Element = Lattice = Model = Element: Au Lattice: hcp Model: Morse_EIP_GuthikondaElliott_2011_AuCd__MO_703849496106_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: -3.651373 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [2.87082702] Tmp Energy: -3.651373235213508 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.651373 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.87082698] Tmp Energy: -3.6513732352134975 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.651373 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.87082699] Tmp Energy: -3.6513732352135135 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.651373 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.87082701] Tmp Energy: -3.651373235213528 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.651373 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.87082701] Tmp Energy: -3.6513732352135198 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8708270139992234, 3.7504327061845104] Optimization terminated successfully. Current function value: -3.651519 Iterations: 76 Function evaluations: 159 Tmp Lattice Constants: [2.87451785 4.67554272] Tmp Energy: -3.651519143578824 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8708270139992234, 3.984834750321042] Optimization terminated successfully. Current function value: -3.651519 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [2.87451784 4.67554283] Tmp Energy: -3.6515191435788354 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8708270139992234, 4.219236794457574] Optimization terminated successfully. Current function value: -3.651519 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [2.87451785 4.67554281] Tmp Energy: -3.6515191435788377 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8708270139992234, 4.453638838594106] Optimization terminated successfully. Current function value: -3.651519 Iterations: 70 Function evaluations: 144 Tmp Lattice Constants: [2.87451786 4.67554272] Tmp Energy: -3.651519143578864 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8708270139992234, 4.688040882730638] Optimization terminated successfully. Current function value: -3.651519 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [2.87451786 4.67554296] Tmp Energy: -3.6515191435788283 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8708270139992234, 4.92244292686717] Optimization terminated successfully. Current function value: -3.651519 Iterations: 74 Function evaluations: 153 Tmp Lattice Constants: [2.87451786 4.6755429 ] Tmp Energy: -3.6515191435788426 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8708270139992234, 5.156844971003702] Optimization terminated successfully. Current function value: -3.651519 Iterations: 77 Function evaluations: 164 Tmp Lattice Constants: [2.87451785 4.67554286] Tmp Energy: -3.6515191435788323 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8708270139992234, 5.391247015140233] Optimization terminated successfully. Current function value: -3.651519 Iterations: 75 Function evaluations: 163 Tmp Lattice Constants: [2.87451785 4.67554281] Tmp Energy: -3.6515191435788266 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8708270139992234, 5.625649059276765] Optimization terminated successfully. Current function value: -3.651519 Iterations: 79 Function evaluations: 163 Tmp Lattice Constants: [2.87451783 4.67554276] Tmp Energy: -3.651519143578848 -------- Lattice Constants: [2.87451786 4.67554272] Energy: -3.651519143578864 Lattice Constants: 2.874517863848411 4.675542715811768 [ { "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" [ "Au" "Au" ] } "a" { "source-value" 2.874517863848411 "source-unit" "angstrom" } "c" { "source-value" 4.675542715811768 "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" 3.651519143578864 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Au" "Au" ] } "a" { "source-value" 2.874517863848411 "source-unit" "angstrom" } "c" { "source-value" 4.675542715811768 "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" } } ]