TIGHTCONV 1.0D-6 
SLOPPYCONV 1.0D-5
RADIUS 10.0
MAXERISE 1.0D-5
MAXBFGS 0.2D0
UPDATES 50
CENTRE
! DEBUG
SAVE 10
EDIFF 0.003
MAXIT 600 500 
XTB water21 
STEPS 10 1.0
TEMPERATURE 0.01
STEP 0.55 0.0