Element = Lattice = Model = Element: Al Lattice: hcp Model: EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_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: -3.357199 Iterations: 35 Function evaluations: 78 Tmp Lattice Constants: [2.84949121] Tmp Energy: -3.3571992921808818 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.357199 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.84949127] Tmp Energy: -3.357199292180898 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.357199 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.84949127] Tmp Energy: -3.357199292180887 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.357199 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.84949132] Tmp Energy: -3.3571992921808924 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.357199 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.84949126] Tmp Energy: -3.3571992921808933 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8494912682101132, 3.722559804603148] Optimization terminated successfully. Current function value: -3.357200 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.84898403 4.65495315] Tmp Energy: -3.3572001765064607 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8494912682101132, 3.9552197923908445] Optimization terminated successfully. Current function value: -3.357200 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [2.84898403 4.65495305] Tmp Energy: -3.357200176506464 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8494912682101132, 4.187879780178542] Optimization terminated successfully. Current function value: -3.357200 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.84898405 4.65495317] Tmp Energy: -3.3572001765064527 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8494912682101132, 4.420539767966238] Optimization terminated successfully. Current function value: -3.357200 Iterations: 62 Function evaluations: 140 Tmp Lattice Constants: [2.84898394 4.65495307] Tmp Energy: -3.3572001765064456 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8494912682101132, 4.653199755753935] Optimization terminated successfully. Current function value: -3.357200 Iterations: 66 Function evaluations: 143 Tmp Lattice Constants: [2.848984 4.6549531] Tmp Energy: -3.3572001765064643 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8494912682101132, 4.885859743541632] Optimization terminated successfully. Current function value: -3.357200 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [2.848984 4.65495311] Tmp Energy: -3.3572001765064616 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8494912682101132, 5.118519731329329] Optimization terminated successfully. Current function value: -3.357200 Iterations: 73 Function evaluations: 158 Tmp Lattice Constants: [2.84898406 4.65495306] Tmp Energy: -3.3572001765064594 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8494912682101132, 5.351179719117025] Optimization terminated successfully. Current function value: -3.357200 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [2.84898398 4.65495306] Tmp Energy: -3.357200176506455 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8494912682101132, 5.583839706904722] Optimization terminated successfully. Current function value: -3.357200 Iterations: 70 Function evaluations: 156 Tmp Lattice Constants: [2.84898396 4.65495307] Tmp Energy: -3.3572001765064523 -------- Lattice Constants: [2.848984 4.6549531] Energy: -3.3572001765064643 Lattice Constants: 2.8489840049663453 4.65495310475806 [ { "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" [ "Al" "Al" ] } "a" { "source-value" 2.8489840049663453 "source-unit" "angstrom" } "c" { "source-value" 4.65495310475806 "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" 3.3572001765064643 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.8489840049663453 "source-unit" "angstrom" } "c" { "source-value" 4.65495310475806 "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" } } ]