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
ADJUSTK 1 5 1.5
maxbfgs  1.2 0.3                              
NEBK 5.0                                      
MAXSTEP 0.3                                   
NEWNEB 2  6  0.03                             
updates 100 100                               
bfgsts 14 10 30 0.050 100
maxmax 0.13
bfgssteps 10000                               
steps 200                                     
bulk                                          
nohess                                        
bfgsconv 4.3895D-5                            
usediag 3                                     
optimizets                                    
comment TRAD 2.0