Element = Lattice = Model = Element: Cd Lattice: hcp Model: Sim_LAMMPS_BOP_WardZhouWong_2013_CdZnTe__SM_010061267051_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: 36 Function evaluations: 81 Tmp Lattice Constants: [3.14693804] Tmp Energy: -1.322637856083722 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.322638 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [3.14693768] Tmp Energy: -1.3226378560845098 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.322638 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [3.14693743] Tmp Energy: -1.3226378560839336 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.322638 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [3.1469379] Tmp Energy: -1.3226378560847947 -------- 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: 70 Tmp Lattice Constants: [3.14693805] Tmp Energy: -1.3226378560844398 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.146937904134394, 4.1111424625881545] Optimization terminated successfully. Current function value: -1.329482 Iterations: 70 Function evaluations: 159 Tmp Lattice Constants: [3.1175857 5.26190741] Tmp Energy: -1.3294818251878917 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.146937904134394, 4.368088866499915] Optimization terminated successfully. Current function value: -1.329482 Iterations: 67 Function evaluations: 156 Tmp Lattice Constants: [3.11758587 5.26190616] Tmp Energy: -1.3294818251881173 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.146937904134394, 4.625035270411674] Optimization terminated successfully. Current function value: -1.329482 Iterations: 68 Function evaluations: 156 Tmp Lattice Constants: [3.11758571 5.26190698] Tmp Energy: -1.3294818251879434 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.146937904134394, 4.881981674323433] Optimization terminated successfully. Current function value: -1.329482 Iterations: 68 Function evaluations: 152 Tmp Lattice Constants: [3.11758576 5.26190647] Tmp Energy: -1.3294818251880918 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.146937904134394, 5.138928078235193] Optimization terminated successfully. Current function value: -1.329482 Iterations: 62 Function evaluations: 143 Tmp Lattice Constants: [3.11758552 5.26190707] Tmp Energy: -1.3294818251875573 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.146937904134394, 5.3958744821469535] Optimization terminated successfully. Current function value: -1.329482 Iterations: 69 Function evaluations: 155 Tmp Lattice Constants: [3.11758579 5.26190658] Tmp Energy: -1.329481825188197 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.146937904134394, 5.652820886058713] Optimization terminated successfully. Current function value: -1.329482 Iterations: 67 Function evaluations: 150 Tmp Lattice Constants: [3.11758583 5.26190765] Tmp Energy: -1.3294818251881182 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.146937904134394, 5.909767289970472] Optimization terminated successfully. Current function value: -1.329482 Iterations: 64 Function evaluations: 152 Tmp Lattice Constants: [3.11758601 5.26190671] Tmp Energy: -1.3294818251882583 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.146937904134394, 6.166713693882232] Optimization terminated successfully. Current function value: -1.329482 Iterations: 75 Function evaluations: 166 Tmp Lattice Constants: [3.11758583 5.26190695] Tmp Energy: -1.3294818251883989 -------- Lattice Constants: [3.11758583 5.26190695] Energy: -1.3294818251883989 Lattice Constants: 3.1175858258248583 5.261906951300249 [ { "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" 3.1175858258248583 "source-unit" "angstrom" } "c" { "source-value" 5.261906951300249 "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" 1.3294818251883989 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cd" "Cd" ] } "a" { "source-value" 3.1175858258248583 "source-unit" "angstrom" } "c" { "source-value" 5.261906951300249 "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" } } ]