Element = Lattice = Model = Element: La 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: -20.814446 Iterations: 39 Function evaluations: 85 Tmp Lattice Constants: [4.02643752] Tmp Energy: -20.814445540630896 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -20.814446 Iterations: 39 Function evaluations: 82 Tmp Lattice Constants: [4.02643751] Tmp Energy: -20.814445540630913 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -20.814446 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [4.02643752] Tmp Energy: -20.814445540630913 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -20.814446 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [4.02643753] Tmp Energy: -20.814445540630903 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -20.814446 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [4.02643753] Tmp Energy: -20.814445540630917 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.026437526941303, 5.26011595850666] Optimization terminated successfully. Current function value: -20.814446 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [4.02641074 6.57523246] Tmp Energy: -20.81444557648728 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.026437526941303, 5.588873205913326] Optimization terminated successfully. Current function value: -20.814446 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [4.02641076 6.57523238] Tmp Energy: -20.81444557648728 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.026437526941303, 5.917630453319992] Optimization terminated successfully. Current function value: -20.814446 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [4.02641075 6.57523235] Tmp Energy: -20.814445576487273 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.026437526941303, 6.246387700726658] Optimization terminated successfully. Current function value: -20.814446 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [4.02641076 6.5752323 ] Tmp Energy: -20.814445576487238 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.026437526941303, 6.575144948133325] Optimization terminated successfully. Current function value: -20.814446 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [4.02641074 6.57523236] Tmp Energy: -20.814445576487273 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.026437526941303, 6.903902195539991] Optimization terminated successfully. Current function value: -20.814446 Iterations: 76 Function evaluations: 156 Tmp Lattice Constants: [4.0264107 6.57523243] Tmp Energy: -20.814445576487255 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.026437526941303, 7.232659442946658] Optimization terminated successfully. Current function value: -20.814446 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [4.02641074 6.57523238] Tmp Energy: -20.81444557648723 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.026437526941303, 7.561416690353322] Optimization terminated successfully. Current function value: -20.814446 Iterations: 75 Function evaluations: 161 Tmp Lattice Constants: [4.02641076 6.57523231] Tmp Energy: -20.814445576487284 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.026437526941303, 7.8901739377599895] Optimization terminated successfully. Current function value: -20.814446 Iterations: 75 Function evaluations: 157 Tmp Lattice Constants: [4.02641081 6.57523236] Tmp Energy: -20.81444557648716 -------- Lattice Constants: [4.02641076 6.57523231] Energy: -20.814445576487284 Lattice Constants: 4.026410756958139 6.575232314516436 [ { "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" [ "La" "La" ] } "a" { "source-value" 4.026410756958139 "source-unit" "angstrom" } "c" { "source-value" 6.575232314516436 "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" 20.814445576487284 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "La" "La" ] } "a" { "source-value" 4.026410756958139 "source-unit" "angstrom" } "c" { "source-value" 6.575232314516436 "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" } } ]