Element = Lattice = Model = Element: Ni Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ni__MO_381861218831_003 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: -4.240436 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.49105539] Tmp Energy: -4.240435837955192 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.240436 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.49105535] Tmp Energy: -4.240435837955177 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.240436 Iterations: 32 Function evaluations: 71 Tmp Lattice Constants: [2.49105533] Tmp Energy: -4.240435837955173 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.240436 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.49105537] Tmp Energy: -4.240435837955182 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.240436 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.49105536] Tmp Energy: -4.240435837955174 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.491055393312128, 3.254301138465479] Optimization terminated successfully. Current function value: -4.240436 Iterations: 69 Function evaluations: 144 Tmp Lattice Constants: [2.49102293 4.06798208] Tmp Energy: -4.240435849283355 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.491055393312128, 3.4576949596195714] Optimization terminated successfully. Current function value: -4.240436 Iterations: 67 Function evaluations: 149 Tmp Lattice Constants: [2.49102296 4.06798198] Tmp Energy: -4.240435849283351 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.491055393312128, 3.661088780773664] Optimization terminated successfully. Current function value: -4.240436 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [2.49102293 4.0679821 ] Tmp Energy: -4.240435849283337 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.491055393312128, 3.8644826019277563] Optimization terminated successfully. Current function value: -4.240436 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [2.49102296 4.06798205] Tmp Energy: -4.240435849283343 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.491055393312128, 4.067876423081849] Optimization terminated successfully. Current function value: -4.240436 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [2.49102295 4.06798212] Tmp Energy: -4.240435849283344 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.491055393312128, 4.271270244235941] Optimization terminated successfully. Current function value: -4.240436 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [2.49102292 4.0679822 ] Tmp Energy: -4.240435849283362 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.491055393312128, 4.474664065390034] Optimization terminated successfully. Current function value: -4.240436 Iterations: 67 Function evaluations: 149 Tmp Lattice Constants: [2.49102293 4.06798224] Tmp Energy: -4.240435849283355 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.491055393312128, 4.678057886544126] Optimization terminated successfully. Current function value: -4.240436 Iterations: 72 Function evaluations: 158 Tmp Lattice Constants: [2.49102297 4.06798218] Tmp Energy: -4.240435849283347 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.491055393312128, 4.8814517076982185] Optimization terminated successfully. Current function value: -4.240436 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [2.49102293 4.0679822 ] Tmp Energy: -4.240435849283342 -------- Lattice Constants: [2.49102292 4.0679822 ] Energy: -4.240435849283362 Lattice Constants: 2.491022920985227 4.067982199588357 [ { "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" [ "Ni" "Ni" ] } "a" { "source-value" 2.491022920985227 "source-unit" "angstrom" } "c" { "source-value" 4.067982199588357 "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" 4.240435849283362 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 2.491022920985227 "source-unit" "angstrom" } "c" { "source-value" 4.067982199588357 "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" } } ]