Element = Lattice = Model = Element: Lu 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: -11.933945 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [3.63740909] Tmp Energy: -11.93394540793129 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -11.933945 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [3.63740909] Tmp Energy: -11.933945407931272 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -11.933945 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [3.63740909] Tmp Energy: -11.933945407931288 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -11.933945 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [3.63740914] Tmp Energy: -11.93394540793126 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -11.933945 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [3.63740909] Tmp Energy: -11.933945407931276 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.637409090809528, 4.751891337730252] Optimization terminated successfully. Current function value: -11.933945 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [3.6373849 5.93994318] Tmp Energy: -11.93394542848951 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.637409090809528, 5.048884546338393] Optimization terminated successfully. Current function value: -11.933945 Iterations: 75 Function evaluations: 160 Tmp Lattice Constants: [3.63738492 5.93994323] Tmp Energy: -11.933945428489508 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.637409090809528, 5.345877754946534] Optimization terminated successfully. Current function value: -11.933945 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [3.63738495 5.93994322] Tmp Energy: -11.933945428489517 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.637409090809528, 5.6428709635546745] Optimization terminated successfully. Current function value: -11.933945 Iterations: 74 Function evaluations: 159 Tmp Lattice Constants: [3.63738495 5.93994316] Tmp Energy: -11.933945428489519 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.637409090809528, 5.939864172162816] Optimization terminated successfully. Current function value: -11.933945 Iterations: 65 Function evaluations: 141 Tmp Lattice Constants: [3.63738493 5.93994314] Tmp Energy: -11.933945428489517 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.637409090809528, 6.236857380770957] Optimization terminated successfully. Current function value: -11.933945 Iterations: 76 Function evaluations: 154 Tmp Lattice Constants: [3.63738493 5.93994318] Tmp Energy: -11.933945428489508 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.637409090809528, 6.533850589379098] Optimization terminated successfully. Current function value: -11.933945 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [3.63738489 5.93994323] Tmp Energy: -11.933945428489498 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.637409090809528, 6.830843797987238] Optimization terminated successfully. Current function value: -11.933945 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [3.63738491 5.93994317] Tmp Energy: -11.933945428489478 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.637409090809528, 7.127837006595379] Optimization terminated successfully. Current function value: -11.933945 Iterations: 70 Function evaluations: 156 Tmp Lattice Constants: [3.63738495 5.93994322] Tmp Energy: -11.93394542848948 -------- Lattice Constants: [3.63738495 5.93994316] Energy: -11.933945428489519 Lattice Constants: 3.6373849499175765 5.939943158156414 [ { "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" [ "Lu" "Lu" ] } "a" { "source-value" 3.6373849499175765 "source-unit" "angstrom" } "c" { "source-value" 5.939943158156414 "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" 11.933945428489519 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Lu" "Lu" ] } "a" { "source-value" 3.6373849499175765 "source-unit" "angstrom" } "c" { "source-value" 5.939943158156414 "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" } } ]