Element = Lattice = Model = Element: Si Lattice: hcp Model: Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_003 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: -3.953783 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [2.72061542] Tmp Energy: -3.9537829852585 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.953783 Iterations: 35 Function evaluations: 72 Tmp Lattice Constants: [2.72061542] Tmp Energy: -3.953782985258499 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.953783 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.72061542] Tmp Energy: -3.9537829852585005 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.953783 Iterations: 32 Function evaluations: 70 Tmp Lattice Constants: [2.72061542] Tmp Energy: -3.9537829852584996 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.953783 Iterations: 34 Function evaluations: 75 Tmp Lattice Constants: [2.72061541] Tmp Energy: -3.9537829852585 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.720615418627858, 3.5541970997262404] Optimization terminated successfully. Current function value: -4.087147 Iterations: 73 Function evaluations: 159 Tmp Lattice Constants: [4.01762988 2.58991985] Tmp Energy: -4.087147484804567 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.720615418627858, 3.7763344184591303] Optimization terminated successfully. Current function value: -3.954588 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.71471827 4.46210861] Tmp Energy: -3.9545876092982266 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.720615418627858, 3.9984717371920206] Optimization terminated successfully. Current function value: -3.954588 Iterations: 73 Function evaluations: 146 Tmp Lattice Constants: [2.71471827 4.46210862] Tmp Energy: -3.954587609298225 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.720615418627858, 4.2206090559249105] Optimization terminated successfully. Current function value: -3.954588 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [2.71471827 4.46210862] Tmp Energy: -3.9545876092982253 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.720615418627858, 4.4427463746578] Optimization terminated successfully. Current function value: -3.954588 Iterations: 68 Function evaluations: 142 Tmp Lattice Constants: [2.71471827 4.46210861] Tmp Energy: -3.9545876092982257 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.720615418627858, 4.66488369339069] Optimization terminated successfully. Current function value: -3.954588 Iterations: 68 Function evaluations: 142 Tmp Lattice Constants: [2.71471827 4.46210863] Tmp Energy: -3.954587609298225 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.720615418627858, 4.887021012123581] Optimization terminated successfully. Current function value: -3.954588 Iterations: 75 Function evaluations: 163 Tmp Lattice Constants: [2.71471826 4.46210863] Tmp Energy: -3.954587609298225 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.720615418627858, 5.10915833085647] Optimization terminated successfully. Current function value: -3.954588 Iterations: 82 Function evaluations: 169 Tmp Lattice Constants: [2.71471827 4.4621086 ] Tmp Energy: -3.9545876092982257 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.720615418627858, 5.33129564958936] Optimization terminated successfully. Current function value: -3.360892 Iterations: 92 Function evaluations: 215 Tmp Lattice Constants: [2.60683522 6.18871588] Tmp Energy: -3.360892235239189 -------- Lattice Constants: [4.01762988 2.58991985] Energy: -4.087147484804567 Lattice Constants: 4.017629880164284 2.589919851070867 [ { "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" 4.017629880164284 "source-unit" "angstrom" } "c" { "source-value" 2.589919851070867 "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" 4.087147484804567 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Si" "Si" ] } "a" { "source-value" 4.017629880164284 "source-unit" "angstrom" } "c" { "source-value" 2.589919851070867 "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" } } ]