Element = Lattice = Model = Element: Ti Lattice: hcp Model: MSMEAM_Gibson_Ti__MO_309653492217_000 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: -4.783805 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [ 2.92299504] Tmp Energy: -4.78380540214 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.783805 Iterations: 39 Function evaluations: 87 Tmp Lattice Constants: [ 2.922995] Tmp Energy: -4.78380540214 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.783805 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [ 2.92299497] Tmp Energy: -4.78380540214 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.783805 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [ 2.92299506] Tmp Energy: -4.78380540214 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.783805 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [ 2.92299492] Tmp Energy: -4.78380540214 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.9229949712753296, 3.8185846401843899] Optimization terminated successfully. Current function value: -4.786261 Iterations: 95 Function evaluations: 192 Tmp Lattice Constants: [ 2.95661474 4.68058383] Tmp Energy: -4.7862610074 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.9229949712753296, 4.0572461801959143] Optimization terminated successfully. Current function value: -4.786261 Iterations: 83 Function evaluations: 174 Tmp Lattice Constants: [ 2.95661474 4.68058502] Tmp Energy: -4.7862610074 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.9229949712753296, 4.2959077202074383] Optimization terminated successfully. Current function value: -4.786261 Iterations: 83 Function evaluations: 173 Tmp Lattice Constants: [ 2.95661474 4.68058391] Tmp Energy: -4.7862610074 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.9229949712753296, 4.5345692602189622] Optimization terminated successfully. Current function value: -4.786261 Iterations: 86 Function evaluations: 178 Tmp Lattice Constants: [ 2.95661474 4.68058322] Tmp Energy: -4.7862610074 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.9229949712753296, 4.7732308002304871] Optimization terminated successfully. Current function value: -4.786261 Iterations: 90 Function evaluations: 183 Tmp Lattice Constants: [ 2.95661474 4.68058413] Tmp Energy: -4.7862610074 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.9229949712753296, 5.0118923402420119] Optimization terminated successfully. Current function value: -4.786261 Iterations: 92 Function evaluations: 193 Tmp Lattice Constants: [ 2.95661474 4.68058423] Tmp Energy: -4.7862610074 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.9229949712753296, 5.2505538802535359] Optimization terminated successfully. Current function value: -4.786261 Iterations: 94 Function evaluations: 188 Tmp Lattice Constants: [ 2.95661474 4.6805843 ] Tmp Energy: -4.7862610074 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.9229949712753296, 5.4892154202650598] Optimization terminated successfully. Current function value: -4.786261 Iterations: 85 Function evaluations: 177 Tmp Lattice Constants: [ 2.95661474 4.68058454] Tmp Energy: -4.7862610074 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.9229949712753296, 5.7278769602765847] Optimization terminated successfully. Current function value: -4.786261 Iterations: 90 Function evaluations: 192 Tmp Lattice Constants: [ 2.95661474 4.68058431] Tmp Energy: -4.7862610074 -------- Lattice Constants: [ 2.95661474 4.68058431] Energy: -4.7862610074 Lattice Constants: 2.95661473548 4.68058431194 [ { "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" [ "Ti" "Ti" ] } "a" { "source-value" 2.9566147354768226 "source-unit" "angstrom" } "c" { "source-value" 4.6805843119435284 "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" 4.7862610073964511 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ti" "Ti" ] } "a" { "source-value" 2.9566147354768226 "source-unit" "angstrom" } "c" { "source-value" 4.6805843119435284 "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" } } ]