Element = Lattice = Model = Element: Mg Lattice: hcp Model: EAM_Dynamo_WilsonMendelev_2016_Mg__MO_574574915905_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: -1.532095 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [3.1822196] Tmp Energy: -1.5320950872904815 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.532095 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [3.18221964] Tmp Energy: -1.5320950872904804 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.532095 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [3.18221962] Tmp Energy: -1.5320950872904826 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.532095 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [3.18221964] Tmp Energy: -1.5320950872904808 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.532095 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [3.18221962] Tmp Energy: -1.5320950872904813 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.1822196170687675, 4.157234299356459] Optimization terminated successfully. Current function value: -1.532122 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [3.18529022 5.18531493] Tmp Energy: -1.5321215922753086 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.1822196170687675, 4.4170614430662365] Optimization terminated successfully. Current function value: -1.532122 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [3.18529023 5.1853148 ] Tmp Energy: -1.5321215922753058 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.1822196170687675, 4.676888586776015] Optimization terminated successfully. Current function value: -1.532122 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [3.18529015 5.18531495] Tmp Energy: -1.5321215922753049 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.1822196170687675, 4.936715730485794] Optimization terminated successfully. Current function value: -1.532122 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [3.18529017 5.18531483] Tmp Energy: -1.5321215922753064 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.1822196170687675, 5.196542874195573] Optimization terminated successfully. Current function value: -1.532122 Iterations: 66 Function evaluations: 143 Tmp Lattice Constants: [3.18529019 5.18531494] Tmp Energy: -1.5321215922753049 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.1822196170687675, 5.456370017905352] Optimization terminated successfully. Current function value: -1.532122 Iterations: 74 Function evaluations: 163 Tmp Lattice Constants: [3.18529017 5.18531475] Tmp Energy: -1.5321215922753066 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.1822196170687675, 5.71619716161513] Optimization terminated successfully. Current function value: -1.532122 Iterations: 69 Function evaluations: 154 Tmp Lattice Constants: [3.18529016 5.18531483] Tmp Energy: -1.5321215922753106 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.1822196170687675, 5.976024305324908] Optimization terminated successfully. Current function value: -1.532122 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [3.18529024 5.18531499] Tmp Energy: -1.5321215922753024 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.1822196170687675, 6.235851449034687] Optimization terminated successfully. Current function value: -1.532122 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [3.18529022 5.1853149 ] Tmp Energy: -1.5321215922753058 -------- Lattice Constants: [3.18529016 5.18531483] Energy: -1.5321215922753106 Lattice Constants: 3.1852901635298947 5.185314833614834 [ { "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" [ "Mg" "Mg" ] } "a" { "source-value" 3.1852901635298947 "source-unit" "angstrom" } "c" { "source-value" 5.185314833614834 "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" 1.5321215922753106 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Mg" "Mg" ] } "a" { "source-value" 3.1852901635298947 "source-unit" "angstrom" } "c" { "source-value" 5.185314833614834 "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" } } ]