Element = Lattice = Model = Element: Fe Lattice: hcp Model: EAM_Dynamo_Ackland_Mendelev_FeP__MO_884343146310_004 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: -3.848928 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.58282313] Tmp Energy: -3.84892785508 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.848928 Iterations: 35 Function evaluations: 78 Tmp Lattice Constants: [2.58282317] Tmp Energy: -3.84892785508 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.848928 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.58282312] Tmp Energy: -3.84892785508 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.848928 Iterations: 34 Function evaluations: 77 Tmp Lattice Constants: [2.58282313] Tmp Energy: -3.84892785508 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.848928 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.58282312] Tmp Energy: -3.84892785508 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5828231337247414, 3.374186012523658] Optimization terminated successfully. Current function value: -3.860158 Iterations: 67 Function evaluations: 152 Tmp Lattice Constants: [2.53025109 4.36317895] Tmp Energy: -3.86015787748 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5828231337247414, 3.5850726383063862] Optimization terminated successfully. Current function value: -3.860158 Iterations: 77 Function evaluations: 166 Tmp Lattice Constants: [2.53025112 4.363179 ] Tmp Energy: -3.86015787748 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5828231337247414, 3.795959264089115] Optimization terminated successfully. Current function value: -3.860158 Iterations: 67 Function evaluations: 147 Tmp Lattice Constants: [2.5302511 4.36317913] Tmp Energy: -3.86015787748 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5828231337247414, 4.006845889871843] Optimization terminated successfully. Current function value: -3.860158 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [2.53025112 4.36317901] Tmp Energy: -3.86015787748 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5828231337247414, 4.217732515654572] Optimization terminated successfully. Current function value: -3.860158 Iterations: 65 Function evaluations: 145 Tmp Lattice Constants: [2.53025116 4.36317878] Tmp Energy: -3.86015787748 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5828231337247414, 4.428619141437301] Optimization terminated successfully. Current function value: -3.860158 Iterations: 64 Function evaluations: 143 Tmp Lattice Constants: [2.53025116 4.36317889] Tmp Energy: -3.86015787748 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5828231337247414, 4.6395057672200295] Optimization terminated successfully. Current function value: -3.860158 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.5302511 4.36317884] Tmp Energy: -3.86015787748 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5828231337247414, 4.850392393002758] Optimization terminated successfully. Current function value: -3.860158 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.53025111 4.36317888] Tmp Energy: -3.86015787748 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5828231337247414, 5.061279018785487] Optimization terminated successfully. Current function value: -3.860158 Iterations: 71 Function evaluations: 157 Tmp Lattice Constants: [2.53025111 4.36317883] Tmp Energy: -3.86015787748 -------- Lattice Constants: [2.53025112 4.363179 ] Energy: -3.86015787748 Lattice Constants: 2.53025111556 4.36317900109 [ { "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" 2.530251115563784 "source-unit" "angstrom" } "c" { "source-value" 4.363179001093209 "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" 3.8601578774787457 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.530251115563784 "source-unit" "angstrom" } "c" { "source-value" 4.363179001093209 "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" } } ]