Element = Lattice = Model = Element: Fe Lattice: hcp Model: model_Fe_PF_DudarevDerlet__MO_135034229282_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: -4.160814 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [ 2.57704883] Tmp Energy: -4.16081368968 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.160814 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [ 2.57704884] Tmp Energy: -4.16081368968 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.160814 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [ 2.57704884] Tmp Energy: -4.16081368968 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.160814 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [ 2.57704884] Tmp Energy: -4.16081368968 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.160814 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [ 2.57704884] Tmp Energy: -4.16081368968 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5770488362759352, 3.3666425019249218] Optimization terminated successfully. Current function value: -4.170141 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [ 2.54176543 4.32449723] Tmp Energy: -4.17014139218 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5770488362759352, 3.5770576582952294] Optimization terminated successfully. Current function value: -4.170141 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [ 2.54176545 4.32449724] Tmp Energy: -4.17014139218 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5770488362759352, 3.787472814665537] Optimization terminated successfully. Current function value: -4.170141 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [ 2.54176546 4.32449728] Tmp Energy: -4.17014139218 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5770488362759352, 3.9978879710358446] Optimization terminated successfully. Current function value: -4.170141 Iterations: 68 Function evaluations: 141 Tmp Lattice Constants: [ 2.54176543 4.32449725] Tmp Energy: -4.17014139218 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5770488362759352, 4.2083031274061522] Optimization terminated successfully. Current function value: -4.170141 Iterations: 64 Function evaluations: 139 Tmp Lattice Constants: [ 2.54176541 4.32449722] Tmp Energy: -4.17014139218 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5770488362759352, 4.4187182837764603] Optimization terminated successfully. Current function value: -4.170141 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [ 2.54176543 4.32449726] Tmp Energy: -4.17014139218 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5770488362759352, 4.6291334401467674] Optimization terminated successfully. Current function value: -4.170141 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [ 2.54176543 4.32449721] Tmp Energy: -4.17014139218 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5770488362759352, 4.8395485965170746] Optimization terminated successfully. Current function value: -4.170141 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [ 2.54176544 4.32449721] Tmp Energy: -4.17014139218 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5770488362759352, 5.0499637528873826] Optimization terminated successfully. Current function value: -4.170141 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [ 2.54176543 4.32449722] Tmp Energy: -4.17014139218 -------- Lattice Constants: [ 2.54176544 4.32449721] Energy: -4.17014139218 Lattice Constants: 2.54176543845 4.32449721191 [ { "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" 2.5417654384528756 "source-unit" "angstrom" } "c" { "source-value" 4.3244972119088887 "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" 4.1701413921844441 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.5417654384528756 "source-unit" "angstrom" } "c" { "source-value" 4.3244972119088887 "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" } } ] Using a magnetic interatomic potential for alpha iron atomic number is: 26.000000000000000