Element = Lattice = Model = Element: Ni Lattice: hcp Model: EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_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: -1.794274 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.82912655] Tmp Energy: -1.794273812914569 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: 1.863027 Iterations: 32 Function evaluations: 67 Tmp Lattice Constants: [2.26479121] Tmp Energy: 1.8630271943715948 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.794274 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.82912655] Tmp Energy: -1.7942738129145677 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.794274 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.82912656] Tmp Energy: -1.7942738129145697 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.794274 Iterations: 33 Function evaluations: 69 Tmp Lattice Constants: [2.82912656] Tmp Energy: -1.7942738129145683 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.829126559570431, 3.6959554606417244] Optimization terminated successfully. Current function value: -1.799794 Iterations: 81 Function evaluations: 166 Tmp Lattice Constants: [2.8454499 4.59863742] Tmp Energy: -1.7997942646870106 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.829126559570431, 3.926952676931832] Optimization terminated successfully. Current function value: -1.799794 Iterations: 78 Function evaluations: 162 Tmp Lattice Constants: [2.8454499 4.59863742] Tmp Energy: -1.799794264687012 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.829126559570431, 4.15794989322194] Optimization terminated successfully. Current function value: -1.799794 Iterations: 75 Function evaluations: 152 Tmp Lattice Constants: [2.84544991 4.59863743] Tmp Energy: -1.7997942646870124 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.829126559570431, 4.388947109512047] Optimization terminated successfully. Current function value: -1.799794 Iterations: 66 Function evaluations: 143 Tmp Lattice Constants: [2.84544989 4.59863743] Tmp Energy: -1.7997942646870102 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.829126559570431, 4.619944325802155] Optimization terminated successfully. Current function value: -1.799794 Iterations: 71 Function evaluations: 144 Tmp Lattice Constants: [2.8454499 4.59863744] Tmp Energy: -1.7997942646870109 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.829126559570431, 4.850941542092263] Optimization terminated successfully. Current function value: -1.799794 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [2.84544991 4.59863743] Tmp Energy: -1.7997942646870124 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.829126559570431, 5.081938758382371] Optimization terminated successfully. Current function value: -1.799794 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.8454499 4.59863741] Tmp Energy: -1.7997942646870118 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.829126559570431, 5.312935974672478] Optimization terminated successfully. Current function value: -1.799794 Iterations: 82 Function evaluations: 168 Tmp Lattice Constants: [2.84544991 4.59863742] Tmp Energy: -1.7997942646870122 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.829126559570431, 5.543933190962586] Optimization terminated successfully. Current function value: -2.443709 Iterations: 83 Function evaluations: 173 Tmp Lattice Constants: [2.66227769 7.72370626] Tmp Energy: -2.4437086238156156 -------- Lattice Constants: [2.66227769 7.72370626] Energy: -2.4437086238156156 Lattice Constants: 2.6622776916141255 7.723706263532355 [ { "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" 2.6622776916141255 "source-unit" "angstrom" } "c" { "source-value" 7.723706263532355 "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" 2.4437086238156156 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 2.6622776916141255 "source-unit" "angstrom" } "c" { "source-value" 7.723706263532355 "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" } } ]