Element = Lattice = Model = Element: Ta Lattice: hcp Model: EAM_Dynamo_RaveloGermannGuerrero_2013Ta2_Ta__MO_330376344314_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: -7.923809 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [2.94518075] Tmp Energy: -7.923809206320232 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -7.923809 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.94518075] Tmp Energy: -7.923809206320224 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -7.923809 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.94518075] Tmp Energy: -7.923809206320238 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -7.923809 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.94518072] Tmp Energy: -7.923809206320215 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -7.923809 Iterations: 33 Function evaluations: 69 Tmp Lattice Constants: [2.94518075] Tmp Energy: -7.92380920632023 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.945180751150474, 3.847568021645623] Optimization terminated successfully. Current function value: -7.924891 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.93067194 4.85542514] Tmp Energy: -7.924890635144837 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.945180751150474, 4.088041022998474] Optimization terminated successfully. Current function value: -7.924891 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [2.93067195 4.85542513] Tmp Energy: -7.924890635144835 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.945180751150474, 4.328514024351326] Optimization terminated successfully. Current function value: -7.924891 Iterations: 69 Function evaluations: 145 Tmp Lattice Constants: [2.93067199 4.85542502] Tmp Energy: -7.924890635144825 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.945180751150474, 4.5689870257041765] Optimization terminated successfully. Current function value: -7.924891 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.93067191 4.85542525] Tmp Energy: -7.92489063514483 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.945180751150474, 4.809460027057028] Optimization terminated successfully. Current function value: -7.924891 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [2.93067192 4.8554251 ] Tmp Energy: -7.924890635144834 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.945180751150474, 5.04993302840988] Optimization terminated successfully. Current function value: -7.924891 Iterations: 63 Function evaluations: 140 Tmp Lattice Constants: [2.93067195 4.85542504] Tmp Energy: -7.924890635144832 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.945180751150474, 5.290406029762732] Optimization terminated successfully. Current function value: -7.924891 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [2.93067202 4.85542498] Tmp Energy: -7.924890635144824 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.945180751150474, 5.530879031115582] Optimization terminated successfully. Current function value: -7.924891 Iterations: 76 Function evaluations: 166 Tmp Lattice Constants: [2.93067194 4.85542508] Tmp Energy: -7.924890635144833 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.945180751150474, 5.7713520324684335] Optimization terminated successfully. Current function value: -7.924891 Iterations: 77 Function evaluations: 160 Tmp Lattice Constants: [2.93067196 4.85542508] Tmp Energy: -7.924890635144837 -------- Lattice Constants: [2.93067194 4.85542514] Energy: -7.924890635144837 Lattice Constants: 2.930671943166019 4.855425142136397 [ { "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" [ "Ta" "Ta" ] } "a" { "source-value" 2.930671943166019 "source-unit" "angstrom" } "c" { "source-value" 4.855425142136397 "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" 7.924890635144837 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ta" "Ta" ] } "a" { "source-value" 2.930671943166019 "source-unit" "angstrom" } "c" { "source-value" 4.855425142136397 "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" } } ]