Element = Lattice = Model = Element: Fe Lattice: hcp Model: EAM_Dynamo_AcklandBaconCalder_1997_Fe__MO_142799717516_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: -4.261839 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [2.60218457] Tmp Energy: -4.261839362652919 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.261839 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.60218455] Tmp Energy: -4.261839362652917 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.261839 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.60218456] Tmp Energy: -4.261839362652915 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.261839 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.60218458] Tmp Energy: -4.26183936265291 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.261839 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.60218456] Tmp Energy: -4.261839362652911 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.6021845698356643, 3.399479686741929] Optimization terminated successfully. Current function value: -4.261839 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [2.60218456 4.24934959] Tmp Energy: -4.261839362652913 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.6021845698356643, 3.6119471671632994] Optimization terminated successfully. Current function value: -4.261839 Iterations: 74 Function evaluations: 161 Tmp Lattice Constants: [2.60218458 4.24934961] Tmp Energy: -4.261839362652913 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.6021845698356643, 3.8244146475846703] Optimization terminated successfully. Current function value: -4.261839 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [2.60218456 4.24934956] Tmp Energy: -4.261839362652913 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.6021845698356643, 4.036882128006041] Optimization terminated successfully. Current function value: -4.261839 Iterations: 62 Function evaluations: 137 Tmp Lattice Constants: [2.60218458 4.2493496 ] Tmp Energy: -4.261839362652912 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.6021845698356643, 4.249349608427411] Optimization terminated successfully. Current function value: -4.261839 Iterations: 60 Function evaluations: 133 Tmp Lattice Constants: [2.60218457 4.24934958] Tmp Energy: -4.2618393626529105 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.6021845698356643, 4.461817088848782] Optimization terminated successfully. Current function value: -4.261839 Iterations: 68 Function evaluations: 151 Tmp Lattice Constants: [2.60218456 4.2493496 ] Tmp Energy: -4.261839362652913 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.6021845698356643, 4.674284569270153] Optimization terminated successfully. Current function value: -4.261839 Iterations: 66 Function evaluations: 148 Tmp Lattice Constants: [2.60218456 4.24934954] Tmp Energy: -4.261839362652914 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.6021845698356643, 4.886752049691522] Optimization terminated successfully. Current function value: -4.261839 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [2.60218457 4.24934958] Tmp Energy: -4.261839362652914 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.6021845698356643, 5.099219530112893] Optimization terminated successfully. Current function value: -4.261839 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [2.60218455 4.24934963] Tmp Energy: -4.261839362652912 -------- Lattice Constants: [2.60218456 4.24934954] Energy: -4.261839362652914 Lattice Constants: 2.6021845608276024 4.249349540967138 [ { "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" 2.6021845608276024 "source-unit" "angstrom" } "c" { "source-value" 4.249349540967138 "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" 4.261839362652914 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.6021845608276024 "source-unit" "angstrom" } "c" { "source-value" 4.249349540967138 "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" } } ]