Element = Lattice = Model = Element: Fe Lattice: hcp Model: EAM_Dynamo_Zhou_Johnson_Fe__MO_650279905230_004 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: -4.139260 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.57721561] Tmp Energy: -4.13926024677 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.139260 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.5772156] Tmp Energy: -4.13926024677 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.139260 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.57721561] Tmp Energy: -4.13926024677 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.139260 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.57721561] Tmp Energy: -4.13926024677 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.139260 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.57721558] Tmp Energy: -4.13926024677 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5772155976970685, 3.36686035813322] Optimization terminated successfully. Current function value: -4.147901 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [2.53895857 4.31414274] Tmp Energy: -4.14790107816 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5772155976970685, 3.577289130516546] Optimization terminated successfully. Current function value: -4.147901 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [2.53895857 4.31414271] Tmp Energy: -4.14790107816 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5772155976970685, 3.7877179028998724] Optimization terminated successfully. Current function value: -4.147901 Iterations: 73 Function evaluations: 151 Tmp Lattice Constants: [2.53895854 4.31414278] Tmp Energy: -4.14790107816 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5772155976970685, 3.9981466752831984] Optimization terminated successfully. Current function value: -4.147901 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [2.53895856 4.31414277] Tmp Energy: -4.14790107816 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5772155976970685, 4.208575447666525] Optimization terminated successfully. Current function value: -4.147901 Iterations: 67 Function evaluations: 142 Tmp Lattice Constants: [2.53895855 4.31414276] Tmp Energy: -4.14790107816 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5772155976970685, 4.419004220049851] Optimization terminated successfully. Current function value: -4.147901 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [2.53895857 4.31414277] Tmp Energy: -4.14790107816 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5772155976970685, 4.629432992433178] Optimization terminated successfully. Current function value: -4.147901 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [2.53895855 4.31414283] Tmp Energy: -4.14790107816 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5772155976970685, 4.839861764816503] Optimization terminated successfully. Current function value: -4.147901 Iterations: 77 Function evaluations: 158 Tmp Lattice Constants: [2.53895857 4.31414282] Tmp Energy: -4.14790107816 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5772155976970685, 5.05029053719983] Optimization terminated successfully. Current function value: -4.147901 Iterations: 78 Function evaluations: 166 Tmp Lattice Constants: [2.53895858 4.31414284] Tmp Energy: -4.14790107816 -------- Lattice Constants: [2.53895856 4.31414277] Energy: -4.14790107816 Lattice Constants: 2.53895855859 4.31414277437 [ { "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" 2.5389585585912275 "source-unit" "angstrom" } "c" { "source-value" 4.314142774374133 "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" 4.147901078155189 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.5389585585912275 "source-unit" "angstrom" } "c" { "source-value" 4.314142774374133 "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" } } ]