Available run options for structure optimizations

geo_nasp=option

starting program:

geo_nasp=en

energy step (default)

geo_nasp=gd

gradient step

geo_nasp=rx

relax or statpt step

geo_nrgc=integer

number of optimization cycles (default: 20).

geo_suff=option

switch for UFF start Hessian:

geo_suff=0

no UFF Hessian is used

geo_suff=1

UFF Hessian is used (default)

geo_dqmax=real

maximum allowed atom displacement in a.u. (default: 0.3, see $coordinateupdate).

geo_ecoc=integer

SCF convergence critertia will be $10^{-\mathit{integer}}$ mathend000# a.u. for the energy
(default: integer = 6).

geo_gcoc=integer

gradient convergence criteria in $10^{-\mathit{integer}}$ mathend000# a.u (default: integer = 3).