Element = Lattice = Model = Element: Fe Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Fe__MO_984358344196_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: -4.157407 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.55332222] Tmp Energy: -4.157407009038723 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.157407 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.55332222] Tmp Energy: -4.157407009038717 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.157407 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.5533222] Tmp Energy: -4.1574070090387085 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.157407 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.55332225] Tmp Energy: -4.157407009038713 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.157407 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.55332222] Tmp Energy: -4.157407009038734 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.553322224318981, 3.335646185861159] Optimization terminated successfully. Current function value: -4.157408 Iterations: 73 Function evaluations: 150 Tmp Lattice Constants: [2.55305884 4.17041582] Tmp Energy: -4.157407717174833 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.553322224318981, 3.544124072477481] Optimization terminated successfully. Current function value: -4.157408 Iterations: 67 Function evaluations: 147 Tmp Lattice Constants: [2.55305886 4.17041578] Tmp Energy: -4.157407717174832 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.553322224318981, 3.752601959093804] Optimization terminated successfully. Current function value: -4.157408 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [2.55305887 4.17041573] Tmp Energy: -4.157407717174825 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.553322224318981, 3.9610798457101257] Optimization terminated successfully. Current function value: -4.157408 Iterations: 68 Function evaluations: 143 Tmp Lattice Constants: [2.55305883 4.1704158 ] Tmp Energy: -4.15740771717483 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.553322224318981, 4.1695577323264486] Optimization terminated successfully. Current function value: -4.157408 Iterations: 64 Function evaluations: 137 Tmp Lattice Constants: [2.55305888 4.17041573] Tmp Energy: -4.157407717174832 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.553322224318981, 4.378035618942771] Optimization terminated successfully. Current function value: -4.157408 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.55305889 4.17041586] Tmp Energy: -4.157407717174823 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.553322224318981, 4.586513505559094] Optimization terminated successfully. Current function value: -4.157408 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [2.55305889 4.17041573] Tmp Energy: -4.157407717174837 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.553322224318981, 4.794991392175415] Optimization terminated successfully. Current function value: -4.157408 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.55305885 4.17041584] Tmp Energy: -4.157407717174836 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.553322224318981, 5.003469278791738] Optimization terminated successfully. Current function value: -4.157408 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [2.55305887 4.17041576] Tmp Energy: -4.1574077171748325 -------- Lattice Constants: [2.55305889 4.17041573] Energy: -4.157407717174837 Lattice Constants: 2.5530588878088865 4.170415733943649 [ { "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" [ "Fe" "Fe" ] } "a" { "source-value" 2.5530588878088865 "source-unit" "angstrom" } "c" { "source-value" 4.170415733943649 "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" 4.157407717174837 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.5530588878088865 "source-unit" "angstrom" } "c" { "source-value" 4.170415733943649 "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" } } ]