Element = Lattice = Model = Element: Ca Lattice: hcp Model: LennardJones612_UniversalShifted__MO_959249795837_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: -1.024120 Iterations: 37 Function evaluations: 77 Tmp Lattice Constants: [3.4759155] Tmp Energy: -1.02412014784 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.024120 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.47591548] Tmp Energy: -1.02412014784 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.024120 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [3.47591551] Tmp Energy: -1.02412014784 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.024120 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [3.47591548] Tmp Energy: -1.02412014784 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.024120 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [3.47591549] Tmp Energy: -1.02412014784 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.475915483944118, 4.540916973174584] Optimization terminated successfully. Current function value: -1.040511 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [3.40663609 5.85932002] Tmp Energy: -1.04051050356 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.475915483944118, 4.824724283997995] Optimization terminated successfully. Current function value: -1.040511 Iterations: 75 Function evaluations: 159 Tmp Lattice Constants: [3.4066361 5.85931997] Tmp Energy: -1.04051050356 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.475915483944118, 5.1085315948214065] Optimization terminated successfully. Current function value: -1.040511 Iterations: 77 Function evaluations: 152 Tmp Lattice Constants: [3.40663612 5.85932005] Tmp Energy: -1.04051050356 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.475915483944118, 5.392338905644817] Optimization terminated successfully. Current function value: -1.040511 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [3.40663609 5.85932006] Tmp Energy: -1.04051050356 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.475915483944118, 5.676146216468229] Optimization terminated successfully. Current function value: -1.040511 Iterations: 70 Function evaluations: 146 Tmp Lattice Constants: [3.40663612 5.85932001] Tmp Energy: -1.04051050356 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.475915483944118, 5.959953527291641] Optimization terminated successfully. Current function value: -1.040511 Iterations: 65 Function evaluations: 145 Tmp Lattice Constants: [3.40663607 5.85932005] Tmp Energy: -1.04051050356 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.475915483944118, 6.243760838115053] Optimization terminated successfully. Current function value: -1.040511 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [3.40663609 5.85931998] Tmp Energy: -1.04051050356 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.475915483944118, 6.527568148938463] Optimization terminated successfully. Current function value: -1.040511 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [3.40663613 5.85932005] Tmp Energy: -1.04051050356 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.475915483944118, 6.811375459761875] Optimization terminated successfully. Current function value: -1.040511 Iterations: 76 Function evaluations: 160 Tmp Lattice Constants: [3.40663611 5.85932003] Tmp Energy: -1.04051050356 -------- Lattice Constants: [3.40663611 5.85932003] Energy: -1.04051050356 Lattice Constants: 3.40663610914 5.85932002893 [ { "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" [ "Ca" "Ca" ] } "a" { "source-value" 3.406636109140524 "source-unit" "angstrom" } "c" { "source-value" 5.859320028930917 "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" 1.0405105035566227 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ca" "Ca" ] } "a" { "source-value" 3.406636109140524 "source-unit" "angstrom" } "c" { "source-value" 5.859320028930917 "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" } } ]