Element = Lattice = Model = Element: Fe Lattice: hcp Model: EAM_Dynamo_Marinica_2011_Fe__MO_255315407910_000 Relaxation with c/a ratio fixed Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.0] Creating new atoms: (1, 1, 1) Optimization terminated successfully. Current function value: -4.062895 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.56587399] Tmp Energy: -4.06289460096652 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.062895 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [2.56587398] Tmp Energy: -4.06289460096653 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.062895 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.56587395] Tmp Energy: -4.062894600966524 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.062895 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.56587395] Tmp Energy: -4.062894600966528 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.062895 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.56587397] Tmp Energy: -4.0628946009665245 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5658739774604333, 3.3520437275005905] Optimization terminated successfully. Current function value: -4.086244 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [2.64359044 4.01707353] Tmp Energy: -4.086243714869668 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5658739774604333, 3.561546460469377] Optimization terminated successfully. Current function value: -4.086244 Iterations: 69 Function evaluations: 152 Tmp Lattice Constants: [2.64359045 4.01707352] Tmp Energy: -4.086243714869664 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5658739774604333, 3.7710491934381642] Optimization terminated successfully. Current function value: -4.086244 Iterations: 69 Function evaluations: 152 Tmp Lattice Constants: [2.64359044 4.01707349] Tmp Energy: -4.086243714869668 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5658739774604333, 3.980551926406951] Optimization terminated successfully. Current function value: -4.086244 Iterations: 66 Function evaluations: 145 Tmp Lattice Constants: [2.64359046 4.01707349] Tmp Energy: -4.086243714869669 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5658739774604333, 4.190054659375738] Optimization terminated successfully. Current function value: -4.086244 Iterations: 61 Function evaluations: 135 Tmp Lattice Constants: [2.64359048 4.01707346] Tmp Energy: -4.086243714869663 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5658739774604333, 4.3995573923445255] Optimization terminated successfully. Current function value: -4.086244 Iterations: 69 Function evaluations: 153 Tmp Lattice Constants: [2.64359047 4.01707344] Tmp Energy: -4.086243714869666 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5658739774604333, 4.609060125313312] Optimization terminated successfully. Current function value: -4.086244 Iterations: 68 Function evaluations: 143 Tmp Lattice Constants: [2.64359043 4.01707347] Tmp Energy: -4.086243714869662 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5658739774604333, 4.818562858282098] Optimization terminated successfully. Current function value: -4.086244 Iterations: 74 Function evaluations: 160 Tmp Lattice Constants: [2.64359043 4.01707351] Tmp Energy: -4.086243714869665 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5658739774604333, 5.028065591250885] Optimization terminated successfully. Current function value: -4.086244 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [2.64359045 4.01707351] Tmp Energy: -4.086243714869665 -------- Lattice Constants: [2.64359046 4.01707349] Energy: -4.086243714869669 Lattice Constants: 2.6435904570443647 4.017073493024965 [ { "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-hexagonal-crystal-npt" "instance-id" 1 "cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.6435904570443647 "source-unit" "angstrom" } "c" { "source-value" 4.017073493024965 "source-unit" "angstrom" } "basis-atom-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] [ 0.6666666666666666 0.3333333333333333 0.5 ] ] } "space-group" { "source-value" "P63/mmc" } "temperature" { "source-value" 0 "source-unit" "K" } } { "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-free-energy-hexagonal-crystal" "instance-id" 2 "cohesive-free-energy" { "source-value" 4.086243714869669 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.6435904570443647 "source-unit" "angstrom" } "c" { "source-value" 4.017073493024965 "source-unit" "angstrom" } "basis-atom-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] [ 0.6666666666666666 0.3333333333333333 0.5 ] ] } "space-group" { "source-value" "P63/mmc" } "temperature" { "source-value" 0 "source-unit" "K" } } ]