Element = Lattice = Model = Element: Po Lattice: hcp Model: LennardJones612_UniversalShifted__MO_959249795837_002 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: -14.662047 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.76493985] Tmp Energy: -14.6620469845 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -14.662047 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [2.76493984] Tmp Energy: -14.6620469845 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -14.662047 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.76493987] Tmp Energy: -14.6620469845 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -14.662047 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.76493984] Tmp Energy: -14.6620469845 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -14.662047 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.76493986] Tmp Energy: -14.6620469845 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.7649398587644094, 3.612102305843088] Optimization terminated successfully. Current function value: -14.896703 Iterations: 72 Function evaluations: 157 Tmp Lattice Constants: [2.70983108 4.66083465] Tmp Energy: -14.8967033536 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.7649398587644094, 3.837858699958281] Optimization terminated successfully. Current function value: -14.896703 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [2.70983109 4.66083467] Tmp Energy: -14.8967033536 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.7649398587644094, 4.063615094073474] Optimization terminated successfully. Current function value: -14.896703 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [2.70983108 4.66083464] Tmp Energy: -14.8967033536 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.7649398587644094, 4.289371488188666] Optimization terminated successfully. Current function value: -14.896703 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [2.70983108 4.66083467] Tmp Energy: -14.8967033536 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.7649398587644094, 4.51512788230386] Optimization terminated successfully. Current function value: -14.896703 Iterations: 65 Function evaluations: 142 Tmp Lattice Constants: [2.70983109 4.66083466] Tmp Energy: -14.8967033536 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.7649398587644094, 4.740884276419053] Optimization terminated successfully. Current function value: -14.896703 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [2.70983108 4.66083463] Tmp Energy: -14.8967033536 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.7649398587644094, 4.966640670534246] Optimization terminated successfully. Current function value: -14.896703 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [2.70983109 4.66083465] Tmp Energy: -14.8967033536 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.7649398587644094, 5.192397064649438] Optimization terminated successfully. Current function value: -14.896703 Iterations: 66 Function evaluations: 143 Tmp Lattice Constants: [2.70983107 4.66083466] Tmp Energy: -14.8967033536 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.7649398587644094, 5.418153458764632] Optimization terminated successfully. Current function value: -14.896703 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.70983108 4.66083468] Tmp Energy: -14.8967033536 -------- Lattice Constants: [2.70983108 4.66083464] Energy: -14.8967033536 Lattice Constants: 2.70983107889 4.66083464473 [ { "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" [ "Po" "Po" ] } "a" { "source-value" 2.7098310788940454 "source-unit" "angstrom" } "c" { "source-value" 4.660834644726002 "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" 14.896703353625641 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Po" "Po" ] } "a" { "source-value" 2.7098310788940454 "source-unit" "angstrom" } "c" { "source-value" 4.660834644726002 "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" } } ]