Element = Lattice = Model = Element: Ge Lattice: hcp Model: Tersoff_LAMMPS_Tersoff_PRB39_1989_GeSi__MO_350526375143_001 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: -3.177486 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.83751137] Tmp Energy: -3.17748618607 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.177486 Iterations: 37 Function evaluations: 76 Tmp Lattice Constants: [2.83751137] Tmp Energy: -3.17748618607 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.177486 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.83751137] Tmp Energy: -3.17748618607 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.177486 Iterations: 32 Function evaluations: 67 Tmp Lattice Constants: [2.83751137] Tmp Energy: -3.17748618607 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.177486 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.83751137] Tmp Energy: -3.17748618607 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8375113740563407, 3.7069093364168584] Optimization terminated successfully. Current function value: -2.657890 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [3.31268182 3.62042829] Tmp Energy: -2.65789013013 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8375113740563407, 3.9385911699429115] Optimization terminated successfully. Current function value: -3.300755 Iterations: 79 Function evaluations: 166 Tmp Lattice Constants: [2.80098928 4.9798316 ] Tmp Energy: -3.30075544695 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8375113740563407, 4.1702730034689655] Optimization terminated successfully. Current function value: -3.300755 Iterations: 77 Function evaluations: 167 Tmp Lattice Constants: [2.80098928 4.97983178] Tmp Energy: -3.30075544695 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8375113740563407, 4.401954836995019] Optimization terminated successfully. Current function value: -3.300755 Iterations: 72 Function evaluations: 156 Tmp Lattice Constants: [2.80098926 4.97983186] Tmp Energy: -3.30075544695 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8375113740563407, 4.6336366705210725] Optimization terminated successfully. Current function value: -3.300755 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [2.80098926 4.97983166] Tmp Energy: -3.30075544695 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8375113740563407, 4.865318504047126] Optimization terminated successfully. Current function value: -3.300755 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [2.80098926 4.9798316 ] Tmp Energy: -3.30075544695 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8375113740563407, 5.0970003375731805] Optimization terminated successfully. Current function value: -3.300755 Iterations: 71 Function evaluations: 149 Tmp Lattice Constants: [2.80098926 4.9798317 ] Tmp Energy: -3.30075544695 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8375113740563407, 5.328682171099233] Optimization terminated successfully. Current function value: -3.300755 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [2.80098927 4.97983173] Tmp Energy: -3.30075544695 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8375113740563407, 5.560364004625287] Optimization terminated successfully. Current function value: -3.300755 Iterations: 77 Function evaluations: 165 Tmp Lattice Constants: [2.80098928 4.97983171] Tmp Energy: -3.30075544695 -------- Lattice Constants: [2.80098927 4.97983173] Energy: -3.30075544695 Lattice Constants: 2.80098927122 4.97983172532 [ { "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" 2.800989271217842 "source-unit" "angstrom" } "c" { "source-value" 4.979831725322371 "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" 3.300755446950094 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ge" "Ge" ] } "a" { "source-value" 2.800989271217842 "source-unit" "angstrom" } "c" { "source-value" 4.979831725322371 "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" } } ]