Element = Lattice = Model = Element: Fe Lattice: hcp Model: EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_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: -4.004440 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [2.58497985] Tmp Energy: -4.004439902274411 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.004440 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.58497982] Tmp Energy: -4.004439902274425 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.004440 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.58497988] Tmp Energy: -4.0044399022744175 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.004440 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.5849799] Tmp Energy: -4.004439902274409 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.004440 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [2.58497984] Tmp Energy: -4.00443990227442 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5849798231269236, 3.377003499760466] Optimization terminated successfully. Current function value: -4.004927 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [2.62063647 4.14528037] Tmp Energy: -4.004927029536177 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5849798231269236, 3.588066218495495] Optimization terminated successfully. Current function value: -4.004927 Iterations: 66 Function evaluations: 145 Tmp Lattice Constants: [2.62063655 4.14528042] Tmp Energy: -4.004927029536169 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5849798231269236, 3.7991289372305244] Optimization terminated successfully. Current function value: -4.004927 Iterations: 67 Function evaluations: 150 Tmp Lattice Constants: [2.62063661 4.14528019] Tmp Energy: -4.004927029536175 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5849798231269236, 4.010191655965554] Optimization terminated successfully. Current function value: -4.004927 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [2.6206365 4.1452803] Tmp Energy: -4.004927029536178 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5849798231269236, 4.221254374700583] Optimization terminated successfully. Current function value: -4.004927 Iterations: 66 Function evaluations: 142 Tmp Lattice Constants: [2.62063658 4.14528029] Tmp Energy: -4.0049270295361765 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5849798231269236, 4.4323170934356115] Optimization terminated successfully. Current function value: -4.004927 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [2.62063639 4.14528047] Tmp Energy: -4.004927029536174 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5849798231269236, 4.643379812170641] Optimization terminated successfully. Current function value: -4.004927 Iterations: 69 Function evaluations: 152 Tmp Lattice Constants: [2.62063649 4.14528048] Tmp Energy: -4.004927029536171 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5849798231269236, 4.854442530905669] Optimization terminated successfully. Current function value: -4.004927 Iterations: 78 Function evaluations: 170 Tmp Lattice Constants: [2.62063643 4.14528049] Tmp Energy: -4.004927029536178 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5849798231269236, 5.065505249640699] Optimization terminated successfully. Current function value: -4.004927 Iterations: 71 Function evaluations: 157 Tmp Lattice Constants: [2.62063657 4.14528017] Tmp Energy: -4.00492702953617 -------- Lattice Constants: [2.6206365 4.1452803] Energy: -4.004927029536178 Lattice Constants: 2.6206365041240747 4.1452802956399095 [ { "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" [ "Fe" "Fe" ] } "a" { "source-value" 2.6206365041240747 "source-unit" "angstrom" } "c" { "source-value" 4.1452802956399095 "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" 4.004927029536178 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.6206365041240747 "source-unit" "angstrom" } "c" { "source-value" 4.1452802956399095 "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" } } ]