Element = Lattice = Model = Element: Ni Lattice: hcp Model: EAM_Dynamo_FoilesBaskesDaw_1986Universal3_Ni__MO_580571659842_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: -4.447584 Iterations: 35 Function evaluations: 78 Tmp Lattice Constants: [2.4878191] Tmp Energy: -4.447583928249378 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.447584 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.48781918] Tmp Energy: -4.447583928249384 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.447584 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.48781918] Tmp Energy: -4.447583928249401 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.447584 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [2.48781915] Tmp Energy: -4.447583928249412 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.447584 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.48781912] Tmp Energy: -4.4475839282494025 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.4878191457130012, 3.250073322305923] Optimization terminated successfully. Current function value: -4.447602 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [2.48929421 4.05775711] Tmp Energy: -4.447602239709463 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.4878191457130012, 3.453202904950043] Optimization terminated successfully. Current function value: -4.447602 Iterations: 72 Function evaluations: 160 Tmp Lattice Constants: [2.48929423 4.0577572 ] Tmp Energy: -4.4476022397094725 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.4878191457130012, 3.656332487594163] Optimization terminated successfully. Current function value: -4.447602 Iterations: 70 Function evaluations: 146 Tmp Lattice Constants: [2.48929417 4.05775721] Tmp Energy: -4.447602239709442 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.4878191457130012, 3.8594620702382834] Optimization terminated successfully. Current function value: -4.447602 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [2.48929422 4.05775716] Tmp Energy: -4.44760223970948 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.4878191457130012, 4.0625916528824035] Optimization terminated successfully. Current function value: -4.447602 Iterations: 67 Function evaluations: 141 Tmp Lattice Constants: [2.48929421 4.0577572 ] Tmp Energy: -4.447602239709464 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.4878191457130012, 4.265721235526524] Optimization terminated successfully. Current function value: -4.447602 Iterations: 68 Function evaluations: 150 Tmp Lattice Constants: [2.4892942 4.05775727] Tmp Energy: -4.447602239709454 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.4878191457130012, 4.468850818170644] Optimization terminated successfully. Current function value: -4.447602 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [2.48929421 4.05775717] Tmp Energy: -4.447602239709473 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.4878191457130012, 4.671980400814764] Optimization terminated successfully. Current function value: -4.447602 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [2.48929425 4.05775712] Tmp Energy: -4.447602239709463 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.4878191457130012, 4.875109983458884] Optimization terminated successfully. Current function value: -4.447602 Iterations: 80 Function evaluations: 166 Tmp Lattice Constants: [2.48929424 4.05775723] Tmp Energy: -4.44760223970945 -------- Lattice Constants: [2.48929422 4.05775716] Energy: -4.44760223970948 Lattice Constants: 2.4892942225780565 4.057757156950102 [ { "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" 2.4892942225780565 "source-unit" "angstrom" } "c" { "source-value" 4.057757156950102 "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" 4.44760223970948 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ni" "Ni" ] } "a" { "source-value" 2.4892942225780565 "source-unit" "angstrom" } "c" { "source-value" 4.057757156950102 "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" } } ]