Element = Lattice = Model = Element: Cr 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: -12.796966 Iterations: 35 Function evaluations: 77 Tmp Lattice Constants: [2.70374529] Tmp Energy: -12.796965924386665 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -12.796966 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.7037453] Tmp Energy: -12.796965924386615 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -12.796966 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [2.70374529] Tmp Energy: -12.796965924386647 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -12.796966 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [2.7037453] Tmp Energy: -12.79696592438659 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -12.796966 Iterations: 34 Function evaluations: 74 Tmp Lattice Constants: [2.70374529] Tmp Energy: -12.796965924386658 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.7037452936172506, 3.5321580607006653] Optimization terminated successfully. Current function value: -12.796966 Iterations: 74 Function evaluations: 150 Tmp Lattice Constants: [2.70372731 4.4152563 ] Tmp Energy: -12.796965946431508 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.7037452936172506, 3.7529179394944565] Optimization terminated successfully. Current function value: -12.796966 Iterations: 76 Function evaluations: 164 Tmp Lattice Constants: [2.70372729 4.41525625] Tmp Energy: -12.796965946431492 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.7037452936172506, 3.9736778182882486] Optimization terminated successfully. Current function value: -12.796966 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.70372729 4.41525624] Tmp Energy: -12.7969659464315 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.7037452936172506, 4.19443769708204] Optimization terminated successfully. Current function value: -12.796966 Iterations: 72 Function evaluations: 157 Tmp Lattice Constants: [2.70372734 4.4152563 ] Tmp Energy: -12.796965946431488 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.7037452936172506, 4.4151975758758315] Optimization terminated successfully. Current function value: -12.796966 Iterations: 67 Function evaluations: 142 Tmp Lattice Constants: [2.7037273 4.41525625] Tmp Energy: -12.796965946431522 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.7037452936172506, 4.635957454669623] Optimization terminated successfully. Current function value: -12.796966 Iterations: 76 Function evaluations: 155 Tmp Lattice Constants: [2.70372732 4.41525631] Tmp Energy: -12.796965946431516 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.7037452936172506, 4.856717333463415] Optimization terminated successfully. Current function value: -12.796966 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [2.70372729 4.41525637] Tmp Energy: -12.796965946431495 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.7037452936172506, 5.077477212257206] Optimization terminated successfully. Current function value: -12.796966 Iterations: 71 Function evaluations: 157 Tmp Lattice Constants: [2.7037273 4.41525632] Tmp Energy: -12.796965946431541 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.7037452936172506, 5.298237091050997] Optimization terminated successfully. Current function value: -12.796966 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [2.70372729 4.41525629] Tmp Energy: -12.79696594643151 -------- Lattice Constants: [2.7037273 4.41525632] Energy: -12.796965946431541 Lattice Constants: 2.70372729640166 4.415256321578221 [ { "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" [ "Cr" "Cr" ] } "a" { "source-value" 2.70372729640166 "source-unit" "angstrom" } "c" { "source-value" 4.415256321578221 "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" 12.796965946431541 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cr" "Cr" ] } "a" { "source-value" 2.70372729640166 "source-unit" "angstrom" } "c" { "source-value" 4.415256321578221 "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" } } ]