Element = Lattice = Model = Element: H Lattice: hcp Model: EAM_Dynamo_ZhouZimmermanWong_2008_PdH__MO_114797992931_000 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: -1.742487 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.32547604] Tmp Energy: -1.7424872364273771 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.742487 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.32547604] Tmp Energy: -1.7424872364273776 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.742487 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.32547604] Tmp Energy: -1.7424872364273767 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.742487 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.32547603] Tmp Energy: -1.74248723642738 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.742487 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.32547603] Tmp Energy: -1.7424872364273747 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.325476031005382, 3.037989165352437] Optimization terminated successfully. Current function value: -1.744165 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [2.30704938 3.85786722] Tmp Energy: -1.7441653399305983 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.325476031005382, 3.227863488186964] Optimization terminated successfully. Current function value: -1.744165 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [2.30704938 3.85786723] Tmp Energy: -1.7441653399305965 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.325476031005382, 3.4177378110214915] Optimization terminated successfully. Current function value: -1.744165 Iterations: 70 Function evaluations: 141 Tmp Lattice Constants: [2.30704939 3.85786724] Tmp Energy: -1.7441653399305967 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.325476031005382, 3.6076121338560183] Optimization terminated successfully. Current function value: -1.744165 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [2.30704939 3.85786718] Tmp Energy: -1.7441653399305956 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.325476031005382, 3.797486456690546] Optimization terminated successfully. Current function value: -1.744165 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [2.30704937 3.85786728] Tmp Energy: -1.744165339930596 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.325476031005382, 3.9873607795250736] Optimization terminated successfully. Current function value: -1.744165 Iterations: 67 Function evaluations: 142 Tmp Lattice Constants: [2.30704939 3.85786719] Tmp Energy: -1.7441653399305952 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.325476031005382, 4.177235102359601] Optimization terminated successfully. Current function value: -1.744165 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [2.30704937 3.85786718] Tmp Energy: -1.7441653399305954 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.325476031005382, 4.367109425194127] Optimization terminated successfully. Current function value: -1.744165 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [2.30704936 3.85786724] Tmp Energy: -1.7441653399305963 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.325476031005382, 4.556983748028655] Optimization terminated successfully. Current function value: -1.744165 Iterations: 80 Function evaluations: 163 Tmp Lattice Constants: [2.30704939 3.85786722] Tmp Energy: -1.744165339930597 -------- Lattice Constants: [2.30704938 3.85786722] Energy: -1.7441653399305983 Lattice Constants: 2.307049382956839 3.8578672156225093 [ { "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" [ "H" "H" ] } "a" { "source-value" 2.307049382956839 "source-unit" "angstrom" } "c" { "source-value" 3.8578672156225093 "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" 1.7441653399305983 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "H" "H" ] } "a" { "source-value" 2.307049382956839 "source-unit" "angstrom" } "c" { "source-value" 3.8578672156225093 "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" } } ]