Element = Lattice = Model = Element: Fe Lattice: hcp Model: EAM_MagneticCubic_DudarevDerlet_2005_Fe__MO_135034229282_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: -4.229628 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [2.55132374] Tmp Energy: -4.2296284579249095 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.229628 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.55132375] Tmp Energy: -4.229628457924907 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.229628 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.55132376] Tmp Energy: -4.229628457924904 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.229628 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.55132375] Tmp Energy: -4.229628457924907 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.229628 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [2.55132372] Tmp Energy: -4.229628457924907 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5513237358070913, 3.333035371401989] Optimization terminated successfully. Current function value: -4.229628 Iterations: 65 Function evaluations: 142 Tmp Lattice Constants: [2.55132373 4.16629418] Tmp Energy: -4.229628457924908 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5513237358070913, 3.541350082114613] Optimization terminated successfully. Current function value: -4.229628 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [2.55132373 4.16629422] Tmp Energy: -4.229628457924909 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5513237358070913, 3.7496647928272373] Optimization terminated successfully. Current function value: -4.229628 Iterations: 73 Function evaluations: 151 Tmp Lattice Constants: [2.55132372 4.16629417] Tmp Energy: -4.229628457924907 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5513237358070913, 3.9579795035398613] Optimization terminated successfully. Current function value: -4.229628 Iterations: 65 Function evaluations: 141 Tmp Lattice Constants: [2.55132372 4.16629421] Tmp Energy: -4.229628457924909 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5513237358070913, 4.166294214252486] Optimization terminated successfully. Current function value: -4.229628 Iterations: 60 Function evaluations: 135 Tmp Lattice Constants: [2.55132373 4.16629422] Tmp Energy: -4.229628457924909 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5513237358070913, 4.37460892496511] Optimization terminated successfully. Current function value: -4.229628 Iterations: 68 Function evaluations: 150 Tmp Lattice Constants: [2.55132375 4.16629413] Tmp Energy: -4.229628457924905 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5513237358070913, 4.5829236356777345] Optimization terminated successfully. Current function value: -4.229628 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [2.55132373 4.16629418] Tmp Energy: -4.229628457924909 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5513237358070913, 4.791238346390358] Optimization terminated successfully. Current function value: -4.229628 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [2.55132374 4.16629423] Tmp Energy: -4.229628457924906 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5513237358070913, 4.9995530571029825] Optimization terminated successfully. Current function value: -4.229628 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [2.55132374 4.16629419] Tmp Energy: -4.229628457924907 -------- Lattice Constants: [2.55132373 4.16629422] Energy: -4.229628457924909 Lattice Constants: 2.551323733134591 4.166294221895814 [ { "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" 2.551323733134591 "source-unit" "angstrom" } "c" { "source-value" 4.166294221895814 "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" 4.229628457924909 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.551323733134591 "source-unit" "angstrom" } "c" { "source-value" 4.166294221895814 "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" } } ] Potential info: a magnetic interatomic potential for alpha iron Atomic number: 26