Element = Lattice = Model = Element: C Lattice: hcp Model: EAM_Dynamo_HepburnAckland_2008_FeC__MO_143977152728_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: -0.562965 Iterations: 35 Function evaluations: 71 Tmp Lattice Constants: [2.30546521] Tmp Energy: -0.5629647895952301 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.562965 Iterations: 34 Function evaluations: 70 Tmp Lattice Constants: [2.30546521] Tmp Energy: -0.5629647895952312 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: 0.000000 Iterations: 37 Function evaluations: 106 Tmp Lattice Constants: [3.875] Tmp Energy: 0.0 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: 0.000000 Iterations: 36 Function evaluations: 104 Tmp Lattice Constants: [3.7125] Tmp Energy: 0.0 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: 0.000000 Iterations: 35 Function evaluations: 101 Tmp Lattice Constants: [3.75] Tmp Energy: 0.0 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.3054652082733806, 3.011847136004869] Optimization terminated successfully. Current function value: -1.650873 Iterations: 81 Function evaluations: 173 Tmp Lattice Constants: [3.08133335 2.89582621] Tmp Energy: -1.65087296035401 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.3054652082733806, 3.2000875820051733] Optimization terminated successfully. Current function value: -1.650873 Iterations: 83 Function evaluations: 174 Tmp Lattice Constants: [3.08133337 2.89582619] Tmp Energy: -1.6508729603540098 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.3054652082733806, 3.388328028005478] Optimization terminated successfully. Current function value: -1.650873 Iterations: 86 Function evaluations: 172 Tmp Lattice Constants: [3.08133339 2.89582617] Tmp Energy: -1.6508729603540095 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.3054652082733806, 3.5765684740057817] Optimization terminated successfully. Current function value: -1.650873 Iterations: 139 Function evaluations: 274 Tmp Lattice Constants: [3.08133338 2.89582618] Tmp Energy: -1.6508729603540093 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.3054652082733806, 3.7648089200060864] Optimization terminated successfully. Current function value: -1.751401 Iterations: 124 Function evaluations: 265 Tmp Lattice Constants: [2.29373437 6.48736621] Tmp Energy: -1.75140078441552 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.3054652082733806, 3.953049366006391] Optimization terminated successfully. Current function value: -1.751401 Iterations: 99 Function evaluations: 223 Tmp Lattice Constants: [2.29373437 6.61022789] Tmp Energy: -1.7514007844155202 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.3054652082733806, 4.141289812006695] Optimization terminated successfully. Current function value: -1.751401 Iterations: 97 Function evaluations: 217 Tmp Lattice Constants: [2.29373437 6.74996888] Tmp Energy: -1.7514007844155197 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.3054652082733806, 4.329530258006999] Optimization terminated successfully. Current function value: -1.751401 Iterations: 100 Function evaluations: 226 Tmp Lattice Constants: [2.29373437 6.67942722] Tmp Energy: -1.7514007844155197 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.3054652082733806, 4.517770704007304] Optimization terminated successfully. Current function value: -1.751401 Iterations: 96 Function evaluations: 220 Tmp Lattice Constants: [2.29373437 6.71836026] Tmp Energy: -1.7514007844155193 -------- Lattice Constants: [2.29373437 6.61022789] Energy: -1.7514007844155202 Lattice Constants: 2.2937343680145794 6.610227892728178 [ { "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" [ "C" "C" ] } "a" { "source-value" 2.2937343680145794 "source-unit" "angstrom" } "c" { "source-value" 6.610227892728178 "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" 1.7514007844155202 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "C" "C" ] } "a" { "source-value" 2.2937343680145794 "source-unit" "angstrom" } "c" { "source-value" 6.610227892728178 "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" } } ]