Element = Lattice = Model = Element: Sr Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Sr__MO_801083489225_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: -1.601554 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [4.3353508] Tmp Energy: -1.6015536497628686 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.601554 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [4.33535088] Tmp Energy: -1.6015536497628708 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.601554 Iterations: 39 Function evaluations: 83 Tmp Lattice Constants: [4.33535082] Tmp Energy: -1.6015536497628677 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.601554 Iterations: 37 Function evaluations: 82 Tmp Lattice Constants: [4.33535082] Tmp Energy: -1.601553649762871 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.601554 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [4.33535084] Tmp Energy: -1.6015536497628706 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.335350819316236, 5.6636785937502765] Optimization terminated successfully. Current function value: -1.601562 Iterations: 73 Function evaluations: 159 Tmp Lattice Constants: [4.33264102 7.08839769] Tmp Energy: -1.6015624482948543 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.335350819316236, 6.017658505859669] Optimization terminated successfully. Current function value: -1.601562 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [4.332641 7.08839769] Tmp Energy: -1.6015624482948536 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.335350819316236, 6.371638417969061] Optimization terminated successfully. Current function value: -1.601562 Iterations: 77 Function evaluations: 158 Tmp Lattice Constants: [4.33264103 7.08839781] Tmp Energy: -1.6015624482948552 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.335350819316236, 6.725618330078453] Optimization terminated successfully. Current function value: -1.601562 Iterations: 69 Function evaluations: 144 Tmp Lattice Constants: [4.33264101 7.08839781] Tmp Energy: -1.6015624482948552 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.335350819316236, 7.079598242187846] Optimization terminated successfully. Current function value: -1.601562 Iterations: 68 Function evaluations: 157 Tmp Lattice Constants: [4.33264096 7.08839757] Tmp Energy: -1.601562448294855 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.335350819316236, 7.433578154297238] Optimization terminated successfully. Current function value: -1.601562 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [4.33264097 7.08839771] Tmp Energy: -1.6015624482948545 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.335350819316236, 7.787558066406631] Optimization terminated successfully. Current function value: -1.601562 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [4.33264106 7.08839749] Tmp Energy: -1.6015624482948527 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.335350819316236, 8.141537978516022] Optimization terminated successfully. Current function value: -1.601562 Iterations: 66 Function evaluations: 147 Tmp Lattice Constants: [4.332641 7.08839771] Tmp Energy: -1.6015624482948567 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.335350819316236, 8.495517890625415] Optimization terminated successfully. Current function value: -1.601562 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [4.33264101 7.08839757] Tmp Energy: -1.6015624482948547 -------- Lattice Constants: [4.332641 7.08839771] Energy: -1.6015624482948567 Lattice Constants: 4.332640999311701 7.088397706129708 [ { "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" 4.332640999311701 "source-unit" "angstrom" } "c" { "source-value" 7.088397706129708 "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" 1.6015624482948567 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Sr" "Sr" ] } "a" { "source-value" 4.332640999311701 "source-unit" "angstrom" } "c" { "source-value" 7.088397706129708 "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" } } ]