Element = Lattice = Model = Element: Fe Lattice: hcp Model: Pair_Johnson_Fe__MO_857282754307_003 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: -1.509828 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.6166387] Tmp Energy: -1.509828347385562 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.509828 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.6166387] Tmp Energy: -1.5098283473855618 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.509828 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.6166387] Tmp Energy: -1.5098283473855618 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.509828 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.6166387] Tmp Energy: -1.5098283473855618 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.509828 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.6166387] Tmp Energy: -1.5098283473855618 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.616638701036574, 3.4183624846712464] Optimization terminated successfully. Current function value: -1.509828 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [2.61663871 4.2729531 ] Tmp Energy: -1.5098283473855618 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.616638701036574, 3.632010139963199] Optimization terminated successfully. Current function value: -1.509828 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [2.6166387 4.27295309] Tmp Energy: -1.5098283473855618 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.616638701036574, 3.845657795255152] Optimization terminated successfully. Current function value: -1.509828 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [2.6166387 4.27295313] Tmp Energy: -1.5098283473855618 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.616638701036574, 4.059305450547105] Optimization terminated successfully. Current function value: -1.509828 Iterations: 66 Function evaluations: 141 Tmp Lattice Constants: [2.6166387 4.27295311] Tmp Energy: -1.509828347385562 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.616638701036574, 4.272953105839058] Optimization terminated successfully. Current function value: -1.509828 Iterations: 59 Function evaluations: 130 Tmp Lattice Constants: [2.6166387 4.27295309] Tmp Energy: -1.5098283473855618 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.616638701036574, 4.486600761131011] Optimization terminated successfully. Current function value: -1.509828 Iterations: 68 Function evaluations: 142 Tmp Lattice Constants: [2.6166387 4.27295311] Tmp Energy: -1.509828347385562 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.616638701036574, 4.700248416422964] Optimization terminated successfully. Current function value: -1.509828 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [2.6166387 4.2729531] Tmp Energy: -1.5098283473855618 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.616638701036574, 4.913896071714916] Optimization terminated successfully. Current function value: -1.509828 Iterations: 66 Function evaluations: 146 Tmp Lattice Constants: [2.6166387 4.27295311] Tmp Energy: -1.5098283473855618 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.616638701036574, 5.127543727006869] Optimization terminated successfully. Current function value: -1.509828 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [2.61663871 4.2729531 ] Tmp Energy: -1.5098283473855616 -------- Lattice Constants: [2.6166387 4.27295311] Energy: -1.509828347385562 Lattice Constants: 2.6166387028879248 4.272953109883459 [ { "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" 2.6166387028879248 "source-unit" "angstrom" } "c" { "source-value" 4.272953109883459 "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" 1.509828347385562 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.6166387028879248 "source-unit" "angstrom" } "c" { "source-value" 4.272953109883459 "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" } } ]