Element = Lattice = Model = Element: Ge Lattice: hcp Model: Tersoff_LAMMPS_Tersoff_1989_SiGe__MO_350526375143_002 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: -3.315839 Iterations: 38 Function evaluations: 79 Tmp Lattice Constants: [2.84510991] Tmp Energy: -3.315839308817835 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.315839 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.84510991] Tmp Energy: -3.3158393088178366 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.315839 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.84510992] Tmp Energy: -3.3158393088178304 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.315839 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.84510992] Tmp Energy: -3.3158393088178384 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.315839 Iterations: 34 Function evaluations: 72 Tmp Lattice Constants: [2.84510992] Tmp Energy: -3.315839308817834 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8451099194586287, 3.716836034562445] Optimization terminated successfully. Current function value: -3.527348 Iterations: 81 Function evaluations: 174 Tmp Lattice Constants: [3.7323078 3.09887867] Tmp Energy: -3.527348451209739 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8451099194586287, 3.9491382867225977] Optimization terminated successfully. Current function value: -3.527348 Iterations: 84 Function evaluations: 177 Tmp Lattice Constants: [3.73230789 3.09887868] Tmp Energy: -3.527348451209773 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8451099194586287, 4.181440538882751] Optimization terminated successfully. Current function value: -3.315839 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [2.84509581 4.64609107] Tmp Energy: -3.3158393131745907 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8451099194586287, 4.413742791042903] Optimization terminated successfully. Current function value: -3.315839 Iterations: 63 Function evaluations: 135 Tmp Lattice Constants: [2.84509577 4.64609126] Tmp Energy: -3.315839313174546 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8451099194586287, 4.646045043203056] Optimization terminated successfully. Current function value: -3.315839 Iterations: 71 Function evaluations: 144 Tmp Lattice Constants: [2.84509582 4.64609105] Tmp Energy: -3.315839313174589 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8451099194586287, 4.878347295363209] Optimization terminated successfully. Current function value: -3.315839 Iterations: 70 Function evaluations: 147 Tmp Lattice Constants: [2.84509585 4.64609104] Tmp Energy: -3.3158393131745614 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8451099194586287, 5.110649547523362] Optimization terminated successfully. Current function value: -3.315839 Iterations: 77 Function evaluations: 161 Tmp Lattice Constants: [2.8450958 4.64609115] Tmp Energy: -3.315839313174584 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8451099194586287, 5.342951799683514] Optimization terminated successfully. Current function value: -3.315839 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [2.8450958 4.64609108] Tmp Energy: -3.3158393131745774 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8451099194586287, 5.575254051843667] Optimization terminated successfully. Current function value: -2.657121 Iterations: 85 Function evaluations: 202 Tmp Lattice Constants: [2.76699719 6.03617621] Tmp Energy: -2.6571212039789427 -------- Lattice Constants: [3.73230789 3.09887868] Energy: -3.527348451209773 Lattice Constants: 3.732307888817382 3.0988786814639564 [ { "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" [ "Ge" "Ge" ] } "a" { "source-value" 3.732307888817382 "source-unit" "angstrom" } "c" { "source-value" 3.0988786814639564 "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" 3.527348451209773 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ge" "Ge" ] } "a" { "source-value" 3.732307888817382 "source-unit" "angstrom" } "c" { "source-value" 3.0988786814639564 "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" } } ]