Element = Lattice = Model = Element: Al Lattice: hcp Model: IMD_EAM_Schopf_AlMnPd__MO_878712978062_002 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: -3.706558 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [ 2.97228742] Tmp Energy: -3.70655803011 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.706558 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [ 2.97228742] Tmp Energy: -3.70655803011 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.706558 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [ 2.97228744] Tmp Energy: -3.70655803011 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.706558 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [ 2.97228741] Tmp Energy: -3.70655803011 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.706558 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [ 2.97228744] Tmp Energy: -3.70655803011 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.9722874406725168, 3.8829800525496503] Optimization terminated successfully. Current function value: -3.708074 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [ 2.9372715 4.94951648] Tmp Energy: -3.70807388937 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.9722874406725168, 4.1256663058340033] Optimization terminated successfully. Current function value: -3.708074 Iterations: 74 Function evaluations: 160 Tmp Lattice Constants: [ 2.93727148 4.94951651] Tmp Energy: -3.70807388937 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.9722874406725168, 4.3683525591183567] Optimization terminated successfully. Current function value: -3.708074 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [ 2.93727149 4.94951658] Tmp Energy: -3.70807388937 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.9722874406725168, 4.6110388124027093] Optimization terminated successfully. Current function value: -3.708074 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [ 2.93727151 4.94951663] Tmp Energy: -3.70807388937 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.9722874406725168, 4.8537250656870627] Optimization terminated successfully. Current function value: -3.708074 Iterations: 68 Function evaluations: 144 Tmp Lattice Constants: [ 2.93727154 4.94951644] Tmp Energy: -3.70807388937 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.9722874406725168, 5.0964113189714162] Optimization terminated successfully. Current function value: -3.708074 Iterations: 70 Function evaluations: 146 Tmp Lattice Constants: [ 2.93727153 4.94951649] Tmp Energy: -3.70807388937 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.9722874406725168, 5.3390975722557696] Optimization terminated successfully. Current function value: -3.708074 Iterations: 74 Function evaluations: 151 Tmp Lattice Constants: [ 2.93727153 4.94951648] Tmp Energy: -3.70807388937 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.9722874406725168, 5.5817838255401213] Optimization terminated successfully. Current function value: -3.708074 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [ 2.93727149 4.94951662] Tmp Energy: -3.70807388937 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.9722874406725168, 5.8244700788244748] Optimization terminated successfully. Current function value: -3.708074 Iterations: 75 Function evaluations: 160 Tmp Lattice Constants: [ 2.93727151 4.94951657] Tmp Energy: -3.70807388937 -------- Lattice Constants: [ 2.93727153 4.94951649] Energy: -3.70807388937 Lattice Constants: 2.93727152666 4.94951649044 [ { "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" 2.9372715266636247 "source-unit" "angstrom" } "c" { "source-value" 4.9495164904403079 "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" 3.7080738893720588 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Al" "Al" ] } "a" { "source-value" 2.9372715266636247 "source-unit" "angstrom" } "c" { "source-value" 4.9495164904403079 "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" } } ]