Element = Lattice = Model = Element: Fe Lattice: hcp Model: EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 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: -3.896377 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.5841419] Tmp Energy: -3.8963768762922406 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.896377 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.58414193] Tmp Energy: -3.8963768762922144 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.896377 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.58414185] Tmp Energy: -3.8963768762922033 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.896377 Iterations: 33 Function evaluations: 73 Tmp Lattice Constants: [2.58414188] Tmp Energy: -3.8963768762922153 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.896377 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.58414189] Tmp Energy: -3.896376876292226 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.5841418981552136, 3.3759088391613057] Optimization terminated successfully. Current function value: -3.896812 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [2.60544823 4.16754821] Tmp Energy: -3.896812315549219 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.5841418981552136, 3.586903141608887] Optimization terminated successfully. Current function value: -3.896812 Iterations: 69 Function evaluations: 152 Tmp Lattice Constants: [2.60544825 4.16754815] Tmp Energy: -3.896812315549214 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.5841418981552136, 3.797897444056469] Optimization terminated successfully. Current function value: -3.896812 Iterations: 60 Function evaluations: 140 Tmp Lattice Constants: [2.60544801 4.16754849] Tmp Energy: -3.896812315549187 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.5841418981552136, 4.00889174650405] Optimization terminated successfully. Current function value: -3.896812 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [2.60544821 4.16754831] Tmp Energy: -3.8968123155492265 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.5841418981552136, 4.219886048951632] Optimization terminated successfully. Current function value: -3.896812 Iterations: 63 Function evaluations: 139 Tmp Lattice Constants: [2.6054482 4.16754838] Tmp Energy: -3.896812315549217 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.5841418981552136, 4.430880351399214] Optimization terminated successfully. Current function value: -3.896812 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.60544817 4.16754834] Tmp Energy: -3.896812315549207 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.5841418981552136, 4.641874653846796] Optimization terminated successfully. Current function value: -3.896812 Iterations: 68 Function evaluations: 144 Tmp Lattice Constants: [2.60544812 4.16754831] Tmp Energy: -3.8968123155492056 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.5841418981552136, 4.852868956294376] Optimization terminated successfully. Current function value: -3.896812 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [2.60544808 4.16754861] Tmp Energy: -3.896812315549199 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.5841418981552136, 5.063863258741958] Optimization terminated successfully. Current function value: -3.896812 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [2.60544816 4.1675483 ] Tmp Energy: -3.8968123155492207 -------- Lattice Constants: [2.60544821 4.16754831] Energy: -3.8968123155492265 Lattice Constants: 2.6054482062375186 4.1675483088361425 [ { "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" 2.6054482062375186 "source-unit" "angstrom" } "c" { "source-value" 4.1675483088361425 "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" 3.8968123155492265 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.6054482062375186 "source-unit" "angstrom" } "c" { "source-value" 4.1675483088361425 "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" } } ]