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it call l-bfgs-b routine till: - the convergence criteria defined in cg.optional are reached (f(i,j)<fmax for all i,j) - the algorithm is not able to find the smaller energy in spite of f>fmax - the maximum number of steps exceeds

setting of input files:
 iquench = -5
 nstepf = 1000 ! ! Max number of opt steps, default value = 100
 dt = 0.5 !/only if FIRE minimization is used - last parameter in cgopt.optional >0/

This routine uses the same input file as Conjiged Gradients (iquench = -4). It does not use all parameters, but they must be there.

 0.1                  ! NOT USED in BFGS
 0.1                  ! NOT USED in BFGS
 0.00000001           ! NOT USED in BFGS (total energy tolerance )
 0.001                ! fmax - force tolerance - end of minimization if fij<fmax
 10000                ! NOT MORE USED IN BFGS (Max number of opt steps) - now the max. number of steps is given by parameter nstepf in
 0                    ! number of restarts in case ftot>fmax (it seems it nave no effect)
 0                    ! if >0 then dt must be defined in Number of FIRE downhill steps after BFGS minimization "fails"
bfgs_minimization.txt · Last modified: 2014/07/08 11:40 (external edit)