Element = Lattice = Model = Element: Cu Lattice: hcp Model: Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Cu__MO_173787283511_001 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: -3.413577 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [ 2.56523134] Tmp Energy: -3.41357687198 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.413577 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [ 2.56523134] Tmp Energy: -3.41357687198 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.413577 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [ 2.56523129] Tmp Energy: -3.41357687198 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.413577 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [ 2.56523129] Tmp Energy: -3.41357687198 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.413577 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [ 2.56523134] Tmp Energy: -3.41357687198 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5652313406812013, 3.3512041903277563] Optimization terminated successfully. Current function value: -3.421543 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [ 2.53623285 4.28134288] Tmp Energy: -3.42154333527 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5652313406812013, 3.5606544522232411] Optimization terminated successfully. Current function value: -3.421543 Iterations: 74 Function evaluations: 151 Tmp Lattice Constants: [ 2.53623284 4.28134293] Tmp Energy: -3.42154333527 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5652313406812013, 3.7701047141187258] Optimization terminated successfully. Current function value: -3.421543 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [ 2.53623284 4.28134289] Tmp Energy: -3.42154333527 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5652313406812013, 3.9795549760142106] Optimization terminated successfully. Current function value: -3.421543 Iterations: 70 Function evaluations: 146 Tmp Lattice Constants: [ 2.53623286 4.28134294] Tmp Energy: -3.42154333527 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5652313406812013, 4.1890052379096954] Optimization terminated successfully. Current function value: -3.421543 Iterations: 66 Function evaluations: 142 Tmp Lattice Constants: [ 2.53623282 4.28134298] Tmp Energy: -3.42154333527 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5652313406812013, 4.3984554998051806] Optimization terminated successfully. Current function value: -3.421543 Iterations: 64 Function evaluations: 142 Tmp Lattice Constants: [ 2.53623282 4.28134298] Tmp Energy: -3.42154333527 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5652313406812013, 4.6079057617006649] Optimization terminated successfully. Current function value: -3.421543 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [ 2.53623282 4.28134295] Tmp Energy: -3.42154333527 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5652313406812013, 4.8173560235961492] Optimization terminated successfully. Current function value: -3.421543 Iterations: 75 Function evaluations: 159 Tmp Lattice Constants: [ 2.53623285 4.28134303] Tmp Energy: -3.42154333527 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5652313406812013, 5.0268062854916344] Optimization terminated successfully. Current function value: -3.421543 Iterations: 76 Function evaluations: 161 Tmp Lattice Constants: [ 2.53623284 4.28134293] Tmp Energy: -3.42154333527 -------- Lattice Constants: [ 2.53623286 4.28134294] Energy: -3.42154333527 Lattice Constants: 2.5362328601 4.2813429373 [ { "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" 2.5362328601006272 "source-unit" "angstrom" } "c" { "source-value" 4.28134293730227 "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" 3.4215433352713527 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cu" "Cu" ] } "a" { "source-value" 2.5362328601006272 "source-unit" "angstrom" } "c" { "source-value" 4.28134293730227 "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" } } ]