Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_MendelevKramerBecker_2008_Cu__MO_945691923444_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: -3.276286 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.57269677] Tmp Energy: -3.2762863156058417 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.276286 Iterations: 36 Function evaluations: 81 Tmp Lattice Constants: [2.57269683] Tmp Energy: -3.276286315605842 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.276286 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.57269679] Tmp Energy: -3.276286315605838 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.276286 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.57269681] Tmp Energy: -3.276286315605847 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.276286 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.57269679] Tmp Energy: -3.276286315605842 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5726968051865704, 3.3609570323176303] Optimization terminated successfully. Current function value: -3.276364 Iterations: 75 Function evaluations: 154 Tmp Lattice Constants: [2.56890653 4.21117508] Tmp Energy: -3.276363853421792 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5726968051865704, 3.5710168468374817] Optimization terminated successfully. Current function value: -3.276364 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [2.56890655 4.21117507] Tmp Energy: -3.2763638534217874 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5726968051865704, 3.781076661357334] Optimization terminated successfully. Current function value: -3.276364 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [2.56890646 4.21117509] Tmp Energy: -3.2763638534217807 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5726968051865704, 3.9911364758771852] Optimization terminated successfully. Current function value: -3.276364 Iterations: 70 Function evaluations: 145 Tmp Lattice Constants: [2.56890647 4.21117503] Tmp Energy: -3.27636385342179 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5726968051865704, 4.2011962903970375] Optimization terminated successfully. Current function value: -3.276364 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.56890652 4.21117502] Tmp Energy: -3.276363853421801 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5726968051865704, 4.411256104916889] Optimization terminated successfully. Current function value: -3.276364 Iterations: 75 Function evaluations: 157 Tmp Lattice Constants: [2.5689065 4.21117511] Tmp Energy: -3.2763638534218 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5726968051865704, 4.621315919436742] Optimization terminated successfully. Current function value: -3.276364 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.56890653 4.21117497] Tmp Energy: -3.2763638534217954 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5726968051865704, 4.831375733956593] Optimization terminated successfully. Current function value: -3.276364 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [2.56890653 4.21117496] Tmp Energy: -3.276363853421793 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5726968051865704, 5.041435548476445] Optimization terminated successfully. Current function value: -3.276364 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [2.56890646 4.21117503] Tmp Energy: -3.276363853421789 -------- Lattice Constants: [2.56890652 4.21117502] Energy: -3.276363853421801 Lattice Constants: 2.5689065226933536 4.211175018869989 [ { "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" [ "Cu" "Cu" ] } "a" { "source-value" 2.5689065226933536 "source-unit" "angstrom" } "c" { "source-value" 4.211175018869989 "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" 3.276363853421801 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.5689065226933536 "source-unit" "angstrom" } "c" { "source-value" 4.211175018869989 "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" } } ]