Element = Lattice = Model = Element: Cd Lattice: hcp Model: EAM_IMD_BrommerGaehlerMihalkovic_2007_CaCd__MO_145183423516_003 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: 10.013866 Iterations: 34 Function evaluations: 70 Tmp Lattice Constants: [2.2348204] Tmp Energy: 10.013865982633828 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: 10.013866 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [2.2348204] Tmp Energy: 10.01386598263384 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.751636 Iterations: 36 Function evaluations: 80 Tmp Lattice Constants: [3.16688508] Tmp Energy: -0.7516358653059986 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.751636 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [3.16688511] Tmp Energy: -0.7516358653059974 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.751636 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [3.16688507] Tmp Energy: -0.751635865305999 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.166885072365403, 4.13720133404385] Optimization terminated successfully. Current function value: -0.756033 Iterations: 72 Function evaluations: 159 Tmp Lattice Constants: [3.09054511 5.51624554] Tmp Energy: -0.7560332963169857 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.166885072365403, 4.395776417421589] Optimization terminated successfully. Current function value: -0.756033 Iterations: 76 Function evaluations: 157 Tmp Lattice Constants: [3.09054513 5.51624553] Tmp Energy: -0.7560332963169856 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.166885072365403, 4.65435150079933] Optimization terminated successfully. Current function value: -0.756033 Iterations: 79 Function evaluations: 166 Tmp Lattice Constants: [3.09054515 5.51624542] Tmp Energy: -0.7560332963169857 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.166885072365403, 4.912926584177071] Optimization terminated successfully. Current function value: -0.756033 Iterations: 80 Function evaluations: 165 Tmp Lattice Constants: [3.09054512 5.51624553] Tmp Energy: -0.7560332963169861 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.166885072365403, 5.1715016675548116] Optimization terminated successfully. Current function value: -0.756033 Iterations: 69 Function evaluations: 151 Tmp Lattice Constants: [3.09054517 5.51624535] Tmp Energy: -0.7560332963169855 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.166885072365403, 5.430076750932552] Optimization terminated successfully. Current function value: -0.756033 Iterations: 78 Function evaluations: 171 Tmp Lattice Constants: [3.09054515 5.51624539] Tmp Energy: -0.7560332963169858 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.166885072365403, 5.688651834310293] Optimization terminated successfully. Current function value: -0.756033 Iterations: 73 Function evaluations: 161 Tmp Lattice Constants: [3.09054513 5.5162454 ] Tmp Energy: -0.7560332963169857 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.166885072365403, 5.947226917688033] Optimization terminated successfully. Current function value: -0.756033 Iterations: 74 Function evaluations: 160 Tmp Lattice Constants: [3.09054516 5.51624532] Tmp Energy: -0.7560332963169852 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.166885072365403, 6.2058020010657735] Optimization terminated successfully. Current function value: -0.756033 Iterations: 78 Function evaluations: 159 Tmp Lattice Constants: [3.09054513 5.51624545] Tmp Energy: -0.7560332963169859 -------- Lattice Constants: [3.09054512 5.51624553] Energy: -0.7560332963169861 Lattice Constants: 3.0905451240746284 5.516245526383221 [ { "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" 3.0905451240746284 "source-unit" "angstrom" } "c" { "source-value" 5.516245526383221 "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" 0.7560332963169861 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cd" "Cd" ] } "a" { "source-value" 3.0905451240746284 "source-unit" "angstrom" } "c" { "source-value" 5.516245526383221 "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" } } ]