Element = Lattice = Model = Element: Te Lattice: hcp Model: Sim_LAMMPS_BOP_WardZhouWong_2012_CdZnTe__SM_409035133405_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: -2.152601 Iterations: 37 Function evaluations: 82 Tmp Lattice Constants: [3.50089101] Tmp Energy: -2.1526014874455313 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.152601 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [3.50089077] Tmp Energy: -2.1526014874466237 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.152601 Iterations: 38 Function evaluations: 84 Tmp Lattice Constants: [3.50089052] Tmp Energy: -2.152601487447873 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.152601 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [3.5008909] Tmp Energy: -2.1526014874474817 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.152601 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [3.50089089] Tmp Energy: -2.1526014874471007 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.500890515744686, 4.573544218092543] Optimization terminated successfully. Current function value: -2.784924 Iterations: 83 Function evaluations: 178 Tmp Lattice Constants: [6.48756786 3.01255571] Tmp Energy: -2.784924325664227 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.500890515744686, 4.859390731723327] Optimization terminated successfully. Current function value: -2.242522 Iterations: 80 Function evaluations: 175 Tmp Lattice Constants: [3.367987 6.44490094] Tmp Energy: -2.2425218966304667 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.500890515744686, 5.145237245354111] Optimization terminated successfully. Current function value: -2.242522 Iterations: 66 Function evaluations: 151 Tmp Lattice Constants: [3.36798641 6.44490421] Tmp Energy: -2.2425218966303024 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.500890515744686, 5.431083758984895] Optimization terminated successfully. Current function value: -2.242522 Iterations: 76 Function evaluations: 169 Tmp Lattice Constants: [3.36798636 6.44490372] Tmp Energy: -2.2425218966302984 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.500890515744686, 5.716930272615679] Optimization terminated successfully. Current function value: -2.242522 Iterations: 67 Function evaluations: 152 Tmp Lattice Constants: [3.3679871 6.44489881] Tmp Energy: -2.242521896628854 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.500890515744686, 6.002776786246463] Optimization terminated successfully. Current function value: -2.242522 Iterations: 67 Function evaluations: 152 Tmp Lattice Constants: [3.36798672 6.44489853] Tmp Energy: -2.2425218966288307 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.500890515744686, 6.288623299877248] Optimization terminated successfully. Current function value: -2.242522 Iterations: 63 Function evaluations: 147 Tmp Lattice Constants: [3.3679862 6.44490379] Tmp Energy: -2.242521896630089 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.500890515744686, 6.57446981350803] Optimization terminated successfully. Current function value: -2.242522 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [3.36798659 6.44490135] Tmp Energy: -2.2425218966300076 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.500890515744686, 6.860316327138815] Optimization terminated successfully. Current function value: -2.242522 Iterations: 69 Function evaluations: 162 Tmp Lattice Constants: [3.36798686 6.44490404] Tmp Energy: -2.2425218966296527 -------- Lattice Constants: [3.367987 6.44490094] Energy: -2.2425218966304667 Lattice Constants: 3.3679870016244857 6.444900941759993 [ { "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" 3.3679870016244857 "source-unit" "angstrom" } "c" { "source-value" 6.444900941759993 "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" 2.2425218966304667 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Te" "Te" ] } "a" { "source-value" 3.3679870016244857 "source-unit" "angstrom" } "c" { "source-value" 6.444900941759993 "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" } } ]