Element = Lattice = Model = Element: Fe Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_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: -9.862757 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.56758095] Tmp Energy: -9.862756528540023 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -9.862757 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.56758095] Tmp Energy: -9.862756528540025 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -9.862757 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.56758096] Tmp Energy: -9.86275652854004 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -9.862757 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.56758095] Tmp Energy: -9.862756528540029 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -9.862757 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.56758095] Tmp Energy: -9.862756528540032 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5675809570238926, 3.3542737162642355] Optimization terminated successfully. Current function value: -9.862757 Iterations: 73 Function evaluations: 160 Tmp Lattice Constants: [2.56756391 4.1928979 ] Tmp Energy: -9.862756545530267 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5675809570238926, 3.56391582353075] Optimization terminated successfully. Current function value: -9.862757 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.5675639 4.19289793] Tmp Energy: -9.862756545530285 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5675809570238926, 3.773557930797265] Optimization terminated successfully. Current function value: -9.862757 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [2.56756392 4.19289795] Tmp Energy: -9.862756545530264 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5675809570238926, 3.9832000380637793] Optimization terminated successfully. Current function value: -9.862757 Iterations: 69 Function evaluations: 152 Tmp Lattice Constants: [2.56756391 4.19289796] Tmp Energy: -9.86275654553028 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5675809570238926, 4.192842145330294] Optimization terminated successfully. Current function value: -9.862757 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [2.5675639 4.19289792] Tmp Energy: -9.862756545530289 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5675809570238926, 4.4024842525968095] Optimization terminated successfully. Current function value: -9.862757 Iterations: 81 Function evaluations: 165 Tmp Lattice Constants: [2.5675639 4.19289792] Tmp Energy: -9.862756545530281 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5675809570238926, 4.612126359863324] Optimization terminated successfully. Current function value: -9.862757 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.56756387 4.19289797] Tmp Energy: -9.862756545530262 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5675809570238926, 4.8217684671298375] Optimization terminated successfully. Current function value: -9.862757 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [2.56756389 4.19289795] Tmp Energy: -9.862756545530292 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5675809570238926, 5.031410574396353] Optimization terminated successfully. Current function value: -9.862757 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [2.5675639 4.19289795] Tmp Energy: -9.862756545530265 -------- Lattice Constants: [2.56756389 4.19289795] Energy: -9.862756545530292 Lattice Constants: 2.5675638942798944 4.192897945145478 [ { "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" 2.5675638942798944 "source-unit" "angstrom" } "c" { "source-value" 4.192897945145478 "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" 9.862756545530292 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.5675638942798944 "source-unit" "angstrom" } "c" { "source-value" 4.192897945145478 "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" } } ]