Element = Lattice = Model = Element: H Lattice: hcp Model: EAM_Dynamo_BonnyTerentyev_2014EAM2_W__MO_626183701337_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: -0.000000 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [3.00061969] Tmp Energy: -6.680476351686767e-12 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: 0.000000 Iterations: 36 Function evaluations: 104 Tmp Lattice Constants: [3.0375] Tmp Energy: 0.0 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.000000 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [3.00061969] Tmp Energy: -6.6804763516867555e-12 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: 0.000000 Iterations: 33 Function evaluations: 96 Tmp Lattice Constants: [3.025] Tmp Energy: 0.0 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.000000 Iterations: 32 Function evaluations: 71 Tmp Lattice Constants: [3.00061969] Tmp Energy: -6.680476351686759e-12 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.0006196895614297, 3.919993147506115] Optimization terminated successfully. Current function value: -0.000000 Iterations: 75 Function evaluations: 172 Tmp Lattice Constants: [3.10367282 4.8136432 ] Tmp Energy: -3.340238175843387e-12 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.0006196895614297, 4.164992719225247] Optimization terminated successfully. Current function value: 0.000000 Iterations: 37 Function evaluations: 138 Tmp Lattice Constants: [3.03812744 4.94592885] Tmp Energy: 0.0 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.0006196895614297, 4.40999229094438] Optimization terminated successfully. Current function value: 0.000000 Iterations: 36 Function evaluations: 136 Tmp Lattice Constants: [3.22566617 4.74074171] Tmp Energy: 0.0 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.0006196895614297, 4.654991862663511] Optimization terminated successfully. Current function value: -0.000000 Iterations: 63 Function evaluations: 170 Tmp Lattice Constants: [3.00061969 5.12049105] Tmp Energy: -3.3402381758433862e-12 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.0006196895614297, 4.899991434382644] Optimization terminated successfully. Current function value: -0.000000 Iterations: 59 Function evaluations: 132 Tmp Lattice Constants: [3.00061969 4.89999143] Tmp Energy: -6.680476351686767e-12 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.0006196895614297, 5.144991006101776] Optimization terminated successfully. Current function value: -0.000000 Iterations: 61 Function evaluations: 187 Tmp Lattice Constants: [3.00061969 5.14499101] Tmp Energy: -3.3402381758433862e-12 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.0006196895614297, 5.3899905778209085] Optimization terminated successfully. Current function value: -0.000000 Iterations: 61 Function evaluations: 187 Tmp Lattice Constants: [3.00061969 5.38999058] Tmp Energy: -3.3402381758433862e-12 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.0006196895614297, 5.63499014954004] Optimization terminated successfully. Current function value: -0.000000 Iterations: 61 Function evaluations: 187 Tmp Lattice Constants: [3.00061969 5.63499015] Tmp Energy: -3.3402381758433862e-12 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.0006196895614297, 5.8799897212591725] Optimization terminated successfully. Current function value: -0.000000 Iterations: 61 Function evaluations: 187 Tmp Lattice Constants: [3.00061969 5.87998972] Tmp Energy: -3.3402381758433862e-12 -------- Lattice Constants: [3.00061969 4.89999143] Energy: -6.680476351686767e-12 Lattice Constants: 3.0006196895614297 4.899991434382644 [ { "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" [ "H" "H" ] } "a" { "source-value" 3.0006196895614297 "source-unit" "angstrom" } "c" { "source-value" 4.899991434382644 "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" 6.680476351686767e-12 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "H" "H" ] } "a" { "source-value" 3.0006196895614297 "source-unit" "angstrom" } "c" { "source-value" 4.899991434382644 "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" } } ]