Element = Lattice = Model = Element: Na Lattice: hcp Model: Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Na__MO_707981543254_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: -0.990138 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [ 3.94687502] Tmp Energy: -0.990138395667 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.990138 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [ 3.94687498] Tmp Energy: -0.990138395667 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.990138 Iterations: 38 Function evaluations: 85 Tmp Lattice Constants: [ 3.94687491] Tmp Energy: -0.990138395667 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.990138 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [ 3.94687488] Tmp Energy: -0.990138395667 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.990138 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [ 3.94687496] Tmp Energy: -0.990138395667 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.9468749778578056, 5.1561758796321486] Optimization terminated successfully. Current function value: -0.991161 Iterations: 71 Function evaluations: 156 Tmp Lattice Constants: [ 3.90739408 6.57282999] Tmp Energy: -0.991161330208 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.9468749778578056, 5.4784368721091576] Optimization terminated successfully. Current function value: -0.991161 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [ 3.90739406 6.57282974] Tmp Energy: -0.991161330208 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.9468749778578056, 5.8006978645861675] Optimization terminated successfully. Current function value: -0.991161 Iterations: 71 Function evaluations: 157 Tmp Lattice Constants: [ 3.90739411 6.57282971] Tmp Energy: -0.991161330208 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.9468749778578056, 6.1229588570631757] Optimization terminated successfully. Current function value: -0.991161 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [ 3.90739406 6.57282975] Tmp Energy: -0.991161330208 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.9468749778578056, 6.4452198495401856] Optimization terminated successfully. Current function value: -0.991161 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [ 3.90739407 6.57282975] Tmp Energy: -0.991161330208 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.9468749778578056, 6.7674808420171955] Optimization terminated successfully. Current function value: -0.991161 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [ 3.90739413 6.57282978] Tmp Energy: -0.991161330208 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.9468749778578056, 7.0897418344942045] Optimization terminated successfully. Current function value: -0.991161 Iterations: 66 Function evaluations: 146 Tmp Lattice Constants: [ 3.9073941 6.57282994] Tmp Energy: -0.991161330208 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.9468749778578056, 7.4120028269712126] Optimization terminated successfully. Current function value: -0.991161 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [ 3.90739403 6.57282997] Tmp Energy: -0.991161330208 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.9468749778578056, 7.7342638194482225] Optimization terminated successfully. Current function value: -0.991161 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [ 3.90739414 6.57282964] Tmp Energy: -0.991161330208 -------- Lattice Constants: [ 3.9073941 6.57282994] Energy: -0.991161330208 Lattice Constants: 3.90739410293 6.57282993807 [ { "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" [ "Na" "Na" ] } "a" { "source-value" 3.9073941029305894 "source-unit" "angstrom" } "c" { "source-value" 6.572829938074122 "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" 0.99116133020807984 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Na" "Na" ] } "a" { "source-value" 3.9073941029305894 "source-unit" "angstrom" } "c" { "source-value" 6.572829938074122 "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" } } ]