Element = Lattice = Model = Element: Si Lattice: hcp Model: Tersoff_LAMMPS_Tersoff_PRB38_1988_Si__MO_186459956893_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: -3.815841 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [2.74629975] Tmp Energy: -3.8158409859 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.815841 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.74629975] Tmp Energy: -3.8158409859 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.815841 Iterations: 33 Function evaluations: 69 Tmp Lattice Constants: [2.74629975] Tmp Energy: -3.8158409859 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.815841 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [2.74629975] Tmp Energy: -3.8158409859 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.815841 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.74629975] Tmp Energy: -3.8158409859 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.7462997481226936, 3.5877509672717673] Optimization terminated successfully. Current function value: -3.668515 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [3.21662724 3.43367092] Tmp Energy: -3.66851530602 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.7462997481226936, 3.8119854027262523] Optimization terminated successfully. Current function value: -3.668515 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [3.21662718 3.43367105] Tmp Energy: -3.66851530602 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.7462997481226936, 4.036219838180738] Optimization terminated successfully. Current function value: -3.983068 Iterations: 74 Function evaluations: 160 Tmp Lattice Constants: [2.69581791 4.82938028] Tmp Energy: -3.98306795704 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.7462997481226936, 4.260454273635223] Optimization terminated successfully. Current function value: -3.983068 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [2.69581797 4.8293803 ] Tmp Energy: -3.98306795704 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.7462997481226936, 4.484688709089709] Optimization terminated successfully. Current function value: -3.983068 Iterations: 74 Function evaluations: 152 Tmp Lattice Constants: [2.69581794 4.82938019] Tmp Energy: -3.98306795704 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.7462997481226936, 4.708923144544195] Optimization terminated successfully. Current function value: -3.983068 Iterations: 64 Function evaluations: 144 Tmp Lattice Constants: [2.69581796 4.82938039] Tmp Energy: -3.98306795704 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.7462997481226936, 4.933157579998681] Optimization terminated successfully. Current function value: -3.983068 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [2.69581794 4.82938025] Tmp Energy: -3.98306795704 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.7462997481226936, 5.157392015453165] Optimization terminated successfully. Current function value: -3.983068 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [2.69581796 4.82938019] Tmp Energy: -3.98306795704 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.7462997481226936, 5.381626450907651] Optimization terminated successfully. Current function value: -3.983068 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [2.6958179 4.82938024] Tmp Energy: -3.98306795704 -------- Lattice Constants: [2.69581794 4.82938025] Energy: -3.98306795704 Lattice Constants: 2.69581793919 4.82938024711 [ { "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" [ "Si" "Si" ] } "a" { "source-value" 2.6958179391904706 "source-unit" "angstrom" } "c" { "source-value" 4.829380247105467 "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" 3.983067957044253 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Si" "Si" ] } "a" { "source-value" 2.6958179391904706 "source-unit" "angstrom" } "c" { "source-value" 4.829380247105467 "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" } } ]