comment natoms = 343
comment !R0 =  2.8970
comment !A =   0.7102
comment !rho = 1.6047
comment !cubic box with boxl = 90.
comment rcut = 9.5
comment ! rho scaled = rho * r0 = 4.6488159
comment convergence tolerance is norm(gradient)=1e-3, or that RMS(gradient)=1e-3 / sqrt(3*natoms) = 3.6084391824351612d-05
comment scaled tolerance is tol / A = 5.08087747456e-05
comment scaled maxstep = maxstep / R0 = 0.690369347601
comment scaled boxl = boxl / R0 = 31.066620642043496
comment scaled rcut = rcut / R0 = 3.2792544011
debug
updates 40 10
maxbfgs 0.1
bfgsts 11 7 30 0.08 100
maxmax 0.15
NEWNEB 6 10 0.06
NEBK 3.0
ADJUSTK 1 10.0D0 1.05
bfgssteps 10000
steps 200
bulk
nohess
bfgsconv 4.3895D-5
usediag 3
optimizets