Element = Lattice = Model = Element: Fe Lattice: hcp Model: EAM_Magnetic2GQuintic_ChiesaDerletDudarev_2011_Fe__MO_140444321607_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: -13.752304 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.58981045] Tmp Energy: -13.752303513346765 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -13.752304 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.58981047] Tmp Energy: -13.752303513346758 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -13.752304 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.58981045] Tmp Energy: -13.75230351334677 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -13.752304 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.58981046] Tmp Energy: -13.752303513346762 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -13.752304 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.58981045] Tmp Energy: -13.752303513346764 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.589810445671901, 3.3833141986272284] Optimization terminated successfully. Current function value: -13.752304 Iterations: 71 Function evaluations: 158 Tmp Lattice Constants: [2.58981051 4.22914272] Tmp Energy: -13.752303513346758 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.589810445671901, 3.59477133604143] Optimization terminated successfully. Current function value: -13.752304 Iterations: 64 Function evaluations: 145 Tmp Lattice Constants: [2.58981052 4.22914274] Tmp Energy: -13.75230351334675 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.589810445671901, 3.8062284734556315] Optimization terminated successfully. Current function value: -13.752304 Iterations: 74 Function evaluations: 152 Tmp Lattice Constants: [2.58981041 4.22914284] Tmp Energy: -13.752303513346751 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.589810445671901, 4.017685610869833] Optimization terminated successfully. Current function value: -13.752304 Iterations: 64 Function evaluations: 142 Tmp Lattice Constants: [2.58981043 4.22914294] Tmp Energy: -13.752303513346751 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.589810445671901, 4.229142748284035] Optimization terminated successfully. Current function value: -13.752304 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [2.58981045 4.22914275] Tmp Energy: -13.75230351334676 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.589810445671901, 4.440599885698237] Optimization terminated successfully. Current function value: -13.752304 Iterations: 70 Function evaluations: 153 Tmp Lattice Constants: [2.58981048 4.22914269] Tmp Energy: -13.752303513346753 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.589810445671901, 4.652057023112439] Optimization terminated successfully. Current function value: -13.752304 Iterations: 69 Function evaluations: 153 Tmp Lattice Constants: [2.58981048 4.22914269] Tmp Energy: -13.752303513346762 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.589810445671901, 4.86351416052664] Optimization terminated successfully. Current function value: -13.752304 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [2.58981047 4.22914267] Tmp Energy: -13.752303513346753 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.589810445671901, 5.074971297940842] Optimization terminated successfully. Current function value: -13.752304 Iterations: 68 Function evaluations: 154 Tmp Lattice Constants: [2.58981048 4.22914275] Tmp Energy: -13.752303513346767 -------- Lattice Constants: [2.58981048 4.22914275] Energy: -13.752303513346767 Lattice Constants: 2.5898104768382044 4.2291427538070385 [ { "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" 2.5898104768382044 "source-unit" "angstrom" } "c" { "source-value" 4.2291427538070385 "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" 13.752303513346767 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Fe" "Fe" ] } "a" { "source-value" 2.5898104768382044 "source-unit" "angstrom" } "c" { "source-value" 4.2291427538070385 "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: proved magnetic potential with 5th order knot functions