Element = Lattice = Model = Element: Fe Lattice: hcp Model: Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Fe__MO_331285495617_001 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: -3.806489 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [ 2.5856609] Tmp Energy: -3.80648900499 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.806489 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [ 2.58566089] Tmp Energy: -3.80648900499 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.806489 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [ 2.5856609] Tmp Energy: -3.80648900499 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.806489 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [ 2.58566086] Tmp Energy: -3.80648900499 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.806489 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [ 2.58566088] Tmp Energy: -3.80648900499 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5856608763337112, 3.3778932239441013] Optimization terminated successfully. Current function value: -3.815421 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [ 2.5576514 4.32026289] Tmp Energy: -3.81542084555 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5856608763337112, 3.5890115504406075] Optimization terminated successfully. Current function value: -3.815421 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [ 2.55765141 4.32026297] Tmp Energy: -3.81542084555 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5856608763337112, 3.8001298769371141] Optimization terminated successfully. Current function value: -3.815421 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [ 2.55765139 4.32026293] Tmp Energy: -3.81542084555 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5856608763337112, 4.0112482034336203] Optimization terminated successfully. Current function value: -3.815421 Iterations: 74 Function evaluations: 153 Tmp Lattice Constants: [ 2.55765141 4.32026291] Tmp Energy: -3.81542084555 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5856608763337112, 4.2223665299301265] Optimization terminated successfully. Current function value: -3.815421 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [ 2.5576514 4.32026291] Tmp Energy: -3.81542084555 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5856608763337112, 4.4334848564266327] Optimization terminated successfully. Current function value: -3.815421 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [ 2.55765139 4.32026288] Tmp Energy: -3.81542084555 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5856608763337112, 4.6446031829231398] Optimization terminated successfully. Current function value: -3.815421 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [ 2.55765137 4.32026294] Tmp Energy: -3.81542084555 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5856608763337112, 4.8557215094196451] Optimization terminated successfully. Current function value: -3.815421 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [ 2.55765141 4.32026294] Tmp Energy: -3.81542084555 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5856608763337112, 5.0668398359161513] Optimization terminated successfully. Current function value: -3.815421 Iterations: 76 Function evaluations: 157 Tmp Lattice Constants: [ 2.55765139 4.32026293] Tmp Energy: -3.81542084555 -------- Lattice Constants: [ 2.55765139 4.32026293] Energy: -3.81542084555 Lattice Constants: 2.55765138888 4.32026292692 [ { "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" 2.5576513888760646 "source-unit" "angstrom" } "c" { "source-value" 4.3202629269173745 "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" 3.8154208455512348 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.5576513888760646 "source-unit" "angstrom" } "c" { "source-value" 4.3202629269173745 "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" } } ]