Element = Lattice = Model = Element: Sr Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Sr__MO_964297938209_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: -1.710039 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [4.29948272] Tmp Energy: -1.710039326126783 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.710039 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [4.29948267] Tmp Energy: -1.7100393261267781 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.710039 Iterations: 40 Function evaluations: 85 Tmp Lattice Constants: [4.29948276] Tmp Energy: -1.71003932612679 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.710039 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [4.29948279] Tmp Energy: -1.7100393261267846 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.710039 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [4.29948276] Tmp Energy: -1.7100393261267905 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.29948275573552, 5.616820751705231] Optimization terminated successfully. Current function value: -1.710040 Iterations: 73 Function evaluations: 158 Tmp Lattice Constants: [4.299903 7.01965245] Tmp Energy: -1.7100395440421894 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.29948275573552, 5.967872048686807] Optimization terminated successfully. Current function value: -1.710040 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [4.299903 7.01965227] Tmp Energy: -1.7100395440421898 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.29948275573552, 6.318923345668385] Optimization terminated successfully. Current function value: -1.710040 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [4.299903 7.01965229] Tmp Energy: -1.7100395440421843 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.29948275573552, 6.6699746426499615] Optimization terminated successfully. Current function value: -1.710040 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [4.29990301 7.0196524 ] Tmp Energy: -1.7100395440421907 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.29948275573552, 7.021025939631539] Optimization terminated successfully. Current function value: -1.710040 Iterations: 67 Function evaluations: 149 Tmp Lattice Constants: [4.299903 7.01965224] Tmp Energy: -1.7100395440421885 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.29948275573552, 7.372077236613116] Optimization terminated successfully. Current function value: -1.710040 Iterations: 76 Function evaluations: 156 Tmp Lattice Constants: [4.29990302 7.01965224] Tmp Energy: -1.7100395440421927 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.29948275573552, 7.723128533594693] Optimization terminated successfully. Current function value: -1.710040 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [4.299903 7.01965244] Tmp Energy: -1.7100395440421872 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.29948275573552, 8.074179830576268] Optimization terminated successfully. Current function value: -1.710040 Iterations: 75 Function evaluations: 160 Tmp Lattice Constants: [4.29990298 7.01965244] Tmp Energy: -1.7100395440421892 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.29948275573552, 8.425231127557845] Optimization terminated successfully. Current function value: -1.710040 Iterations: 72 Function evaluations: 158 Tmp Lattice Constants: [4.29990294 7.01965245] Tmp Energy: -1.7100395440421872 -------- Lattice Constants: [4.29990302 7.01965224] Energy: -1.7100395440421927 Lattice Constants: 4.299903023139855 7.0196522357622815 [ { "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" 4.299903023139855 "source-unit" "angstrom" } "c" { "source-value" 7.0196522357622815 "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" 1.7100395440421927 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Sr" "Sr" ] } "a" { "source-value" 4.299903023139855 "source-unit" "angstrom" } "c" { "source-value" 7.0196522357622815 "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" } } ]