Element = Lattice = Model = Element: Ni Lattice: hcp Model: EAM_Dynamo_Mishin_Farkas_Ni__MO_400591584784_004 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: -4.314786 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.51326334] Tmp Energy: -4.31478631968 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.314786 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.51326336] Tmp Energy: -4.31478631968 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.314786 Iterations: 32 Function evaluations: 72 Tmp Lattice Constants: [2.51326334] Tmp Energy: -4.31478631968 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.314786 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [2.51326336] Tmp Energy: -4.31478631968 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.314786 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.51326336] Tmp Energy: -4.31478631968 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5132633447647104, 3.283313484754187] Optimization terminated successfully. Current function value: -4.338982 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [2.45936423 4.2464303 ] Tmp Energy: -4.33898181453 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5132633447647104, 3.4885205775513235] Optimization terminated successfully. Current function value: -4.338982 Iterations: 77 Function evaluations: 160 Tmp Lattice Constants: [2.45936422 4.2464303 ] Tmp Energy: -4.33898181453 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5132633447647104, 3.6937276703484607] Optimization terminated successfully. Current function value: -4.338982 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [2.4593642 4.24643031] Tmp Energy: -4.33898181453 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5132633447647104, 3.898934763145597] Optimization terminated successfully. Current function value: -4.338982 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [2.45936422 4.24643023] Tmp Energy: -4.33898181453 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5132633447647104, 4.104141855942734] Optimization terminated successfully. Current function value: -4.338982 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [2.45936423 4.24643028] Tmp Energy: -4.33898181453 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5132633447647104, 4.309348948739871] Optimization terminated successfully. Current function value: -4.338982 Iterations: 72 Function evaluations: 147 Tmp Lattice Constants: [2.45936422 4.24643024] Tmp Energy: -4.33898181453 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5132633447647104, 4.514556041537007] Optimization terminated successfully. Current function value: -4.338982 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.45936421 4.24643032] Tmp Energy: -4.33898181453 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5132633447647104, 4.719763134334143] Optimization terminated successfully. Current function value: -4.338982 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.4593642 4.24643039] Tmp Energy: -4.33898181453 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5132633447647104, 4.92497022713128] Optimization terminated successfully. Current function value: -4.338982 Iterations: 77 Function evaluations: 162 Tmp Lattice Constants: [2.45936422 4.24643031] Tmp Energy: -4.33898181453 -------- Lattice Constants: [2.45936422 4.24643024] Energy: -4.33898181453 Lattice Constants: 2.45936421816 4.24643024248 [ { "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" 2.45936421816147 "source-unit" "angstrom" } "c" { "source-value" 4.24643024247667 "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" 4.338981814529095 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 2.45936421816147 "source-unit" "angstrom" } "c" { "source-value" 4.24643024247667 "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" } } ]