! DEBUG

CONCUTABS 0.02 0.005
QCIRESET 2000
QCI 1.D-3 1.0 1.0 9.0 0.0 64 0 300000 1000 400000 1.0 1.5
CHECKREP 100 1.25
QCIIMAGEDENS 100.0 15
KINT 3.0
QCIADJUSTK 5 12.0 1.01 1.0 3.0
INTSPRINGACTIVE
INTFREEZE 0.02D0 5
MAXCON 10
QCICONCUT 50.0
QCICYCLES 0.0 200

STEPS 500
BFGSTS 1000 5 15 0.01 100
BFGSTSPC 0.001
USEDIAG 2
NOHESS
BFGSSTEPS 3000
BFGSMIN 1.0D-6
EDIFFTOL  0.004
CONVERGE 0.01 1.0D-6
GEOMDIFFTOL  0.3D0
UPDATES 50 10 5 5
MAXERISE 1.0D-1 0.005D0
MAXSTEP  0.02
TRAD     0.2
MAXMAX   0.03
MINMAX 0.005
MAXBFGS 0.02 0.1

NOFRQS
DUMPALLPATHS
PATH 
NOPOINTS
PUSHOPT 0.01 0.001 100
NEWCONNECT 50 3 10.0 20.0 11 1.0 0.0001
! adding images if NEWNEB wants more than QCI supplies looks wrong
NEWNEB 15 400 0.0001
NEBMAXERISE 2.0D0
NEBK 100.0
ADJUSTK 20 6.0 1.03D0 5.0D0 1.0D2
REOPTIMISEENDPOINTS
DIJKSTRA EXP

PERMDIST
ATOMMATCHDIST
! these lines are needed for alignment and interpolation in fractional coordinates
PARAMS 1.0D0 1.0D0 1.0D0
BULK   1.0D0 1.0D0 1.0D0
! this line provides the fixed box geometry
PERIODIC 10.8618995568 10.8618995568 10.8618995568 90.0 90.0 90.0
! special case for alignment with cubic cell
OHCELL
! MINIMUMIMAGE

MANYBODYREADFRAC
MANYBODYSTART SW