Element = Lattice = Model = Element: W Lattice: hcp Model: EAM_Dynamo_BonnyTerentyev_2014EAM2_W__MO_626183701337_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: 75 Tmp Lattice Constants: [2.77801804] Tmp Energy: -8.525425204994766 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -8.525425 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.7780181] Tmp Energy: -8.52542520499476 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -8.525425 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.77801808] Tmp Energy: -8.525425204994786 -------- 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: 72 Tmp Lattice Constants: [2.77801805] Tmp Energy: -8.525425204994765 -------- 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: 72 Tmp Lattice Constants: [2.77801804] Tmp Energy: -8.52542520499476 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.778018081560731, 3.6291876245595804] Optimization terminated successfully. Current function value: -8.562356 Iterations: 78 Function evaluations: 162 Tmp Lattice Constants: [2.68546431 4.62905089] Tmp Energy: -8.56235595707561 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.778018081560731, 3.856011851094554] Optimization terminated successfully. Current function value: -8.562356 Iterations: 81 Function evaluations: 169 Tmp Lattice Constants: [2.6854643 4.62905086] Tmp Energy: -8.562355957075606 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.778018081560731, 4.082836077629528] Optimization terminated successfully. Current function value: -8.521266 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [2.9104853 4.55557854] Tmp Energy: -8.52126551600941 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.778018081560731, 4.309660304164502] Optimization terminated successfully. Current function value: -8.562356 Iterations: 74 Function evaluations: 160 Tmp Lattice Constants: [2.68546434 4.62905088] Tmp Energy: -8.562355957075615 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.778018081560731, 4.536484530699475] Optimization terminated successfully. Current function value: -8.562356 Iterations: 73 Function evaluations: 150 Tmp Lattice Constants: [2.68546429 4.62905089] Tmp Energy: -8.562355957075619 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.778018081560731, 4.763308757234449] Optimization terminated successfully. Current function value: -8.562356 Iterations: 74 Function evaluations: 156 Tmp Lattice Constants: [2.68546432 4.62905091] Tmp Energy: -8.562355957075605 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.778018081560731, 4.990132983769423] Optimization terminated successfully. Current function value: -8.562356 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [2.68546429 4.62905085] Tmp Energy: -8.562355957075606 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.778018081560731, 5.216957210304396] Optimization terminated successfully. Current function value: -8.562356 Iterations: 93 Function evaluations: 194 Tmp Lattice Constants: [2.68546431 4.62905087] Tmp Energy: -8.562355957075615 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.778018081560731, 5.44378143683937] Optimization terminated successfully. Current function value: -8.521266 Iterations: 69 Function evaluations: 153 Tmp Lattice Constants: [2.91048546 4.55557849] Tmp Energy: -8.521265516009395 -------- Lattice Constants: [2.68546429 4.62905089] Energy: -8.562355957075619 Lattice Constants: 2.6854642929131227 4.629050886966784 [ { "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" 2.6854642929131227 "source-unit" "angstrom" } "c" { "source-value" 4.629050886966784 "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" 8.562355957075619 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "W" "W" ] } "a" { "source-value" 2.6854642929131227 "source-unit" "angstrom" } "c" { "source-value" 4.629050886966784 "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" } } ]