Element = Lattice = Model = Element: Cd Lattice: hcp Model: SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 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: -1.133000 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [3.19470836] Tmp Energy: -1.1329995207398738 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.133000 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [3.19470837] Tmp Energy: -1.132999520739872 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.133000 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [3.19470835] Tmp Energy: -1.1329995207398729 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.133000 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [3.19470835] Tmp Energy: -1.1329995207398724 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.133000 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [3.19470836] Tmp Energy: -1.1329995207398729 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.1947083592414893, 4.173549523811043] Optimization terminated successfully. Current function value: -1.133000 Iterations: 78 Function evaluations: 165 Tmp Lattice Constants: [3.19470836 5.21693689] Tmp Energy: -1.1329995207398735 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.1947083592414893, 4.4343963690492325] Optimization terminated successfully. Current function value: -1.133000 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [3.19470837 5.21693693] Tmp Energy: -1.1329995207398724 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.1947083592414893, 4.695243214287423] Optimization terminated successfully. Current function value: -1.133000 Iterations: 65 Function evaluations: 138 Tmp Lattice Constants: [3.19470836 5.2169369 ] Tmp Energy: -1.132999520739873 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.1947083592414893, 4.9560900595256125] Optimization terminated successfully. Current function value: -1.133000 Iterations: 69 Function evaluations: 147 Tmp Lattice Constants: [3.19470837 5.21693689] Tmp Energy: -1.1329995207398724 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.1947083592414893, 5.216936904763803] Optimization terminated successfully. Current function value: -1.133000 Iterations: 64 Function evaluations: 141 Tmp Lattice Constants: [3.19470836 5.21693689] Tmp Energy: -1.1329995207398729 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.1947083592414893, 5.4777837500019935] Optimization terminated successfully. Current function value: -1.133000 Iterations: 72 Function evaluations: 152 Tmp Lattice Constants: [3.19470836 5.2169369 ] Tmp Energy: -1.132999520739873 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.1947083592414893, 5.738630595240184] Optimization terminated successfully. Current function value: -1.133000 Iterations: 79 Function evaluations: 160 Tmp Lattice Constants: [3.19470836 5.21693691] Tmp Energy: -1.1329995207398735 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.1947083592414893, 5.999477440478373] Optimization terminated successfully. Current function value: -1.133000 Iterations: 75 Function evaluations: 157 Tmp Lattice Constants: [3.19470837 5.2169369 ] Tmp Energy: -1.132999520739873 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.1947083592414893, 6.260324285716563] Optimization terminated successfully. Current function value: -1.133000 Iterations: 75 Function evaluations: 156 Tmp Lattice Constants: [3.19470836 5.2169369 ] Tmp Energy: -1.1329995207398733 -------- Lattice Constants: [3.19470836 5.21693689] Energy: -1.1329995207398735 Lattice Constants: 3.194708364104968 5.216936887372944 [ { "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" [ "Cd" "Cd" ] } "a" { "source-value" 3.194708364104968 "source-unit" "angstrom" } "c" { "source-value" 5.216936887372944 "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" 1.1329995207398735 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cd" "Cd" ] } "a" { "source-value" 3.194708364104968 "source-unit" "angstrom" } "c" { "source-value" 5.216936887372944 "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" } } ]