Element = Lattice = Model = Element: Nd Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_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: -6.824916 Iterations: 41 Function evaluations: 87 Tmp Lattice Constants: [3.9097268] Tmp Energy: -6.824916126641533 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -6.824916 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [3.9097268] Tmp Energy: -6.824916126641539 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -6.824916 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.9097268] Tmp Energy: -6.824916126641521 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -6.824916 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [3.90972678] Tmp Energy: -6.824916126641535 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -6.824916 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [3.9097268] Tmp Energy: -6.824916126641514 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.9097267985343924, 5.1076457013837375] Optimization terminated successfully. Current function value: -6.824916 Iterations: 78 Function evaluations: 161 Tmp Lattice Constants: [3.90970085 6.38464196] Tmp Energy: -6.824916138398578 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.9097267985343924, 5.426873557720221] Optimization terminated successfully. Current function value: -6.824916 Iterations: 76 Function evaluations: 156 Tmp Lattice Constants: [3.90970084 6.38464202] Tmp Energy: -6.824916138398573 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.9097267985343924, 5.746101414056704] Optimization terminated successfully. Current function value: -6.824916 Iterations: 73 Function evaluations: 158 Tmp Lattice Constants: [3.90970085 6.38464195] Tmp Energy: -6.82491613839858 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.9097267985343924, 6.065329270393187] Optimization terminated successfully. Current function value: -6.824916 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [3.9097008 6.38464214] Tmp Energy: -6.82491613839857 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.9097267985343924, 6.384557126729671] Optimization terminated successfully. Current function value: -6.824916 Iterations: 73 Function evaluations: 148 Tmp Lattice Constants: [3.90970083 6.38464194] Tmp Energy: -6.824916138398579 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.9097267985343924, 6.703784983066155] Optimization terminated successfully. Current function value: -6.824916 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [3.9097008 6.38464208] Tmp Energy: -6.824916138398575 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.9097267985343924, 7.0230128394026385] Optimization terminated successfully. Current function value: -6.824916 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [3.90970078 6.38464211] Tmp Energy: -6.824916138398577 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.9097267985343924, 7.342240695739122] Optimization terminated successfully. Current function value: -6.824916 Iterations: 78 Function evaluations: 166 Tmp Lattice Constants: [3.90970081 6.38464209] Tmp Energy: -6.824916138398579 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.9097267985343924, 7.661468552075605] Optimization terminated successfully. Current function value: -6.824916 Iterations: 77 Function evaluations: 163 Tmp Lattice Constants: [3.90970083 6.38464202] Tmp Energy: -6.824916138398578 -------- Lattice Constants: [3.90970085 6.38464195] Energy: -6.82491613839858 Lattice Constants: 3.909700850265498 6.384641948861287 [ { "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" [ "Nd" "Nd" ] } "a" { "source-value" 3.909700850265498 "source-unit" "angstrom" } "c" { "source-value" 6.384641948861287 "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" 6.82491613839858 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Nd" "Nd" ] } "a" { "source-value" 3.909700850265498 "source-unit" "angstrom" } "c" { "source-value" 6.384641948861287 "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" } } ]