Element = Lattice = Model = Element: Te 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: -21.910452 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.6842917] Tmp Energy: -21.910452397067065 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -21.910452 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.68429169] Tmp Energy: -21.910452397067164 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -21.910452 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.6842917] Tmp Energy: -21.910452397067036 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -21.910452 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [2.68429166] Tmp Energy: -21.91045239706721 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -21.910452 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.6842917] Tmp Energy: -21.91045239706706 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.6842916636378504, 3.5067439449169644] Optimization terminated successfully. Current function value: -21.910452 Iterations: 72 Function evaluations: 153 Tmp Lattice Constants: [2.68427384 4.38348819] Tmp Energy: -21.910452434811525 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.6842916636378504, 3.725915441474274] Optimization terminated successfully. Current function value: -21.910452 Iterations: 75 Function evaluations: 158 Tmp Lattice Constants: [2.68427385 4.38348815] Tmp Energy: -21.910452434811422 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.6842916636378504, 3.9450869380315847] Optimization terminated successfully. Current function value: -21.910452 Iterations: 75 Function evaluations: 157 Tmp Lattice Constants: [2.68427383 4.38348824] Tmp Energy: -21.91045243481151 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.6842916636378504, 4.164258434588895] Optimization terminated successfully. Current function value: -21.910452 Iterations: 65 Function evaluations: 140 Tmp Lattice Constants: [2.68427383 4.38348827] Tmp Energy: -21.910452434811535 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.6842916636378504, 4.383429931146205] Optimization terminated successfully. Current function value: -21.910452 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [2.68427385 4.38348828] Tmp Energy: -21.910452434811486 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.6842916636378504, 4.602601427703515] Optimization terminated successfully. Current function value: -21.910452 Iterations: 75 Function evaluations: 153 Tmp Lattice Constants: [2.68427382 4.38348819] Tmp Energy: -21.910452434811457 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.6842916636378504, 4.821772924260826] Optimization terminated successfully. Current function value: -21.910452 Iterations: 76 Function evaluations: 154 Tmp Lattice Constants: [2.68427382 4.38348828] Tmp Energy: -21.91045243481151 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.6842916636378504, 5.0409444208181355] Optimization terminated successfully. Current function value: -21.910452 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.68427385 4.38348821] Tmp Energy: -21.910452434811457 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.6842916636378504, 5.260115917375446] Optimization terminated successfully. Current function value: -21.910452 Iterations: 70 Function evaluations: 147 Tmp Lattice Constants: [2.68427382 4.38348819] Tmp Energy: -21.91045243481149 -------- Lattice Constants: [2.68427383 4.38348827] Energy: -21.910452434811535 Lattice Constants: 2.684273833080481 4.383488274821584 [ { "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" 2.684273833080481 "source-unit" "angstrom" } "c" { "source-value" 4.383488274821584 "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" 21.910452434811535 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Te" "Te" ] } "a" { "source-value" 2.684273833080481 "source-unit" "angstrom" } "c" { "source-value" 4.383488274821584 "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" } } ]