Element = Lattice = Model = Element: Mg Lattice: hcp Model: EMT_Asap_MetalGlass_BaileySchiotzJacobsen_2004_CuMg__MO_228059236215_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: -1.485809 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [3.18384256] Tmp Energy: -1.485809245681924 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.485809 Iterations: 38 Function evaluations: 84 Tmp Lattice Constants: [3.18384254] Tmp Energy: -1.4858092456819267 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.485809 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [3.18384257] Tmp Energy: -1.48580924568193 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.485809 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [3.18384248] Tmp Energy: -1.4858092456819196 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.485809 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [3.18384256] Tmp Energy: -1.4858092456819254 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.18384256598074, 4.159354510936692] Optimization terminated successfully. Current function value: -1.485809 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [3.18351085 5.20037414] Tmp Energy: -1.485809419776256 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.18384256598074, 4.419314167870234] Optimization terminated successfully. Current function value: -1.485809 Iterations: 67 Function evaluations: 147 Tmp Lattice Constants: [3.18351076 5.20037435] Tmp Energy: -1.485809419776252 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.18384256598074, 4.679273824803778] Optimization terminated successfully. Current function value: -1.485809 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [3.18351086 5.20037405] Tmp Energy: -1.4858094197762517 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.18384256598074, 4.939233481737321] Optimization terminated successfully. Current function value: -1.485809 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [3.18351078 5.20037431] Tmp Energy: -1.4858094197762537 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.18384256598074, 5.199193138670864] Optimization terminated successfully. Current function value: -1.485809 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [3.18351078 5.20037406] Tmp Energy: -1.4858094197762535 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.18384256598074, 5.459152795604408] Optimization terminated successfully. Current function value: -1.485809 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [3.18351079 5.20037425] Tmp Energy: -1.4858094197762555 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.18384256598074, 5.719112452537951] Optimization terminated successfully. Current function value: -1.485809 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [3.18351076 5.20037431] Tmp Energy: -1.4858094197762501 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.18384256598074, 5.979072109471494] Optimization terminated successfully. Current function value: -1.485809 Iterations: 75 Function evaluations: 164 Tmp Lattice Constants: [3.1835108 5.20037419] Tmp Energy: -1.4858094197762528 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.18384256598074, 6.239031766405037] Optimization terminated successfully. Current function value: -1.485809 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [3.18351084 5.2003742 ] Tmp Energy: -1.4858094197762548 -------- Lattice Constants: [3.18351085 5.20037414] Energy: -1.485809419776256 Lattice Constants: 3.183510848243718 5.200374141915972 [ { "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" 3.183510848243718 "source-unit" "angstrom" } "c" { "source-value" 5.200374141915972 "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" 1.485809419776256 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Mg" "Mg" ] } "a" { "source-value" 3.183510848243718 "source-unit" "angstrom" } "c" { "source-value" 5.200374141915972 "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" } } ]