Element = Lattice = Model = Element: Hf 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: -27.986137 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [3.4039986] Tmp Energy: -27.98613691817412 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -27.986137 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [3.40399865] Tmp Energy: -27.986136918173948 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -27.986137 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [3.40399859] Tmp Energy: -27.986136918173916 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -27.986137 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [3.40399861] Tmp Energy: -27.98613691817411 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -27.986137 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [3.40399863] Tmp Energy: -27.986136918173933 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.403998602926734, 4.446965153235896] Optimization terminated successfully. Current function value: -27.986137 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [3.40397596 5.55878041] Tmp Energy: -27.98613696638485 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.403998602926734, 4.724900475313139] Optimization terminated successfully. Current function value: -27.986137 Iterations: 80 Function evaluations: 163 Tmp Lattice Constants: [3.40397595 5.55878041] Tmp Energy: -27.986136966384777 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.403998602926734, 5.002835797390382] Optimization terminated successfully. Current function value: -27.986137 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [3.40397596 5.55878043] Tmp Energy: -27.98613696638474 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.403998602926734, 5.280771119467626] Optimization terminated successfully. Current function value: -27.986137 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [3.40397598 5.55878029] Tmp Energy: -27.986136966384734 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.403998602926734, 5.558706441544869] Optimization terminated successfully. Current function value: -27.986137 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [3.40397594 5.55878037] Tmp Energy: -27.986136966384727 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.403998602926734, 5.836641763622112] Optimization terminated successfully. Current function value: -27.986137 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [3.40397598 5.55878031] Tmp Energy: -27.986136966384834 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.403998602926734, 6.114577085699357] Optimization terminated successfully. Current function value: -27.986137 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [3.40397596 5.55878035] Tmp Energy: -27.9861369663848 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.403998602926734, 6.392512407776599] Optimization terminated successfully. Current function value: -27.986137 Iterations: 72 Function evaluations: 160 Tmp Lattice Constants: [3.40397595 5.55878035] Tmp Energy: -27.986136966384784 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.403998602926734, 6.6704477298538425] Optimization terminated successfully. Current function value: -27.986137 Iterations: 76 Function evaluations: 158 Tmp Lattice Constants: [3.40397599 5.55878033] Tmp Energy: -27.986136966384855 -------- Lattice Constants: [3.40397599 5.55878033] Energy: -27.986136966384855 Lattice Constants: 3.40397598639535 5.558780325650993 [ { "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" [ "Hf" "Hf" ] } "a" { "source-value" 3.40397598639535 "source-unit" "angstrom" } "c" { "source-value" 5.558780325650993 "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" 27.986136966384855 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Hf" "Hf" ] } "a" { "source-value" 3.40397598639535 "source-unit" "angstrom" } "c" { "source-value" 5.558780325650993 "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" } } ]