Element = Lattice = Model = Element: C Lattice: hcp Model: Tersoff_LAMMPS_Tersoff_PRB39_1989_CSi__MO_171585019474_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: -3.332581 Iterations: 31 Function evaluations: 65 Tmp Lattice Constants: [1.95407567] Tmp Energy: -3.33258134281 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.332581 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [1.95407567] Tmp Energy: -3.33258134281 -------- 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: [1.9540756702423094, 2.5527937658030404] Optimization terminated successfully. Current function value: -3.757585 Iterations: 74 Function evaluations: 161 Tmp Lattice Constants: [2.23763274 2.95060842] Tmp Energy: -3.75758476435 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [1.9540756702423094, 2.7123433761657303] Optimization terminated successfully. Current function value: -3.757585 Iterations: 79 Function evaluations: 165 Tmp Lattice Constants: [2.23763274 2.95060842] Tmp Energy: -3.75758476435 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [1.9540756702423094, 2.8718929865284206] Optimization terminated successfully. Current function value: -3.757585 Iterations: 74 Function evaluations: 162 Tmp Lattice Constants: [2.23763279 2.95060835] Tmp Energy: -3.75758476435 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [1.9540756702423094, 3.03144259689111] Optimization terminated successfully. Current function value: -3.434164 Iterations: 71 Function evaluations: 147 Tmp Lattice Constants: [1.90323136 3.30312451] Tmp Energy: -3.43416408486 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [1.9540756702423094, 3.1909922072538004] Optimization terminated successfully. Current function value: -3.434164 Iterations: 64 Function evaluations: 139 Tmp Lattice Constants: [1.90323135 3.3031245 ] Tmp Energy: -3.43416408486 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [1.9540756702423094, 3.3505418176164907] Optimization terminated successfully. Current function value: -3.434164 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [1.90323135 3.30312452] Tmp Energy: -3.43416408486 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [1.9540756702423094, 3.5100914279791806] Optimization terminated successfully. Current function value: -3.434164 Iterations: 76 Function evaluations: 159 Tmp Lattice Constants: [1.90323136 3.30312451] Tmp Energy: -3.43416408486 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [1.9540756702423094, 3.66964103834187] Optimization terminated successfully. Current function value: -3.434164 Iterations: 84 Function evaluations: 173 Tmp Lattice Constants: [1.90323135 3.30312452] Tmp Energy: -3.43416408486 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [1.9540756702423094, 3.8291906487045604] Optimization terminated successfully. Current function value: -3.434164 Iterations: 81 Function evaluations: 173 Tmp Lattice Constants: [1.90323135 3.30312452] Tmp Energy: -3.43416408486 -------- Lattice Constants: [2.23763274 2.95060842] Energy: -3.75758476435 Lattice Constants: 2.23763274449 2.95060841561 [ { "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" [ "C" "C" ] } "a" { "source-value" 2.237632744491227 "source-unit" "angstrom" } "c" { "source-value" 2.9506084156050254 "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" 3.7575847643519844 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "C" "C" ] } "a" { "source-value" 2.237632744491227 "source-unit" "angstrom" } "c" { "source-value" 2.9506084156050254 "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" } } ]