Element = Lattice = Model = Element: Fe Lattice: hcp Model: Sim_LAMMPS_MEAM_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__SM_656517352485_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: -4.278513 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.54098635] Tmp Energy: -4.278512814473929 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.278513 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.54098631] Tmp Energy: -4.278512814473921 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.278513 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.54098633] Tmp Energy: -4.278512814473937 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.278513 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.54098632] Tmp Energy: -4.278512814473939 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.278513 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.54098633] Tmp Energy: -4.2785128144739355 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5409863159060464, 3.319530622594281] Optimization terminated successfully. Current function value: -4.278572 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [2.54421482 4.13892053] Tmp Energy: -4.2785720149941815 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5409863159060464, 3.5270012865064233] Optimization terminated successfully. Current function value: -4.278572 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.54421482 4.1389205 ] Tmp Energy: -4.278572014994181 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5409863159060464, 3.734471950418566] Optimization terminated successfully. Current function value: -4.278572 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [2.54421481 4.13892055] Tmp Energy: -4.278572014994182 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5409863159060464, 3.941942614330708] Optimization terminated successfully. Current function value: -4.278572 Iterations: 66 Function evaluations: 141 Tmp Lattice Constants: [2.54421483 4.13892052] Tmp Energy: -4.278572014994183 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5409863159060464, 4.149413278242851] Optimization terminated successfully. Current function value: -4.278572 Iterations: 64 Function evaluations: 137 Tmp Lattice Constants: [2.54421483 4.13892048] Tmp Energy: -4.2785720149941815 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5409863159060464, 4.356883942154994] Optimization terminated successfully. Current function value: -4.278572 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [2.54421481 4.13892051] Tmp Energy: -4.27857201499418 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5409863159060464, 4.564354606067137] Optimization terminated successfully. Current function value: -4.278572 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [2.54421482 4.13892059] Tmp Energy: -4.27857201499418 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5409863159060464, 4.771825269979279] Optimization terminated successfully. Current function value: -4.278572 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [2.54421483 4.13892053] Tmp Energy: -4.2785720149941815 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5409863159060464, 4.979295933891421] Optimization terminated successfully. Current function value: -4.278572 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.54421483 4.1389205 ] Tmp Energy: -4.278572014994182 -------- Lattice Constants: [2.54421483 4.13892052] Energy: -4.278572014994183 Lattice Constants: 2.544214829562902 4.138920515835011 [ { "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" 2.544214829562902 "source-unit" "angstrom" } "c" { "source-value" 4.138920515835011 "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" 4.278572014994183 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.544214829562902 "source-unit" "angstrom" } "c" { "source-value" 4.138920515835011 "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" } } ]