Element = Lattice = Model = Element: Te Lattice: hcp Model: Sim_LAMMPS_BOP_WardZhouWong_2012_CdTe__SM_509819366101_000 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: -2.152603 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [3.50088843] Tmp Energy: -2.152602701441729 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.152603 Iterations: 37 Function evaluations: 83 Tmp Lattice Constants: [3.50088833] Tmp Energy: -2.1526027014425737 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.152603 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [3.50088859] Tmp Energy: -2.1526027014428353 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.152603 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [3.50088871] Tmp Energy: -2.1526027014431937 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.152603 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [3.50088859] Tmp Energy: -2.152602701442835 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.500888706184927, 4.573541854093573] Optimization terminated successfully. Current function value: -2.784924 Iterations: 94 Function evaluations: 192 Tmp Lattice Constants: [6.48755601 3.01256291] Tmp Energy: -2.7849241657686448 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.500888706184927, 4.859388219974422] Optimization terminated successfully. Current function value: -2.242523 Iterations: 84 Function evaluations: 183 Tmp Lattice Constants: [3.36798534 6.44489349] Tmp Energy: -2.2425230333628234 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.500888706184927, 5.14523458585527] Optimization terminated successfully. Current function value: -2.242523 Iterations: 69 Function evaluations: 158 Tmp Lattice Constants: [3.36798572 6.4448941 ] Tmp Energy: -2.2425230333639377 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.500888706184927, 5.431080951736118] Optimization terminated successfully. Current function value: -2.242523 Iterations: 62 Function evaluations: 144 Tmp Lattice Constants: [3.36798595 6.44489324] Tmp Energy: -2.2425230333646486 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.500888706184927, 5.716927317616967] Optimization terminated successfully. Current function value: -2.242523 Iterations: 70 Function evaluations: 161 Tmp Lattice Constants: [3.36798589 6.44489166] Tmp Energy: -2.2425230333641957 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.500888706184927, 6.002773683497815] Optimization terminated successfully. Current function value: -2.242523 Iterations: 65 Function evaluations: 149 Tmp Lattice Constants: [3.36798593 6.44489061] Tmp Energy: -2.2425230333640993 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.500888706184927, 6.288620049378664] Optimization terminated successfully. Current function value: -2.242523 Iterations: 69 Function evaluations: 154 Tmp Lattice Constants: [3.36798615 6.44489129] Tmp Energy: -2.2425230333636934 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.500888706184927, 6.574466415259511] Optimization terminated successfully. Current function value: -2.242523 Iterations: 63 Function evaluations: 149 Tmp Lattice Constants: [3.36798557 6.44489238] Tmp Energy: -2.24252303336403 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.500888706184927, 6.86031278114036] Optimization terminated successfully. Current function value: -2.242523 Iterations: 71 Function evaluations: 156 Tmp Lattice Constants: [3.36798541 6.4448924 ] Tmp Energy: -2.242523033362715 -------- Lattice Constants: [3.36798595 6.44489324] Energy: -2.2425230333646486 Lattice Constants: 3.3679859545248116 6.44489323622971 [ { "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" [ "Te" "Te" ] } "a" { "source-value" 3.3679859545248116 "source-unit" "angstrom" } "c" { "source-value" 6.44489323622971 "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" 2.2425230333646486 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Te" "Te" ] } "a" { "source-value" 3.3679859545248116 "source-unit" "angstrom" } "c" { "source-value" 6.44489323622971 "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" } } ]