Element = Lattice = Model = Element: Mg Lattice: hcp Model: EAM_Dynamo_SunMendelevBecker_2006_Mg__MO_848345414202_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: -1.528663 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.18126044] Tmp Energy: -1.528662570858217 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.528663 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [3.18126056] Tmp Energy: -1.5286625708582056 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.528663 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [3.18126052] Tmp Energy: -1.52866257085822 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.528663 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [3.18126046] Tmp Energy: -1.5286625708582204 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.528663 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [3.18126054] Tmp Energy: -1.5286625708582051 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.1812604612670854, 4.155981263464217] Optimization terminated successfully. Current function value: -1.528686 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [3.18421402 5.18442322] Tmp Energy: -1.5286860700474967 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.1812604612670854, 4.415730092430731] Optimization terminated successfully. Current function value: -1.528686 Iterations: 78 Function evaluations: 166 Tmp Lattice Constants: [3.18421405 5.18442325] Tmp Energy: -1.5286860700474998 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.1812604612670854, 4.675478921397245] Optimization terminated successfully. Current function value: -1.528686 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [3.18421401 5.1844232 ] Tmp Energy: -1.5286860700474993 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.1812604612670854, 4.935227750363757] Optimization terminated successfully. Current function value: -1.528686 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [3.18421403 5.18442319] Tmp Energy: -1.528686070047501 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.1812604612670854, 5.194976579330271] Optimization terminated successfully. Current function value: -1.528686 Iterations: 70 Function evaluations: 147 Tmp Lattice Constants: [3.18421399 5.1844233 ] Tmp Energy: -1.5286860700475027 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.1812604612670854, 5.4547254082967855] Optimization terminated successfully. Current function value: -1.528686 Iterations: 65 Function evaluations: 146 Tmp Lattice Constants: [3.18421398 5.18442322] Tmp Energy: -1.528686070047495 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.1812604612670854, 5.714474237263299] Optimization terminated successfully. Current function value: -1.528686 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [3.18421398 5.18442331] Tmp Energy: -1.528686070047497 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.1812604612670854, 5.974223066229811] Optimization terminated successfully. Current function value: -1.528686 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [3.18421401 5.18442334] Tmp Energy: -1.5286860700474973 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.1812604612670854, 6.233971895196325] Optimization terminated successfully. Current function value: -1.528686 Iterations: 69 Function evaluations: 152 Tmp Lattice Constants: [3.18421401 5.18442326] Tmp Energy: -1.5286860700475005 -------- Lattice Constants: [3.18421399 5.1844233 ] Energy: -1.5286860700475027 Lattice Constants: 3.1842139895186685 5.184423300211405 [ { "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" 3.1842139895186685 "source-unit" "angstrom" } "c" { "source-value" 5.184423300211405 "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" 1.5286860700475027 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Mg" "Mg" ] } "a" { "source-value" 3.1842139895186685 "source-unit" "angstrom" } "c" { "source-value" 5.184423300211405 "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" } } ]