Element = Lattice = Model = Element: Cd 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: -1.322638 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [3.14693611] Tmp Energy: -1.3226377266951272 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.322638 Iterations: 37 Function evaluations: 82 Tmp Lattice Constants: [3.14693625] Tmp Energy: -1.3226377266957348 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.322638 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.14693614] Tmp Energy: -1.3226377266948495 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.322638 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [3.14693625] Tmp Energy: -1.3226377266952405 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.322638 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [3.14693626] Tmp Energy: -1.3226377266953129 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.146936246124097, 4.111140296572573] Optimization terminated successfully. Current function value: -1.329482 Iterations: 70 Function evaluations: 158 Tmp Lattice Constants: [3.11758883 5.26188477] Tmp Energy: -1.329481670005121 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.146936246124097, 4.368086565108359] Optimization terminated successfully. Current function value: -1.329482 Iterations: 65 Function evaluations: 154 Tmp Lattice Constants: [3.11758947 5.26188412] Tmp Energy: -1.3294816700045753 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.146936246124097, 4.625032833644145] Optimization terminated successfully. Current function value: -1.329482 Iterations: 65 Function evaluations: 145 Tmp Lattice Constants: [3.11758894 5.26188421] Tmp Energy: -1.3294816700047378 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.146936246124097, 4.881979102179931] Optimization terminated successfully. Current function value: -1.329482 Iterations: 66 Function evaluations: 151 Tmp Lattice Constants: [3.11758911 5.26188482] Tmp Energy: -1.3294816700048424 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.146936246124097, 5.138925370715716] Optimization terminated successfully. Current function value: -1.329482 Iterations: 58 Function evaluations: 138 Tmp Lattice Constants: [3.11758901 5.2618847 ] Tmp Energy: -1.3294816700053163 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.146936246124097, 5.395871639251502] Optimization terminated successfully. Current function value: -1.329482 Iterations: 62 Function evaluations: 148 Tmp Lattice Constants: [3.1175891 5.26188323] Tmp Energy: -1.3294816700049363 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.146936246124097, 5.652817907787289] Optimization terminated successfully. Current function value: -1.329482 Iterations: 67 Function evaluations: 154 Tmp Lattice Constants: [3.11758931 5.2618839 ] Tmp Energy: -1.3294816700047458 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.146936246124097, 5.9097641763230735] Optimization terminated successfully. Current function value: -1.329482 Iterations: 64 Function evaluations: 148 Tmp Lattice Constants: [3.11758888 5.26188418] Tmp Energy: -1.329481670005174 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.146936246124097, 6.166710444858859] Optimization terminated successfully. Current function value: -1.329482 Iterations: 70 Function evaluations: 155 Tmp Lattice Constants: [3.11758879 5.26188423] Tmp Energy: -1.3294816700049932 -------- Lattice Constants: [3.11758901 5.2618847 ] Energy: -1.3294816700053163 Lattice Constants: 3.1175890135149427 5.261884697256408 [ { "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" 3.1175890135149427 "source-unit" "angstrom" } "c" { "source-value" 5.261884697256408 "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" 1.3294816700053163 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cd" "Cd" ] } "a" { "source-value" 3.1175890135149427 "source-unit" "angstrom" } "c" { "source-value" 5.261884697256408 "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" } } ]