Element = Lattice = Model = Element: Sr Lattice: hcp Model: Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Sr__MO_801083489225_001 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: -1.569152 Iterations: 39 Function evaluations: 82 Tmp Lattice Constants: [ 4.34747556] Tmp Energy: -1.56915178234 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.569152 Iterations: 41 Function evaluations: 89 Tmp Lattice Constants: [ 4.34747554] Tmp Energy: -1.56915178234 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.569152 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [ 4.34747558] Tmp Energy: -1.56915178234 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.569152 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [ 4.34747557] Tmp Energy: -1.56915178234 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.569152 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [ 4.3474755] Tmp Energy: -1.56915178234 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.3474755648523633, 5.6795182949900633] Optimization terminated successfully. Current function value: -1.572237 Iterations: 75 Function evaluations: 160 Tmp Lattice Constants: [ 4.30279931 7.25578748] Tmp Energy: -1.57223664769 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.3474755648523633, 6.0344881884269412] Optimization terminated successfully. Current function value: -1.572237 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [ 4.30279931 7.2557877 ] Tmp Energy: -1.57223664769 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.3474755648523633, 6.3894580818638209] Optimization terminated successfully. Current function value: -1.572237 Iterations: 68 Function evaluations: 150 Tmp Lattice Constants: [ 4.30279925 7.25578766] Tmp Energy: -1.57223664769 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.3474755648523633, 6.7444279753006988] Optimization terminated successfully. Current function value: -1.572237 Iterations: 63 Function evaluations: 140 Tmp Lattice Constants: [ 4.30279925 7.25578763] Tmp Energy: -1.57223664769 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.3474755648523633, 7.0993978687375785] Optimization terminated successfully. Current function value: -1.572237 Iterations: 64 Function evaluations: 141 Tmp Lattice Constants: [ 4.30279923 7.25578764] Tmp Energy: -1.57223664769 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.3474755648523633, 7.4543677621744582] Optimization terminated successfully. Current function value: -1.572237 Iterations: 71 Function evaluations: 156 Tmp Lattice Constants: [ 4.30279925 7.25578749] Tmp Energy: -1.57223664769 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.3474755648523633, 7.809337655611337] Optimization terminated successfully. Current function value: -1.572237 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [ 4.30279925 7.25578767] Tmp Energy: -1.57223664769 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.3474755648523633, 8.164307549048214] Optimization terminated successfully. Current function value: -1.572237 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [ 4.30279924 7.25578746] Tmp Energy: -1.57223664769 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.3474755648523633, 8.5192774424850946] Optimization terminated successfully. Current function value: -1.572237 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [ 4.30279928 7.25578759] Tmp Energy: -1.57223664769 -------- Lattice Constants: [ 4.30279925 7.25578766] Energy: -1.57223664769 Lattice Constants: 4.30279925107 7.2557876574 [ { "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" [ "Sr" "Sr" ] } "a" { "source-value" 4.3027992510720416 "source-unit" "angstrom" } "c" { "source-value" 7.25578765739502 "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" 1.5722366476907186 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Sr" "Sr" ] } "a" { "source-value" 4.3027992510720416 "source-unit" "angstrom" } "c" { "source-value" 7.25578765739502 "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" } } ]