Element = Lattice = Model = Element: Be 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: -4.770930 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [1.86733856] Tmp Energy: -4.770930192088615 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.770930 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [1.86733856] Tmp Energy: -4.770930192088601 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.770930 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [1.86733856] Tmp Energy: -4.7709301920886 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.770930 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [1.86733858] Tmp Energy: -4.770930192088576 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.770930 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [1.86733856] Tmp Energy: -4.7709301920886125 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [1.8673385582864284, 2.439480877240605] Optimization terminated successfully. Current function value: -4.770930 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [1.86732613 3.04939166] Tmp Energy: -4.77093020030732 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [1.8673385582864284, 2.5919484320681425] Optimization terminated successfully. Current function value: -4.770930 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [1.86732615 3.04939165] Tmp Energy: -4.770930200307323 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [1.8673385582864284, 2.7444159868956803] Optimization terminated successfully. Current function value: -4.770930 Iterations: 73 Function evaluations: 149 Tmp Lattice Constants: [1.86732614 3.04939166] Tmp Energy: -4.77093020030733 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [1.8673385582864284, 2.896883541723218] Optimization terminated successfully. Current function value: -4.770930 Iterations: 66 Function evaluations: 141 Tmp Lattice Constants: [1.86732614 3.04939165] Tmp Energy: -4.770930200307324 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [1.8673385582864284, 3.049351096550756] Optimization terminated successfully. Current function value: -4.770930 Iterations: 62 Function evaluations: 135 Tmp Lattice Constants: [1.86732615 3.04939165] Tmp Energy: -4.770930200307317 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [1.8673385582864284, 3.201818651378294] Optimization terminated successfully. Current function value: -4.770930 Iterations: 76 Function evaluations: 159 Tmp Lattice Constants: [1.86732614 3.04939168] Tmp Energy: -4.770930200307315 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [1.8673385582864284, 3.354286206205832] Optimization terminated successfully. Current function value: -4.770930 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [1.86732615 3.04939163] Tmp Energy: -4.770930200307323 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [1.8673385582864284, 3.506753761033369] Optimization terminated successfully. Current function value: -4.770930 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [1.86732614 3.04939164] Tmp Energy: -4.7709302003073235 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [1.8673385582864284, 3.659221315860907] Optimization terminated successfully. Current function value: -4.770930 Iterations: 75 Function evaluations: 161 Tmp Lattice Constants: [1.86732613 3.04939166] Tmp Energy: -4.770930200307319 -------- Lattice Constants: [1.86732614 3.04939166] Energy: -4.77093020030733 Lattice Constants: 1.8673261442902094 3.0493916623545463 [ { "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" [ "Be" "Be" ] } "a" { "source-value" 1.8673261442902094 "source-unit" "angstrom" } "c" { "source-value" 3.0493916623545463 "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" 4.77093020030733 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Be" "Be" ] } "a" { "source-value" 1.8673261442902094 "source-unit" "angstrom" } "c" { "source-value" 3.0493916623545463 "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" } } ]