Element = Lattice = Model = Element: Mg Lattice: hcp Model: EAM_Dynamo_ZhouJohnsonWadley_2004_Mg__MO_137404467969_005 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: -1.550003 Iterations: 44 Function evaluations: 91 Tmp Lattice Constants: [3.19629094] Tmp Energy: -1.5500026869217505 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.550003 Iterations: 46 Function evaluations: 95 Tmp Lattice Constants: [3.19629094] Tmp Energy: -1.5500026869217578 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.550003 Iterations: 45 Function evaluations: 93 Tmp Lattice Constants: [3.19629094] Tmp Energy: -1.5500026869217578 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.550003 Iterations: 45 Function evaluations: 93 Tmp Lattice Constants: [3.19629094] Tmp Energy: -1.5500026869217558 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.550003 Iterations: 40 Function evaluations: 83 Tmp Lattice Constants: [3.19629094] Tmp Energy: -1.5500026869217594 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.1962909380905336, 4.175616996161912] Optimization terminated successfully. Current function value: -1.550014 Iterations: 126 Function evaluations: 246 Tmp Lattice Constants: [3.19707151 5.21122828] Tmp Energy: -1.5500138255164717 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.1962909380905336, 4.436593058422031] Optimization terminated successfully. Current function value: -1.550014 Iterations: 116 Function evaluations: 226 Tmp Lattice Constants: [3.19707151 5.21122828] Tmp Energy: -1.5500138255164615 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.1962909380905336, 4.69756912068215] Optimization terminated successfully. Current function value: -1.550014 Iterations: 134 Function evaluations: 251 Tmp Lattice Constants: [3.19707151 5.21122828] Tmp Energy: -1.55001382551647 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.1962909380905336, 4.958545182942269] Optimization terminated successfully. Current function value: -1.550014 Iterations: 116 Function evaluations: 228 Tmp Lattice Constants: [3.19707151 5.21122826] Tmp Energy: -1.5500138255164646 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.1962909380905336, 5.219521245202389] Optimization terminated successfully. Current function value: -1.550014 Iterations: 132 Function evaluations: 257 Tmp Lattice Constants: [3.1970715 5.21122843] Tmp Energy: -1.5500138255164706 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.1962909380905336, 5.480497307462509] Optimization terminated successfully. Current function value: -1.550014 Iterations: 118 Function evaluations: 237 Tmp Lattice Constants: [3.19707152 5.21122824] Tmp Energy: -1.5500138255164708 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.1962909380905336, 5.741473369722629] Optimization terminated successfully. Current function value: -1.550014 Iterations: 136 Function evaluations: 264 Tmp Lattice Constants: [3.1970715 5.21122843] Tmp Energy: -1.550013825516464 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.1962909380905336, 6.002449431982748] Optimization terminated successfully. Current function value: -1.550014 Iterations: 140 Function evaluations: 275 Tmp Lattice Constants: [3.19706559 5.21129126] Tmp Energy: -1.5500138248670343 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.1962909380905336, 6.263425494242867] Optimization terminated successfully. Current function value: -1.550014 Iterations: 127 Function evaluations: 254 Tmp Lattice Constants: [3.19707151 5.21122829] Tmp Energy: -1.55001382551647 -------- Lattice Constants: [3.19707151 5.21122828] Energy: -1.5500138255164717 Lattice Constants: 3.1970715121083555 5.211228278252095 [ { "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" 3.1970715121083555 "source-unit" "angstrom" } "c" { "source-value" 5.211228278252095 "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" 1.5500138255164717 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Mg" "Mg" ] } "a" { "source-value" 3.1970715121083555 "source-unit" "angstrom" } "c" { "source-value" 5.211228278252095 "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" } } ]