Element = Lattice = Model = Element: Cd Lattice: hcp Model: IMD_EAM_Schopf_CaCd__MO_145183423516_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: 8.703852 Iterations: 34 Function evaluations: 70 Tmp Lattice Constants: [ 2.27102995] Tmp Energy: 8.70385239308 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: 8.703852 Iterations: 33 Function evaluations: 69 Tmp Lattice Constants: [ 2.27102995] Tmp Energy: 8.70385239308 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.728126 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [ 3.19749854] Tmp Energy: -0.728125880323 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.728126 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [ 3.19749853] Tmp Energy: -0.728125880323 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.728126 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [ 3.19749851] Tmp Energy: -0.728125880323 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.1974985386477783, 4.1771945989236983] Optimization terminated successfully. Current function value: -0.740509 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [ 3.08547665 5.70838749] Tmp Energy: -0.740509416992 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.1974985386477783, 4.438269261356429] Optimization terminated successfully. Current function value: -0.740509 Iterations: 74 Function evaluations: 159 Tmp Lattice Constants: [ 3.08547666 5.70838745] Tmp Energy: -0.740509416992 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.1974985386477783, 4.6993439237891605] Optimization terminated successfully. Current function value: -0.740509 Iterations: 79 Function evaluations: 163 Tmp Lattice Constants: [ 3.08547665 5.70838751] Tmp Energy: -0.740509416992 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.1974985386477783, 4.9604185862218912] Optimization terminated successfully. Current function value: -0.740509 Iterations: 67 Function evaluations: 148 Tmp Lattice Constants: [ 3.08547665 5.70838745] Tmp Energy: -0.740509416992 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.1974985386477783, 5.2214932486546228] Optimization terminated successfully. Current function value: -0.740509 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [ 3.08547665 5.70838749] Tmp Energy: -0.740509416992 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.1974985386477783, 5.4825679110873544] Optimization terminated successfully. Current function value: -0.740509 Iterations: 75 Function evaluations: 157 Tmp Lattice Constants: [ 3.08547665 5.70838747] Tmp Energy: -0.740509416992 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.1974985386477783, 5.743642573520086] Optimization terminated successfully. Current function value: -0.740509 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [ 3.08547666 5.70838742] Tmp Energy: -0.740509416992 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.1974985386477783, 6.0047172359528158] Optimization terminated successfully. Current function value: -0.740509 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [ 3.08547668 5.70838744] Tmp Energy: -0.740509416992 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.1974985386477783, 6.2657918983855474] Optimization terminated successfully. Current function value: -0.740509 Iterations: 76 Function evaluations: 152 Tmp Lattice Constants: [ 3.08547665 5.70838739] Tmp Energy: -0.740509416992 -------- Lattice Constants: [ 3.08547665 5.70838745] Energy: -0.740509416992 Lattice Constants: 3.08547665429 5.70838744827 [ { "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" [ "Cd" "Cd" ] } "a" { "source-value" 3.085476654290348 "source-unit" "angstrom" } "c" { "source-value" 5.7083874482730481 "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" 0.74050941699224604 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cd" "Cd" ] } "a" { "source-value" 3.085476654290348 "source-unit" "angstrom" } "c" { "source-value" 5.7083874482730481 "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" } } ]