Element = Lattice = Model = Element: I 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: -12.818533 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.70374532] Tmp Energy: -12.818533049201339 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -12.818533 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [2.7037453] Tmp Energy: -12.818533049201392 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -12.818533 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.70374527] Tmp Energy: -12.818533049201422 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -12.818533 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.70374527] Tmp Energy: -12.81853304920143 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -12.818533 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.70374528] Tmp Energy: -12.818533049201417 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.703745265793987, 3.5321580243525057] Optimization terminated successfully. Current function value: -12.818533 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [2.7037273 4.41525627] Tmp Energy: -12.818533071283477 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.703745265793987, 3.752917900874537] Optimization terminated successfully. Current function value: -12.818533 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [2.70372731 4.41525625] Tmp Energy: -12.818533071283479 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.703745265793987, 3.973677777396569] Optimization terminated successfully. Current function value: -12.818533 Iterations: 74 Function evaluations: 153 Tmp Lattice Constants: [2.70372732 4.4152563 ] Tmp Energy: -12.818533071283476 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.703745265793987, 4.1944376539186] Optimization terminated successfully. Current function value: -12.818533 Iterations: 73 Function evaluations: 147 Tmp Lattice Constants: [2.70372733 4.41525628] Tmp Energy: -12.818533071283507 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.703745265793987, 4.415197530440632] Optimization terminated successfully. Current function value: -12.818533 Iterations: 65 Function evaluations: 139 Tmp Lattice Constants: [2.7037273 4.41525629] Tmp Energy: -12.818533071283483 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.703745265793987, 4.635957406962664] Optimization terminated successfully. Current function value: -12.818533 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [2.70372731 4.41525631] Tmp Energy: -12.818533071283495 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.703745265793987, 4.856717283484696] Optimization terminated successfully. Current function value: -12.818533 Iterations: 72 Function evaluations: 155 Tmp Lattice Constants: [2.70372728 4.41525628] Tmp Energy: -12.818533071283474 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.703745265793987, 5.077477160006726] Optimization terminated successfully. Current function value: -12.818533 Iterations: 71 Function evaluations: 152 Tmp Lattice Constants: [2.70372729 4.41525631] Tmp Energy: -12.818533071283488 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.703745265793987, 5.298237036528758] Optimization terminated successfully. Current function value: -12.818533 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [2.7037273 4.41525625] Tmp Energy: -12.818533071283504 -------- Lattice Constants: [2.70372733 4.41525628] Energy: -12.818533071283507 Lattice Constants: 2.7037273269845015 4.41525627536875 [ { "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" [ "I" "I" ] } "a" { "source-value" 2.7037273269845015 "source-unit" "angstrom" } "c" { "source-value" 4.41525627536875 "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" 12.818533071283507 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "I" "I" ] } "a" { "source-value" 2.7037273269845015 "source-unit" "angstrom" } "c" { "source-value" 4.41525627536875 "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" } } ]