Element = Lattice = Model = Element: Cr Lattice: hcp Model: Sim_LAMMPS_EAMCD_StukowskiSadighErhart_2009_FeCr__SM_775564499513_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: -3.805283 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.65872225] Tmp Energy: -3.8052828666293097 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.805283 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.65872225] Tmp Energy: -3.8052828666293093 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.805283 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.65872225] Tmp Energy: -3.8052828666293093 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.805283 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.65872225] Tmp Energy: -3.8052828666293097 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.805283 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [2.65872224] Tmp Energy: -3.8052828666293093 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.658722245693208, 3.473340197191984] Optimization terminated successfully. Current function value: -3.805283 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [2.65872225 4.34167526] Tmp Energy: -3.80528286662931 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.658722245693208, 3.6904239595164827] Optimization terminated successfully. Current function value: -3.805283 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [2.65872225 4.34167526] Tmp Energy: -3.80528286662931 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.658722245693208, 3.907507721840982] Optimization terminated successfully. Current function value: -3.805283 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [2.65872225 4.34167525] Tmp Energy: -3.80528286662931 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.658722245693208, 4.124591484165481] Optimization terminated successfully. Current function value: -3.805283 Iterations: 69 Function evaluations: 144 Tmp Lattice Constants: [2.65872225 4.34167521] Tmp Energy: -3.805282866629309 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.658722245693208, 4.34167524648998] Optimization terminated successfully. Current function value: -3.805283 Iterations: 61 Function evaluations: 133 Tmp Lattice Constants: [2.65872225 4.34167527] Tmp Energy: -3.8052828666293093 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.658722245693208, 4.558759008814479] Optimization terminated successfully. Current function value: -3.805283 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.65872225 4.34167525] Tmp Energy: -3.8052828666293097 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.658722245693208, 4.775842771138978] Optimization terminated successfully. Current function value: -3.805283 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [2.65872224 4.34167524] Tmp Energy: -3.80528286662931 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.658722245693208, 4.992926533463477] Optimization terminated successfully. Current function value: -3.805283 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.65872225 4.34167525] Tmp Energy: -3.8052828666293097 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.658722245693208, 5.210010295787976] Optimization terminated successfully. Current function value: -3.805283 Iterations: 77 Function evaluations: 161 Tmp Lattice Constants: [2.65872224 4.34167524] Tmp Energy: -3.8052828666293097 -------- Lattice Constants: [2.65872225 4.34167526] Energy: -3.80528286662931 Lattice Constants: 2.6587222455160626 4.341675257722471 [ { "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" [ "Cr" "Cr" ] } "a" { "source-value" 2.6587222455160626 "source-unit" "angstrom" } "c" { "source-value" 4.341675257722471 "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" 3.80528286662931 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cr" "Cr" ] } "a" { "source-value" 2.6587222455160626 "source-unit" "angstrom" } "c" { "source-value" 4.341675257722471 "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" } } ]