Element = Lattice = Model = Element: Si Lattice: hcp Model: SW_StillingerWeber_1985_Si__MO_405512056662_005 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: -3.940133 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [2.9320762] Tmp Energy: -3.940132736214547 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -3.940133 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [2.9320762] Tmp Energy: -3.9401327362145455 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -3.940133 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.93207619] Tmp Energy: -3.940132736214546 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -3.940133 Iterations: 32 Function evaluations: 72 Tmp Lattice Constants: [2.93207619] Tmp Energy: -3.940132736214544 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -3.940133 Iterations: 32 Function evaluations: 69 Tmp Lattice Constants: [2.93207621] Tmp Energy: -3.940132736214542 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.9320761964656437, 3.8304483030940313] Optimization terminated successfully. Current function value: -4.035863 Iterations: 99 Function evaluations: 198 Tmp Lattice Constants: [3.64701755 3.22400017] Tmp Energy: -4.035862832156353 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.9320761964656437, 4.069851322037408] Optimization terminated successfully. Current function value: -3.940133 Iterations: 77 Function evaluations: 166 Tmp Lattice Constants: [2.93207621 4.78806034] Tmp Energy: -3.9401327362145446 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.9320761964656437, 4.309254340980785] Optimization terminated successfully. Current function value: -3.940133 Iterations: 67 Function evaluations: 140 Tmp Lattice Constants: [2.93207621 4.78806037] Tmp Energy: -3.940132736214545 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.9320761964656437, 4.548657359924162] Optimization terminated successfully. Current function value: -3.940133 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [2.93207619 4.7880604 ] Tmp Energy: -3.940132736214548 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.9320761964656437, 4.788060378867539] Optimization terminated successfully. Current function value: -3.940133 Iterations: 65 Function evaluations: 139 Tmp Lattice Constants: [2.9320762 4.78806038] Tmp Energy: -3.940132736214545 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.9320761964656437, 5.027463397810916] Optimization terminated successfully. Current function value: -3.940133 Iterations: 77 Function evaluations: 158 Tmp Lattice Constants: [2.93207619 4.78806043] Tmp Energy: -3.9401327362145446 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.9320761964656437, 5.266866416754294] Optimization terminated successfully. Current function value: -3.940133 Iterations: 78 Function evaluations: 161 Tmp Lattice Constants: [2.93207621 4.78806035] Tmp Energy: -3.9401327362145455 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.9320761964656437, 5.50626943569767] Optimization terminated successfully. Current function value: -3.940133 Iterations: 77 Function evaluations: 160 Tmp Lattice Constants: [2.93207621 4.78806034] Tmp Energy: -3.9401327362145424 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.9320761964656437, 5.7456724546410465] Optimization terminated successfully. Current function value: -3.940133 Iterations: 79 Function evaluations: 167 Tmp Lattice Constants: [2.93207621 4.78806036] Tmp Energy: -3.9401327362145473 -------- Lattice Constants: [3.64701755 3.22400017] Energy: -4.035862832156353 Lattice Constants: 3.6470175478905524 3.224000172479731 [ { "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" 3.6470175478905524 "source-unit" "angstrom" } "c" { "source-value" 3.224000172479731 "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" 4.035862832156353 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Si" "Si" ] } "a" { "source-value" 3.6470175478905524 "source-unit" "angstrom" } "c" { "source-value" 3.224000172479731 "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" } } ]