Element = Lattice = Model = Element: P Lattice: hcp Model: EAM_Dynamo_AcklandMendelevSrolovitz_2004_FeP__MO_884343146310_005 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: -1.882761 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [3.32205772] Tmp Energy: -1.8827610067385772 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.882761 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.32205771] Tmp Energy: -1.882761006738577 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.882761 Iterations: 37 Function evaluations: 77 Tmp Lattice Constants: [3.32205771] Tmp Energy: -1.8827610067385765 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.882761 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [3.32205773] Tmp Energy: -1.882761006738578 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.882761 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [3.32205772] Tmp Energy: -1.8827610067385776 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.3220577285625064, 4.339918043225302] Optimization terminated successfully. Current function value: -1.882761 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [3.32205771 5.42489755] Tmp Energy: -1.8827610067385772 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.3220577285625064, 4.611162920926884] Optimization terminated successfully. Current function value: -1.882761 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [3.3220577 5.42489755] Tmp Energy: -1.8827610067385763 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.3220577285625064, 4.882407798628465] Optimization terminated successfully. Current function value: -1.882761 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [3.32205773 5.42489754] Tmp Energy: -1.8827610067385776 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.3220577285625064, 5.153652676330046] Optimization terminated successfully. Current function value: -1.882761 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [3.32205774 5.42489753] Tmp Energy: -1.8827610067385776 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.3220577285625064, 5.424897554031628] Optimization terminated successfully. Current function value: -1.882761 Iterations: 68 Function evaluations: 141 Tmp Lattice Constants: [3.32205773 5.42489755] Tmp Energy: -1.8827610067385772 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.3220577285625064, 5.69614243173321] Optimization terminated successfully. Current function value: -1.882761 Iterations: 68 Function evaluations: 144 Tmp Lattice Constants: [3.32205771 5.42489753] Tmp Energy: -1.8827610067385772 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.3220577285625064, 5.967387309434791] Optimization terminated successfully. Current function value: -1.882761 Iterations: 67 Function evaluations: 142 Tmp Lattice Constants: [3.32205773 5.42489757] Tmp Energy: -1.8827610067385767 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.3220577285625064, 6.238632187136372] Optimization terminated successfully. Current function value: -1.882761 Iterations: 75 Function evaluations: 156 Tmp Lattice Constants: [3.32205772 5.42489752] Tmp Energy: -1.8827610067385767 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.3220577285625064, 6.509877064837954] Optimization terminated successfully. Current function value: -1.882761 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [3.32205771 5.42489755] Tmp Energy: -1.8827610067385767 -------- Lattice Constants: [3.32205773 5.42489754] Energy: -1.8827610067385776 Lattice Constants: 3.3220577250708168 5.424897535562116 [ { "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" [ "P" "P" ] } "a" { "source-value" 3.3220577250708168 "source-unit" "angstrom" } "c" { "source-value" 5.424897535562116 "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" 1.8827610067385776 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "P" "P" ] } "a" { "source-value" 3.3220577250708168 "source-unit" "angstrom" } "c" { "source-value" 5.424897535562116 "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" } } ]