Element = Lattice = Model = Element: Ni Lattice: hcp Model: EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_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: -4.427059 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.49086854] Tmp Energy: -4.42705948529322 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.427059 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.49086854] Tmp Energy: -4.427059485293224 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.427059 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.49086854] Tmp Energy: -4.427059485293218 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.427059 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.49086858] Tmp Energy: -4.427059485293216 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.427059 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.49086854] Tmp Energy: -4.427059485293225 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.4908685391768794, 3.2540570332453793] Optimization terminated successfully. Current function value: -4.427868 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.4818885 4.10480899] Tmp Energy: -4.42786827120732 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.4908685391768794, 3.457435597823215] Optimization terminated successfully. Current function value: -4.427868 Iterations: 70 Function evaluations: 154 Tmp Lattice Constants: [2.48188849 4.10480896] Tmp Energy: -4.427868271207319 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.4908685391768794, 3.6608141624010515] Optimization terminated successfully. Current function value: -4.427868 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [2.4818885 4.10480898] Tmp Energy: -4.427868271207316 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.4908685391768794, 3.8641927269788874] Optimization terminated successfully. Current function value: -4.427868 Iterations: 69 Function evaluations: 145 Tmp Lattice Constants: [2.4818885 4.10480898] Tmp Energy: -4.427868271207317 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.4908685391768794, 4.067571291556724] Optimization terminated successfully. Current function value: -4.427868 Iterations: 63 Function evaluations: 138 Tmp Lattice Constants: [2.48188852 4.10480887] Tmp Energy: -4.427868271207308 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.4908685391768794, 4.2709498561345605] Optimization terminated successfully. Current function value: -4.427868 Iterations: 66 Function evaluations: 146 Tmp Lattice Constants: [2.48188851 4.104809 ] Tmp Energy: -4.427868271207316 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.4908685391768794, 4.474328420712396] Optimization terminated successfully. Current function value: -4.427868 Iterations: 69 Function evaluations: 146 Tmp Lattice Constants: [2.48188849 4.10480889] Tmp Energy: -4.427868271207309 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.4908685391768794, 4.677706985290232] Optimization terminated successfully. Current function value: -4.427868 Iterations: 64 Function evaluations: 142 Tmp Lattice Constants: [2.48188847 4.10480902] Tmp Energy: -4.427868271207314 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.4908685391768794, 4.881085549868068] Optimization terminated successfully. Current function value: -4.427868 Iterations: 80 Function evaluations: 161 Tmp Lattice Constants: [2.4818885 4.10480901] Tmp Energy: -4.427868271207315 -------- Lattice Constants: [2.4818885 4.10480899] Energy: -4.42786827120732 Lattice Constants: 2.48188849648134 4.10480899166515 [ { "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" [ "Ni" "Ni" ] } "a" { "source-value" 2.48188849648134 "source-unit" "angstrom" } "c" { "source-value" 4.10480899166515 "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" 4.42786827120732 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 2.48188849648134 "source-unit" "angstrom" } "c" { "source-value" 4.10480899166515 "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" } } ]