Element = Lattice = Model = Element: Co 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: -10.639424 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.45087027] Tmp Energy: -10.639424271234024 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -10.639424 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.45087026] Tmp Energy: -10.639424271234011 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -10.639424 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.45087028] Tmp Energy: -10.639424271234002 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -10.639424 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.45087029] Tmp Energy: -10.639424271233969 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -10.639424 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.45087028] Tmp Energy: -10.639424271233999 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.450870274752379, 3.201803519412343] Optimization terminated successfully. Current function value: -10.639424 Iterations: 72 Function evaluations: 148 Tmp Lattice Constants: [2.45085399 4.0023076 ] Tmp Energy: -10.639424289562161 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.450870274752379, 3.401916239375614] Optimization terminated successfully. Current function value: -10.639424 Iterations: 72 Function evaluations: 160 Tmp Lattice Constants: [2.45085397 4.00230763] Tmp Energy: -10.639424289562204 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.450870274752379, 3.602028959338886] Optimization terminated successfully. Current function value: -10.639424 Iterations: 74 Function evaluations: 153 Tmp Lattice Constants: [2.45085396 4.00230757] Tmp Energy: -10.639424289562164 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.450870274752379, 3.802141679302157] Optimization terminated successfully. Current function value: -10.639424 Iterations: 78 Function evaluations: 162 Tmp Lattice Constants: [2.45085398 4.0023076 ] Tmp Energy: -10.639424289562172 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.450870274752379, 4.0022543992654285] Optimization terminated successfully. Current function value: -10.639424 Iterations: 64 Function evaluations: 140 Tmp Lattice Constants: [2.45085396 4.00230766] Tmp Energy: -10.639424289562175 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.450870274752379, 4.2023671192287] Optimization terminated successfully. Current function value: -10.639424 Iterations: 78 Function evaluations: 160 Tmp Lattice Constants: [2.45085399 4.00230756] Tmp Energy: -10.639424289562166 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.450870274752379, 4.4024798391919715] Optimization terminated successfully. Current function value: -10.639424 Iterations: 78 Function evaluations: 165 Tmp Lattice Constants: [2.45085396 4.00230761] Tmp Energy: -10.639424289562182 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.450870274752379, 4.602592559155243] Optimization terminated successfully. Current function value: -10.639424 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [2.45085397 4.00230758] Tmp Energy: -10.639424289562164 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.450870274752379, 4.802705279118514] Optimization terminated successfully. Current function value: -10.639424 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [2.45085395 4.00230761] Tmp Energy: -10.639424289562168 -------- Lattice Constants: [2.45085397 4.00230763] Energy: -10.639424289562204 Lattice Constants: 2.4508539681414105 4.002307631607724 [ { "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" [ "Co" "Co" ] } "a" { "source-value" 2.4508539681414105 "source-unit" "angstrom" } "c" { "source-value" 4.002307631607724 "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" 10.639424289562204 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Co" "Co" ] } "a" { "source-value" 2.4508539681414105 "source-unit" "angstrom" } "c" { "source-value" 4.002307631607724 "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" } } ]