Element = Lattice = Model = Element: Mg Lattice: hcp Model: EAM_Dynamo_Zhou_Johnson_Mg__MO_137404467969_004 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: -1.513489 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [3.22028905] Tmp Energy: -1.51348864207 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.513489 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [3.22028905] Tmp Energy: -1.51348864207 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.513489 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [3.22028907] Tmp Energy: -1.51348864207 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.513489 Iterations: 35 Function evaluations: 79 Tmp Lattice Constants: [3.22028905] Tmp Energy: -1.51348864207 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.513489 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [3.22028907] Tmp Energy: -1.51348864207 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.2202890457585456, 4.206967992737379] Optimization terminated successfully. Current function value: -1.518091 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [3.17406478 5.39609916] Tmp Energy: -1.51809127324 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.2202890457585456, 4.469903492283465] Optimization terminated successfully. Current function value: -1.518091 Iterations: 77 Function evaluations: 162 Tmp Lattice Constants: [3.17406475 5.3960992 ] Tmp Energy: -1.51809127324 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.2202890457585456, 4.732838991829552] Optimization terminated successfully. Current function value: -1.518091 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [3.17406471 5.39609923] Tmp Energy: -1.51809127324 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.2202890457585456, 4.995774491375637] Optimization terminated successfully. Current function value: -1.518091 Iterations: 70 Function evaluations: 144 Tmp Lattice Constants: [3.17406479 5.39609922] Tmp Energy: -1.51809127324 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.2202890457585456, 5.258709990921724] Optimization terminated successfully. Current function value: -1.518091 Iterations: 68 Function evaluations: 151 Tmp Lattice Constants: [3.17406477 5.39609921] Tmp Energy: -1.51809127324 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.2202890457585456, 5.521645490467811] Optimization terminated successfully. Current function value: -1.518091 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [3.17406476 5.39609917] Tmp Energy: -1.51809127324 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.2202890457585456, 5.784580990013897] Optimization terminated successfully. Current function value: -1.518091 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [3.17406478 5.39609919] Tmp Energy: -1.51809127324 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.2202890457585456, 6.047516489559982] Optimization terminated successfully. Current function value: -1.518091 Iterations: 78 Function evaluations: 167 Tmp Lattice Constants: [3.17406476 5.39609926] Tmp Energy: -1.51809127324 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.2202890457585456, 6.310451989106069] Optimization terminated successfully. Current function value: -1.518091 Iterations: 77 Function evaluations: 159 Tmp Lattice Constants: [3.17406476 5.39609916] Tmp Energy: -1.51809127324 -------- Lattice Constants: [3.17406475 5.3960992 ] Energy: -1.51809127324 Lattice Constants: 3.17406474961 5.39609919729 [ { "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" 3.17406474960805 "source-unit" "angstrom" } "c" { "source-value" 5.396099197287337 "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" 1.5180912732442564 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Mg" "Mg" ] } "a" { "source-value" 3.17406474960805 "source-unit" "angstrom" } "c" { "source-value" 5.396099197287337 "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" } } ]