Element = Lattice = Model = Element: Fe Lattice: hcp Model: Tersoff_LAMMPS_MuellerErhartAlbe_2007_Fe__MO_137964310702_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: -4.253114 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.55318318] Tmp Energy: -4.25311401359089 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.253114 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.55318318] Tmp Energy: -4.25311401359089 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.253114 Iterations: 32 Function evaluations: 67 Tmp Lattice Constants: [2.55318317] Tmp Energy: -4.253114013590892 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.253114 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.55318317] Tmp Energy: -4.253114013590891 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.253114 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.55318318] Tmp Energy: -4.25311401359089 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5531831737607718, 3.3354645309725925] Optimization terminated successfully. Current function value: -4.253149 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [2.55547411 4.16185756] Tmp Energy: -4.253148851982759 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5531831737607718, 3.543931064158379] Optimization terminated successfully. Current function value: -4.253149 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.55547412 4.16185759] Tmp Energy: -4.2531488519827585 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5531831737607718, 3.752397597344167] Optimization terminated successfully. Current function value: -4.253149 Iterations: 68 Function evaluations: 143 Tmp Lattice Constants: [2.55547411 4.16185758] Tmp Energy: -4.25314885198276 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5531831737607718, 3.9608641305299535] Optimization terminated successfully. Current function value: -4.253149 Iterations: 65 Function evaluations: 141 Tmp Lattice Constants: [2.55547411 4.16185757] Tmp Energy: -4.253148851982759 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5531831737607718, 4.169330663715741] Optimization terminated successfully. Current function value: -4.253149 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [2.55547409 4.1618576 ] Tmp Energy: -4.253148851982759 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5531831737607718, 4.377797196901528] Optimization terminated successfully. Current function value: -4.253149 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [2.55547411 4.16185762] Tmp Energy: -4.2531488519827585 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5531831737607718, 4.586263730087315] Optimization terminated successfully. Current function value: -4.253149 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.5554741 4.16185757] Tmp Energy: -4.2531488519827585 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5531831737607718, 4.7947302632731015] Optimization terminated successfully. Current function value: -4.253149 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [2.5554741 4.1618576] Tmp Energy: -4.253148851982759 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5531831737607718, 5.003196796458888] Optimization terminated successfully. Current function value: -4.253149 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [2.55547411 4.16185762] Tmp Energy: -4.253148851982759 -------- Lattice Constants: [2.55547411 4.16185758] Energy: -4.25314885198276 Lattice Constants: 2.5554741090420765 4.161857578026355 [ { "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" 2.5554741090420765 "source-unit" "angstrom" } "c" { "source-value" 4.161857578026355 "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" 4.25314885198276 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.5554741090420765 "source-unit" "angstrom" } "c" { "source-value" 4.161857578026355 "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" } } ]