Element = Lattice = Model = Element: Co Lattice: hcp Model: EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Co__MO_247800397145_000 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: -4.410002 Iterations: 39 Function evaluations: 84 Tmp Lattice Constants: [2.50597669] Tmp Energy: -4.410002215976857 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.410002 Iterations: 40 Function evaluations: 87 Tmp Lattice Constants: [2.5059767] Tmp Energy: -4.410002215976852 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.410002 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [2.50597669] Tmp Energy: -4.410002215976869 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.410002 Iterations: 39 Function evaluations: 83 Tmp Lattice Constants: [2.50597666] Tmp Energy: -4.410002215976858 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.410002 Iterations: 41 Function evaluations: 87 Tmp Lattice Constants: [2.50597669] Tmp Energy: -4.410002215976862 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5059766937047243, 3.2737942436711602] Optimization terminated successfully. Current function value: -4.410132 Iterations: 147 Function evaluations: 299 Tmp Lattice Constants: [2.50731391 4.07804886] Tmp Energy: -4.410131643448311 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5059766937047243, 3.4784063839006074] Optimization terminated successfully. Current function value: -4.410041 Iterations: 67 Function evaluations: 149 Tmp Lattice Constants: [2.51202505 4.07525295] Tmp Energy: -4.410040503691323 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5059766937047243, 3.683018524130055] Optimization terminated successfully. Current function value: -4.410132 Iterations: 131 Function evaluations: 251 Tmp Lattice Constants: [2.50731393 4.07804863] Tmp Energy: -4.4101316434483735 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5059766937047243, 3.887630664359502] Optimization terminated successfully. Current function value: -4.410132 Iterations: 124 Function evaluations: 248 Tmp Lattice Constants: [2.50731393 4.07804857] Tmp Energy: -4.410131643448374 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5059766937047243, 4.09224280458895] Optimization terminated successfully. Current function value: -4.410132 Iterations: 129 Function evaluations: 255 Tmp Lattice Constants: [2.50731393 4.07804865] Tmp Energy: -4.4101316434483655 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5059766937047243, 4.2968549448183975] Optimization terminated successfully. Current function value: -4.410132 Iterations: 130 Function evaluations: 269 Tmp Lattice Constants: [2.50731394 4.07804846] Tmp Energy: -4.410131643448351 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5059766937047243, 4.501467085047845] Optimization terminated successfully. Current function value: -4.410041 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.51202502 4.07525304] Tmp Energy: -4.410040503691321 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5059766937047243, 4.706079225277292] Optimization terminated successfully. Current function value: -4.410132 Iterations: 124 Function evaluations: 256 Tmp Lattice Constants: [2.50731393 4.07804861] Tmp Energy: -4.410131643448365 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5059766937047243, 4.9106913655067395] Optimization terminated successfully. Current function value: -4.410132 Iterations: 149 Function evaluations: 294 Tmp Lattice Constants: [2.50731393 4.07804863] Tmp Energy: -4.410131643448371 -------- Lattice Constants: [2.50731393 4.07804857] Energy: -4.410131643448374 Lattice Constants: 2.507313934281775 4.0780485661724315 [ { "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" [ "Co" "Co" ] } "a" { "source-value" 2.507313934281775 "source-unit" "angstrom" } "c" { "source-value" 4.0780485661724315 "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" 4.410131643448374 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Co" "Co" ] } "a" { "source-value" 2.507313934281775 "source-unit" "angstrom" } "c" { "source-value" 4.0780485661724315 "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" } } ]