Element = Lattice = Model = Element: O 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: -0.441461 Iterations: 32 Function evaluations: 72 Tmp Lattice Constants: [2.1432946] Tmp Energy: -0.44146098037839704 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.441461 Iterations: 34 Function evaluations: 70 Tmp Lattice Constants: [2.14329456] Tmp Energy: -0.4414609803782328 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Tmp Lattice Constants: [2.5] 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: 32 Function evaluations: 95 Tmp Lattice Constants: [2.75] 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: 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: [2.1432945970445876, 2.7999883366524387] Optimization terminated successfully. Current function value: -0.502191 Iterations: 77 Function evaluations: 157 Tmp Lattice Constants: [2.29976553 3.17097353] Tmp Energy: -0.5021908662284992 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.1432945970445876, 2.974987607693216] Optimization terminated successfully. Current function value: -0.502191 Iterations: 78 Function evaluations: 158 Tmp Lattice Constants: [2.29976553 3.17097354] Tmp Energy: -0.5021908662284994 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.1432945970445876, 3.1499868787339937] Optimization terminated successfully. Current function value: -0.502191 Iterations: 90 Function evaluations: 173 Tmp Lattice Constants: [2.29976553 3.17097354] Tmp Energy: -0.5021908662284994 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.1432945970445876, 3.324986149774771] Optimization terminated successfully. Current function value: -0.502191 Iterations: 79 Function evaluations: 165 Tmp Lattice Constants: [2.29976553 3.17097353] Tmp Energy: -0.5021908662284995 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.1432945970445876, 3.4999854208155483] Optimization terminated successfully. Current function value: -0.542373 Iterations: 90 Function evaluations: 201 Tmp Lattice Constants: [2.05867118 3.99032363] Tmp Energy: -0.5423726627854377 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.1432945970445876, 3.674984691856326] Optimization terminated successfully. Current function value: -0.542373 Iterations: 81 Function evaluations: 188 Tmp Lattice Constants: [2.05867117 4.03837456] Tmp Energy: -0.5423726627854376 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.1432945970445876, 3.8499839628971033] Optimization terminated successfully. Current function value: -0.542373 Iterations: 85 Function evaluations: 194 Tmp Lattice Constants: [2.05867118 4.1615018 ] Tmp Energy: -0.5423726627854376 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.1432945970445876, 4.02498323393788] Optimization terminated successfully. Current function value: -0.542373 Iterations: 83 Function evaluations: 212 Tmp Lattice Constants: [2.05867117 4.22078935] Tmp Energy: -0.5423726627854373 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.1432945970445876, 4.199982504978657] Optimization terminated successfully. Current function value: -0.542373 Iterations: 89 Function evaluations: 203 Tmp Lattice Constants: [2.05867117 4.19632093] Tmp Energy: -0.5423726627854377 -------- Lattice Constants: [2.05867118 3.99032363] Energy: -0.5423726627854377 Lattice Constants: 2.058671175503749 3.9903236298975466 [ { "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" [ "O" "O" ] } "a" { "source-value" 2.058671175503749 "source-unit" "angstrom" } "c" { "source-value" 3.9903236298975466 "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" 0.5423726627854377 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "O" "O" ] } "a" { "source-value" 2.058671175503749 "source-unit" "angstrom" } "c" { "source-value" 3.9903236298975466 "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" } } ]