Element = Lattice = Model = Element: Fe Lattice: hcp Model: Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Fe__MO_331285495617_002 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: -3.903049 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.57115028] Tmp Energy: -3.9030489047495114 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.903049 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.57115028] Tmp Energy: -3.903048904749508 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.903049 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.57115029] Tmp Energy: -3.9030489047495007 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.903049 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.5711503] Tmp Energy: -3.9030489047495176 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.903049 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.57115031] Tmp Energy: -3.903048904749506 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.571150298416614, 3.3589366843335484] Optimization terminated successfully. Current function value: -3.903167 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [2.57456607 4.18741273] Tmp Energy: -3.9031670392143023 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.571150298416614, 3.568870227104395] Optimization terminated successfully. Current function value: -3.903167 Iterations: 71 Function evaluations: 146 Tmp Lattice Constants: [2.57456609 4.18741265] Tmp Energy: -3.9031670392143054 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.571150298416614, 3.778803769875242] Optimization terminated successfully. Current function value: -3.903167 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [2.57456611 4.18741264] Tmp Energy: -3.903167039214308 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.571150298416614, 3.9887373126460886] Optimization terminated successfully. Current function value: -3.903167 Iterations: 65 Function evaluations: 139 Tmp Lattice Constants: [2.57456608 4.18741266] Tmp Energy: -3.903167039214316 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.571150298416614, 4.198670855416935] Optimization terminated successfully. Current function value: -3.903167 Iterations: 63 Function evaluations: 142 Tmp Lattice Constants: [2.57456607 4.18741256] Tmp Energy: -3.9031670392143014 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.571150298416614, 4.408604398187783] Optimization terminated successfully. Current function value: -3.903167 Iterations: 76 Function evaluations: 158 Tmp Lattice Constants: [2.57456611 4.18741263] Tmp Energy: -3.9031670392143054 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.571150298416614, 4.618537940958629] Optimization terminated successfully. Current function value: -3.903167 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [2.5745661 4.18741256] Tmp Energy: -3.9031670392143054 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.571150298416614, 4.8284714837294755] Optimization terminated successfully. Current function value: -3.903167 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [2.57456609 4.18741259] Tmp Energy: -3.903167039214304 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.571150298416614, 5.038405026500322] Optimization terminated successfully. Current function value: -3.903167 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.57456607 4.18741265] Tmp Energy: -3.9031670392143107 -------- Lattice Constants: [2.57456608 4.18741266] Energy: -3.903167039214316 Lattice Constants: 2.5745660820973963 4.1874126595562595 [ { "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" [ "Fe" "Fe" ] } "a" { "source-value" 2.5745660820973963 "source-unit" "angstrom" } "c" { "source-value" 4.1874126595562595 "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" 3.903167039214316 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.5745660820973963 "source-unit" "angstrom" } "c" { "source-value" 4.1874126595562595 "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" } } ]