.TRUE.
Qdo_pre=.FALSE.
Qftol=0.02
