Element = Lattice = Model = Element: W Lattice: hcp Model: EAM_Dynamo_BonnyGrigorev1Terentyev_2017_W__MO_234187151804_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: -8.525425 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.77801802] Tmp Energy: -8.525425204987693 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -8.525425 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.77801811] Tmp Energy: -8.525425204987679 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -8.525425 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.77801809] Tmp Energy: -8.525425204987686 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -8.525425 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.77801809] Tmp Energy: -8.525425204987693 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -8.525425 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.77801802] Tmp Energy: -8.525425204987677 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.778018021397294, 3.6291875459623952] Optimization terminated successfully. Current function value: -8.562356 Iterations: 75 Function evaluations: 157 Tmp Lattice Constants: [2.68546433 4.62905081] Tmp Energy: -8.56235595707425 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.778018021397294, 3.856011767585045] Optimization terminated successfully. Current function value: -8.562356 Iterations: 80 Function evaluations: 170 Tmp Lattice Constants: [2.68546431 4.62905091] Tmp Energy: -8.562355957074253 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.778018021397294, 4.082835989207695] Optimization terminated successfully. Current function value: -8.521266 Iterations: 75 Function evaluations: 161 Tmp Lattice Constants: [2.91048538 4.55557847] Tmp Energy: -8.521265515997538 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.778018021397294, 4.309660210830344] Optimization terminated successfully. Current function value: -8.562356 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [2.68546432 4.62905089] Tmp Energy: -8.562355957074255 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.778018021397294, 4.536484432452994] Optimization terminated successfully. Current function value: -8.562356 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.68546429 4.62905089] Tmp Energy: -8.562355957074255 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.778018021397294, 4.763308654075644] Optimization terminated successfully. Current function value: -8.562356 Iterations: 74 Function evaluations: 159 Tmp Lattice Constants: [2.68546427 4.62905093] Tmp Energy: -8.562355957074237 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.778018021397294, 4.9901328756982934] Optimization terminated successfully. Current function value: -8.562356 Iterations: 80 Function evaluations: 166 Tmp Lattice Constants: [2.6854643 4.62905088] Tmp Energy: -8.562355957074262 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.778018021397294, 5.216957097320943] Optimization terminated successfully. Current function value: -8.562356 Iterations: 92 Function evaluations: 189 Tmp Lattice Constants: [2.68546433 4.62905079] Tmp Energy: -8.562355957074233 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.778018021397294, 5.443781318943593] Optimization terminated successfully. Current function value: -8.521266 Iterations: 71 Function evaluations: 159 Tmp Lattice Constants: [2.91048549 4.55557848] Tmp Energy: -8.521265515997525 -------- Lattice Constants: [2.6854643 4.62905088] Energy: -8.562355957074262 Lattice Constants: 2.685464301934707 4.629050875746557 [ { "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" [ "W" "W" ] } "a" { "source-value" 2.685464301934707 "source-unit" "angstrom" } "c" { "source-value" 4.629050875746557 "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" 8.562355957074262 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "W" "W" ] } "a" { "source-value" 2.685464301934707 "source-unit" "angstrom" } "c" { "source-value" 4.629050875746557 "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" } } ]