Element = Lattice = Model = Element: Zr Lattice: hcp Model: EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_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: -6.632727 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [3.20872512] Tmp Energy: -6.632727067704791 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -6.632727 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [3.20872516] Tmp Energy: -6.632727067704787 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -6.632727 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [3.20872511] Tmp Energy: -6.632727067704791 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -6.632727 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [3.20872516] Tmp Energy: -6.632727067704779 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -6.632727 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [3.20872509] Tmp Energy: -6.632727067704761 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.208725117146973, 4.191860939659873] Optimization terminated successfully. Current function value: -6.634709 Iterations: 73 Function evaluations: 159 Tmp Lattice Constants: [3.23405531 5.16765016] Tmp Energy: -6.634709195217916 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.208725117146973, 4.453852248388614] Optimization terminated successfully. Current function value: -6.634709 Iterations: 72 Function evaluations: 158 Tmp Lattice Constants: [3.23405526 5.16765 ] Tmp Energy: -6.634709195217905 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.208725117146973, 4.715843557117357] Optimization terminated successfully. Current function value: -6.634709 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [3.23405519 5.16765027] Tmp Energy: -6.634709195217894 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.208725117146973, 4.9778348658460985] Optimization terminated successfully. Current function value: -6.634709 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [3.2340553 5.1676502] Tmp Energy: -6.634709195217922 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.208725117146973, 5.239826174574841] Optimization terminated successfully. Current function value: -6.634709 Iterations: 66 Function evaluations: 149 Tmp Lattice Constants: [3.23405528 5.16765023] Tmp Energy: -6.634709195217893 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.208725117146973, 5.501817483303583] Optimization terminated successfully. Current function value: -6.634709 Iterations: 71 Function evaluations: 148 Tmp Lattice Constants: [3.23405524 5.16765022] Tmp Energy: -6.634709195217903 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.208725117146973, 5.763808792032325] Optimization terminated successfully. Current function value: -6.634709 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [3.23405523 5.16765016] Tmp Energy: -6.6347091952179005 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.208725117146973, 6.025800100761066] Optimization terminated successfully. Current function value: -6.634709 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [3.23405536 5.16764994] Tmp Energy: -6.634709195217892 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.208725117146973, 6.287791409489809] Optimization terminated successfully. Current function value: -6.634709 Iterations: 72 Function evaluations: 157 Tmp Lattice Constants: [3.23405535 5.16765001] Tmp Energy: -6.634709195217897 -------- Lattice Constants: [3.2340553 5.1676502] Energy: -6.634709195217922 Lattice Constants: 3.2340552961536804 5.167650196124377 [ { "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" [ "Zr" "Zr" ] } "a" { "source-value" 3.2340552961536804 "source-unit" "angstrom" } "c" { "source-value" 5.167650196124377 "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" 6.634709195217922 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Zr" "Zr" ] } "a" { "source-value" 3.2340552961536804 "source-unit" "angstrom" } "c" { "source-value" 5.167650196124377 "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" } } ]