# Computation of optimal crystal structure by using a Genetic Algorithm # Number of GA steps ntimimage 5 # Optimize inner coordinates optcell 0 dilatmx 2.0 chkdilatmx 0 # number of population elements nimage 10 # do not use symmetry chksymbreak 0 #Generate random atomic positions but no closer than covalent radius random_atpos 2 # choose Genetic Algorithm imgmov 4 # variables for GA ga_fitness 1 ga_opt_percent 0.25 ga_n_rules 4 ga_rules 1 2 3 4 acell 3*5.0d0 ecut 2.0d0 ecutsm 0.5d0 natom 8 ntime 5 nstep 10 ntypat 1 toldff 2.0d-4 typat 8*1 znucl 1 # Kpoint grid kptopt 1 ngkpt 1 1 1 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosGTH_pwteter/01h.pspgth" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t27.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -easy #%% [paral_info] #%% max_nprocs = 10 #%% [extra_info] #%% authors = Unknown #%% keywords = STRING #%% description = #%% Genetic algorithm structure random search. #%% Hydrogen has been used as an example. No physical meaning. #%% Number of images is only 10 but experience shows that at #%% least 20 are fine. #%% topics = GeoOpt #%%