Element = Lattice = Model = Element: Cu Lattice: hcp Model: EAM_Dynamo_AcklandTichyVitek_1987_Cu__MO_179025990738_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: -3.511096 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.56751579] Tmp Energy: -3.5110963184741135 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.511096 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.56751576] Tmp Energy: -3.5110963184741126 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.511096 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.56751579] Tmp Energy: -3.5110963184741113 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.511096 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.56751577] Tmp Energy: -3.511096318474111 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.511096 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.56751579] Tmp Energy: -3.5110963184741095 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5675157900899657, 3.3541885825382503] Optimization terminated successfully. Current function value: -3.513865 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [2.54563446 4.24491238] Tmp Energy: -3.513864513682282 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5675157900899657, 3.5638253689468904] Optimization terminated successfully. Current function value: -3.513865 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [2.54563447 4.24491239] Tmp Energy: -3.5138645136822815 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5675157900899657, 3.7734621553555314] Optimization terminated successfully. Current function value: -3.513865 Iterations: 67 Function evaluations: 148 Tmp Lattice Constants: [2.54563446 4.24491232] Tmp Energy: -3.513864513682283 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5675157900899657, 3.9830989417641716] Optimization terminated successfully. Current function value: -3.513865 Iterations: 74 Function evaluations: 153 Tmp Lattice Constants: [2.54563449 4.24491233] Tmp Energy: -3.51386451368228 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5675157900899657, 4.192735728172813] Optimization terminated successfully. Current function value: -3.513865 Iterations: 67 Function evaluations: 138 Tmp Lattice Constants: [2.54563448 4.24491235] Tmp Energy: -3.5138645136822837 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5675157900899657, 4.402372514581454] Optimization terminated successfully. Current function value: -3.513865 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [2.54563444 4.2449124 ] Tmp Energy: -3.5138645136822757 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5675157900899657, 4.612009300990095] Optimization terminated successfully. Current function value: -3.513865 Iterations: 65 Function evaluations: 144 Tmp Lattice Constants: [2.54563448 4.24491224] Tmp Energy: -3.513864513682275 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5675157900899657, 4.821646087398734] Optimization terminated successfully. Current function value: -3.513865 Iterations: 76 Function evaluations: 153 Tmp Lattice Constants: [2.54563445 4.24491236] Tmp Energy: -3.51386451368228 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5675157900899657, 5.031282873807375] Optimization terminated successfully. Current function value: -3.513865 Iterations: 73 Function evaluations: 158 Tmp Lattice Constants: [2.54563448 4.24491234] Tmp Energy: -3.5138645136822815 -------- Lattice Constants: [2.54563448 4.24491235] Energy: -3.5138645136822837 Lattice Constants: 2.545634478280771 4.244912348440042 [ { "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" 2.545634478280771 "source-unit" "angstrom" } "c" { "source-value" 4.244912348440042 "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" 3.5138645136822837 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.545634478280771 "source-unit" "angstrom" } "c" { "source-value" 4.244912348440042 "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" } } ]