Element = Lattice = Model = Element: Zn Lattice: hcp Model: EAM_IMD_BrommerBoissieuEuchner_2009_MgZn__MO_710767216198_003 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: -1.108758 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.79718222] Tmp Energy: -1.1087577462146876 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.108758 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.79718223] Tmp Energy: -1.1087577462146867 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.108758 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.79718222] Tmp Energy: -1.1087577462146871 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.108758 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.79718223] Tmp Energy: -1.1087577462146871 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.108758 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.79718223] Tmp Energy: -1.1087577462146871 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.7971822150051615, 3.6542235436536927] Optimization terminated successfully. Current function value: -1.114781 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.91213581 4.31083975] Tmp Energy: -1.1147805673129867 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.7971822150051615, 3.8826125151320485] Optimization terminated successfully. Current function value: -1.114781 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.91213579 4.31083981] Tmp Energy: -1.1147805673129885 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.7971822150051615, 4.111001486610404] Optimization terminated successfully. Current function value: -1.114781 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.91213574 4.31083988] Tmp Energy: -1.1147805673129887 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.7971822150051615, 4.33939045808876] Optimization terminated successfully. Current function value: -1.114781 Iterations: 65 Function evaluations: 142 Tmp Lattice Constants: [2.91213578 4.31083984] Tmp Energy: -1.1147805673129891 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.7971822150051615, 4.567779429567116] Optimization terminated successfully. Current function value: -1.114781 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [2.9121358 4.31083977] Tmp Energy: -1.114780567312988 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.7971822150051615, 4.796168401045472] Optimization terminated successfully. Current function value: -1.114781 Iterations: 74 Function evaluations: 150 Tmp Lattice Constants: [2.91213579 4.31083983] Tmp Energy: -1.1147805673129887 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.7971822150051615, 5.0245573725238275] Optimization terminated successfully. Current function value: -1.114781 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [2.91213579 4.31083983] Tmp Energy: -1.1147805673129887 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.7971822150051615, 5.252946344002183] Optimization terminated successfully. Current function value: -1.114781 Iterations: 80 Function evaluations: 169 Tmp Lattice Constants: [2.91213578 4.31083981] Tmp Energy: -1.1147805673129891 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.7971822150051615, 5.481335315480539] Optimization terminated successfully. Current function value: -1.114781 Iterations: 76 Function evaluations: 161 Tmp Lattice Constants: [2.91213576 4.31083984] Tmp Energy: -1.114780567312989 -------- Lattice Constants: [2.91213578 4.31083984] Energy: -1.1147805673129891 Lattice Constants: 2.912135776139097 4.3108398356096735 [ { "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" [ "Zn" "Zn" ] } "a" { "source-value" 2.912135776139097 "source-unit" "angstrom" } "c" { "source-value" 4.3108398356096735 "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" 1.1147805673129891 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Zn" "Zn" ] } "a" { "source-value" 2.912135776139097 "source-unit" "angstrom" } "c" { "source-value" 4.3108398356096735 "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" } } ]