Element = Lattice = Model = Element: Be Lattice: hcp Model: Sim_LAMMPS_ModifiedTersoff_ByggmastarHodilleFerro_2018_BeO__SM_305223021383_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: -3.616928 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.29294433] Tmp Energy: -3.61692779758479 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.616928 Iterations: 32 Function evaluations: 72 Tmp Lattice Constants: [2.29294431] Tmp Energy: -3.6169277975845784 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.616928 Iterations: 36 Function evaluations: 80 Tmp Lattice Constants: [2.29294425] Tmp Energy: -3.6169277975845278 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.616928 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [2.29294418] Tmp Energy: -3.6169277975844327 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Tmp Lattice Constants: [3.] 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: [2.29294432848692, 2.995489927147506] Optimization terminated successfully. Current function value: -3.623898 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [2.32882273 3.62762464] Tmp Energy: -3.6238981079341177 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.29294432848692, 3.182708047594225] Optimization terminated successfully. Current function value: -3.623898 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [2.32882273 3.62762463] Tmp Energy: -3.6238981079341173 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.29294432848692, 3.369926168040944] Optimization terminated successfully. Current function value: -3.623898 Iterations: 67 Function evaluations: 150 Tmp Lattice Constants: [2.32882274 3.62762464] Tmp Energy: -3.6238981079341177 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.29294432848692, 3.5571442884876627] Optimization terminated successfully. Current function value: -3.623898 Iterations: 66 Function evaluations: 144 Tmp Lattice Constants: [2.32882273 3.62762465] Tmp Energy: -3.6238981079341164 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.29294432848692, 3.744362408934382] Optimization terminated successfully. Current function value: -3.623898 Iterations: 66 Function evaluations: 142 Tmp Lattice Constants: [2.32882272 3.62762463] Tmp Energy: -3.6238981079341164 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.29294432848692, 3.9315805293811015] Optimization terminated successfully. Current function value: -3.623898 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [2.32882274 3.62762463] Tmp Energy: -3.6238981079341173 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.29294432848692, 4.118798649827821] Optimization terminated successfully. Current function value: -3.623898 Iterations: 71 Function evaluations: 146 Tmp Lattice Constants: [2.32882273 3.62762465] Tmp Energy: -3.6238981079341173 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.29294432848692, 4.306016770274539] Optimization terminated successfully. Current function value: -3.623898 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [2.32882273 3.62762467] Tmp Energy: -3.623898107934117 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.29294432848692, 4.493234890721259] Optimization terminated successfully. Current function value: -3.623898 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.32882271 3.62762465] Tmp Energy: -3.6238981079341164 -------- Lattice Constants: [2.32882273 3.62762464] Energy: -3.6238981079341177 Lattice Constants: 2.3288227283547274 3.627624637313657 [ { "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" [ "Be" "Be" ] } "a" { "source-value" 2.3288227283547274 "source-unit" "angstrom" } "c" { "source-value" 3.627624637313657 "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" 3.6238981079341177 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Be" "Be" ] } "a" { "source-value" 2.3288227283547274 "source-unit" "angstrom" } "c" { "source-value" 3.627624637313657 "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" } } ]