Element = Lattice = Model = Element: Ta Lattice: hcp Model: EAM_Dynamo_RaveloGermannGuerrero_2013Ta1_Ta__MO_816821594689_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: -7.961440 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [2.96316882] Tmp Energy: -7.961439596780994 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -7.961440 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [2.96316881] Tmp Energy: -7.961439596780981 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -7.961440 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.96316878] Tmp Energy: -7.961439596780982 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -7.961440 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.96316882] Tmp Energy: -7.961439596780981 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -7.961440 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.96316878] Tmp Energy: -7.961439596780982 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.9631688222289116, 3.871067539298469] Optimization terminated successfully. Current function value: -7.961768 Iterations: 77 Function evaluations: 166 Tmp Lattice Constants: [2.95563294 4.86244483] Tmp Energy: -7.961768258892474 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.9631688222289116, 4.113009260504623] Optimization terminated successfully. Current function value: -7.961768 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [2.95563297 4.86244475] Tmp Energy: -7.961768258892464 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.9631688222289116, 4.354950981710778] Optimization terminated successfully. Current function value: -7.961768 Iterations: 68 Function evaluations: 143 Tmp Lattice Constants: [2.95563294 4.86244473] Tmp Energy: -7.961768258892468 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.9631688222289116, 4.596892702916932] Optimization terminated successfully. Current function value: -7.961768 Iterations: 72 Function evaluations: 160 Tmp Lattice Constants: [2.95563296 4.86244485] Tmp Energy: -7.961768258892464 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.9631688222289116, 4.838834424123086] Optimization terminated successfully. Current function value: -7.961768 Iterations: 69 Function evaluations: 150 Tmp Lattice Constants: [2.95563293 4.86244483] Tmp Energy: -7.96176825889247 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.9631688222289116, 5.08077614532924] Optimization terminated successfully. Current function value: -7.961768 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [2.95563293 4.86244479] Tmp Energy: -7.961768258892466 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.9631688222289116, 5.322717866535395] Optimization terminated successfully. Current function value: -7.961768 Iterations: 68 Function evaluations: 144 Tmp Lattice Constants: [2.95563291 4.8624448 ] Tmp Energy: -7.96176825889246 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.9631688222289116, 5.564659587741549] Optimization terminated successfully. Current function value: -7.961768 Iterations: 68 Function evaluations: 151 Tmp Lattice Constants: [2.95563293 4.86244482] Tmp Energy: -7.961768258892463 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.9631688222289116, 5.8066013089477035] Optimization terminated successfully. Current function value: -7.961768 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [2.95563298 4.8624448 ] Tmp Energy: -7.961768258892463 -------- Lattice Constants: [2.95563294 4.86244483] Energy: -7.961768258892474 Lattice Constants: 2.9556329403449206 4.862444832042845 [ { "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" [ "Ta" "Ta" ] } "a" { "source-value" 2.9556329403449206 "source-unit" "angstrom" } "c" { "source-value" 4.862444832042845 "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" 7.961768258892474 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ta" "Ta" ] } "a" { "source-value" 2.9556329403449206 "source-unit" "angstrom" } "c" { "source-value" 4.862444832042845 "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" } } ]