Element = Lattice = Model = Element: Cr Lattice: hcp Model: Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Cr__MO_245813471114_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: -3.759474 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [ 2.57597408] Tmp Energy: -3.75947384695 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.759474 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [ 2.57597408] Tmp Energy: -3.75947384695 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.759474 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [ 2.57597407] Tmp Energy: -3.75947384695 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.759474 Iterations: 33 Function evaluations: 68 Tmp Lattice Constants: [ 2.57597406] Tmp Energy: -3.75947384695 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.759474 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [ 2.57597408] Tmp Energy: -3.75947384695 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5759740628302099, 3.3652384237749917] Optimization terminated successfully. Current function value: -3.772536 Iterations: 68 Function evaluations: 150 Tmp Lattice Constants: [ 2.54443443 4.3050035 ] Tmp Energy: -3.77253620126 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5759740628302099, 3.5755658252609281] Optimization terminated successfully. Current function value: -3.772536 Iterations: 75 Function evaluations: 154 Tmp Lattice Constants: [ 2.54443441 4.30500347] Tmp Energy: -3.77253620126 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5759740628302099, 3.7858932267468655] Optimization terminated successfully. Current function value: -3.772536 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [ 2.54443442 4.30500347] Tmp Energy: -3.77253620126 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5759740628302099, 3.9962206282328019] Optimization terminated successfully. Current function value: -3.772536 Iterations: 71 Function evaluations: 147 Tmp Lattice Constants: [ 2.54443439 4.30500347] Tmp Energy: -3.77253620126 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5759740628302099, 4.2065480297187392] Optimization terminated successfully. Current function value: -3.772536 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [ 2.54443442 4.30500347] Tmp Energy: -3.77253620126 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5759740628302099, 4.4168754312046765] Optimization terminated successfully. Current function value: -3.772536 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [ 2.54443439 4.30500353] Tmp Energy: -3.77253620126 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5759740628302099, 4.6272028326906138] Optimization terminated successfully. Current function value: -3.772536 Iterations: 74 Function evaluations: 160 Tmp Lattice Constants: [ 2.54443442 4.30500344] Tmp Energy: -3.77253620126 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5759740628302099, 4.8375302341765494] Optimization terminated successfully. Current function value: -3.772536 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [ 2.5444344 4.30500348] Tmp Energy: -3.77253620126 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5759740628302099, 5.0478576356624867] Optimization terminated successfully. Current function value: -3.772536 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [ 2.5444344 4.30500352] Tmp Energy: -3.77253620126 -------- Lattice Constants: [ 2.54443441 4.30500347] Energy: -3.77253620126 Lattice Constants: 2.54443440672 4.30500346805 [ { "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" [ "Cr" "Cr" ] } "a" { "source-value" 2.5444344067185778 "source-unit" "angstrom" } "c" { "source-value" 4.3050034680516092 "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" 3.7725362012648467 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cr" "Cr" ] } "a" { "source-value" 2.5444344067185778 "source-unit" "angstrom" } "c" { "source-value" 4.3050034680516092 "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" } } ]