Element = Lattice = Model = Element: Cd Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_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: -0.314303 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.80100236] Tmp Energy: -0.31430311434380404 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.314303 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [2.80100239] Tmp Energy: -0.3143031143438048 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.314303 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.80100241] Tmp Energy: -0.3143031143438045 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.314303 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.80100238] Tmp Energy: -0.3143031143438041 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.314303 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.80100239] Tmp Energy: -0.31430311434380453 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8010023891925813, 3.659214198313815] Optimization terminated successfully. Current function value: -0.314303 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [2.80098376 4.57407851] Tmp Energy: -0.3143031148852436 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8010023891925813, 3.8879150857084284] Optimization terminated successfully. Current function value: -0.314303 Iterations: 67 Function evaluations: 147 Tmp Lattice Constants: [2.80098375 4.5740786 ] Tmp Energy: -0.3143031148852444 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8010023891925813, 4.116615973103042] Optimization terminated successfully. Current function value: -0.314303 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [2.80098377 4.57407855] Tmp Energy: -0.3143031148852441 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8010023891925813, 4.345316860497655] Optimization terminated successfully. Current function value: -0.314303 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [2.80098374 4.5740786 ] Tmp Energy: -0.31430311488524376 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8010023891925813, 4.574017747892269] Optimization terminated successfully. Current function value: -0.314303 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.80098375 4.57407849] Tmp Energy: -0.314303114885243 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8010023891925813, 4.802718635286882] Optimization terminated successfully. Current function value: -0.314303 Iterations: 78 Function evaluations: 158 Tmp Lattice Constants: [2.80098376 4.57407855] Tmp Energy: -0.31430311488524415 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8010023891925813, 5.031419522681496] Optimization terminated successfully. Current function value: -0.314303 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [2.80098375 4.57407864] Tmp Energy: -0.31430311488524265 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8010023891925813, 5.260120410076109] Optimization terminated successfully. Current function value: -0.314303 Iterations: 76 Function evaluations: 165 Tmp Lattice Constants: [2.80098378 4.57407862] Tmp Energy: -0.3143031148852438 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8010023891925813, 5.4888212974707224] Optimization terminated successfully. Current function value: -0.314303 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [2.80098378 4.57407855] Tmp Energy: -0.3143031148852441 -------- Lattice Constants: [2.80098375 4.5740786 ] Energy: -0.3143031148852444 Lattice Constants: 2.8009837483756246 4.57407859986075 [ { "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" [ "Cd" "Cd" ] } "a" { "source-value" 2.8009837483756246 "source-unit" "angstrom" } "c" { "source-value" 4.57407859986075 "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" 0.3143031148852444 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cd" "Cd" ] } "a" { "source-value" 2.8009837483756246 "source-unit" "angstrom" } "c" { "source-value" 4.57407859986075 "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" } } ]