Element = Lattice = Model = Element: Fe Lattice: hcp Model: Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Fe__MO_147603128437_001 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: -4.103073 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [ 2.56160507] Tmp Energy: -4.1030734206 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.103073 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [ 2.56160506] Tmp Energy: -4.1030734206 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.103073 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [ 2.5616051] Tmp Energy: -4.1030734206 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.103073 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [ 2.56160507] Tmp Energy: -4.1030734206 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.103073 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [ 2.56160506] Tmp Energy: -4.1030734206 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5616050621960302, 3.3464668399523418] Optimization terminated successfully. Current function value: -4.113000 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [ 2.5324282 4.27537964] Tmp Energy: -4.11299998557 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5616050621960302, 3.5556210174493632] Optimization terminated successfully. Current function value: -4.113000 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [ 2.53242819 4.27537963] Tmp Energy: -4.11299998557 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5616050621960302, 3.7647751949463846] Optimization terminated successfully. Current function value: -4.113000 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [ 2.53242822 4.27537968] Tmp Energy: -4.11299998557 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5616050621960302, 3.9739293724434059] Optimization terminated successfully. Current function value: -4.113000 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [ 2.53242819 4.27537964] Tmp Energy: -4.11299998557 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5616050621960302, 4.1830835499404273] Optimization terminated successfully. Current function value: -4.113000 Iterations: 65 Function evaluations: 144 Tmp Lattice Constants: [ 2.53242821 4.27537955] Tmp Energy: -4.11299998557 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5616050621960302, 4.3922377274374487] Optimization terminated successfully. Current function value: -4.113000 Iterations: 70 Function evaluations: 146 Tmp Lattice Constants: [ 2.5324282 4.27537964] Tmp Energy: -4.11299998557 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5616050621960302, 4.60139190493447] Optimization terminated successfully. Current function value: -4.113000 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [ 2.5324282 4.27537976] Tmp Energy: -4.11299998557 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5616050621960302, 4.8105460824314914] Optimization terminated successfully. Current function value: -4.113000 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [ 2.53242819 4.2753797 ] Tmp Energy: -4.11299998557 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5616050621960302, 5.0197002599285128] Optimization terminated successfully. Current function value: -4.113000 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [ 2.53242814 4.27537978] Tmp Energy: -4.11299998557 -------- Lattice Constants: [ 2.53242819 4.27537964] Energy: -4.11299998557 Lattice Constants: 2.53242819285 4.2753796375 [ { "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" 2.5324281928512571 "source-unit" "angstrom" } "c" { "source-value" 4.2753796374965916 "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" 4.1129999855717543 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.5324281928512571 "source-unit" "angstrom" } "c" { "source-value" 4.2753796374965916 "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" } } ]