Element = Lattice = Model = Element: Fe Lattice: hcp Model: Sim_LAMMPS_MEAM_EtesamiAsadi_2018_Fe__SM_267016608755_000 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: -4.287060 Iterations: 35 Function evaluations: 79 Tmp Lattice Constants: [2.54994196] Tmp Energy: -4.287060266471128 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -4.287060 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.54994197] Tmp Energy: -4.287060266471186 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -4.287060 Iterations: 33 Function evaluations: 75 Tmp Lattice Constants: [2.54994196] Tmp Energy: -4.287060266471189 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -4.287060 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.549942] Tmp Energy: -4.287060266471062 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -4.287060 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.54994193] Tmp Energy: -4.287060266471235 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.549941934645175, 3.3312301939232265] Optimization terminated successfully. Current function value: -4.288647 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [2.5679294 4.10643208] Tmp Energy: -4.2886466207428855 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.549941934645175, 3.5394320810434277] Optimization terminated successfully. Current function value: -4.288647 Iterations: 69 Function evaluations: 153 Tmp Lattice Constants: [2.56792941 4.10643202] Tmp Energy: -4.2886466207428855 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.549941934645175, 3.7476339681636297] Optimization terminated successfully. Current function value: -4.288647 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.56792942 4.10643203] Tmp Energy: -4.288646620742885 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.549941934645175, 3.955835855283831] Optimization terminated successfully. Current function value: -4.288647 Iterations: 64 Function evaluations: 138 Tmp Lattice Constants: [2.56792941 4.10643206] Tmp Energy: -4.2886466207428855 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.549941934645175, 4.164037742404033] Optimization terminated successfully. Current function value: -4.288647 Iterations: 61 Function evaluations: 133 Tmp Lattice Constants: [2.5679294 4.10643207] Tmp Energy: -4.2886466207428855 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.549941934645175, 4.372239629524235] Optimization terminated successfully. Current function value: -4.288647 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [2.56792941 4.10643209] Tmp Energy: -4.2886466207428855 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.549941934645175, 4.580441516644437] Optimization terminated successfully. Current function value: -4.288647 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [2.5679294 4.10643211] Tmp Energy: -4.288646620742885 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.549941934645175, 4.788643403764637] Optimization terminated successfully. Current function value: -4.288647 Iterations: 75 Function evaluations: 161 Tmp Lattice Constants: [2.56792939 4.1064321 ] Tmp Energy: -4.2886466207428855 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.549941934645175, 4.996845290884839] Optimization terminated successfully. Current function value: -4.288647 Iterations: 68 Function evaluations: 144 Tmp Lattice Constants: [2.5679294 4.10643207] Tmp Energy: -4.288646620742885 -------- Lattice Constants: [2.5679294 4.10643208] Energy: -4.2886466207428855 Lattice Constants: 2.5679294023633905 4.106432080336171 [ { "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" 2.5679294023633905 "source-unit" "angstrom" } "c" { "source-value" 4.106432080336171 "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" 4.2886466207428855 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.5679294023633905 "source-unit" "angstrom" } "c" { "source-value" 4.106432080336171 "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" } } ]