Element = Lattice = Model = Element: Ni Lattice: hcp Model: LennardJones612_UniversalShifted__MO_959249795837_002 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: -16.022020 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.44894451] Tmp Energy: -16.0220198959 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -16.022020 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.44894449] Tmp Energy: -16.0220198959 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -16.022020 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.44894449] Tmp Energy: -16.0220198959 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -16.022020 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.44894451] Tmp Energy: -16.0220198959 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -16.022020 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.44894452] Tmp Energy: -16.0220198959 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.448944511264563, 3.199287712526779] Optimization terminated successfully. Current function value: -16.278442 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.40013393 4.12816407] Tmp Energy: -16.2784417047 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.448944511264563, 3.3992431945597024] Optimization terminated successfully. Current function value: -16.278442 Iterations: 75 Function evaluations: 156 Tmp Lattice Constants: [2.40013393 4.12816409] Tmp Energy: -16.2784417047 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.448944511264563, 3.5991986765926263] Optimization terminated successfully. Current function value: -16.278442 Iterations: 79 Function evaluations: 164 Tmp Lattice Constants: [2.40013393 4.12816407] Tmp Energy: -16.2784417047 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.448944511264563, 3.7991541586255497] Optimization terminated successfully. Current function value: -16.278442 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [2.40013394 4.1281641 ] Tmp Energy: -16.2784417047 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.448944511264563, 3.9991096406584736] Optimization terminated successfully. Current function value: -16.278442 Iterations: 69 Function evaluations: 148 Tmp Lattice Constants: [2.40013393 4.12816411] Tmp Energy: -16.2784417047 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.448944511264563, 4.1990651226913975] Optimization terminated successfully. Current function value: -16.278442 Iterations: 61 Function evaluations: 139 Tmp Lattice Constants: [2.40013393 4.12816413] Tmp Energy: -16.2784417047 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.448944511264563, 4.399020604724321] Optimization terminated successfully. Current function value: -16.278442 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [2.40013393 4.12816411] Tmp Energy: -16.2784417047 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.448944511264563, 4.5989760867572445] Optimization terminated successfully. Current function value: -16.278442 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.40013393 4.12816402] Tmp Energy: -16.2784417047 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.448944511264563, 4.798931568790168] Optimization terminated successfully. Current function value: -16.278442 Iterations: 76 Function evaluations: 157 Tmp Lattice Constants: [2.40013392 4.12816411] Tmp Energy: -16.2784417047 -------- Lattice Constants: [2.40013392 4.12816411] Energy: -16.2784417047 Lattice Constants: 2.400133924 4.12816410656 [ { "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" 2.400133923996286 "source-unit" "angstrom" } "c" { "source-value" 4.128164106561942 "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" 16.278441704743056 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 2.400133923996286 "source-unit" "angstrom" } "c" { "source-value" 4.128164106561942 "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" } } ]