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