Element = Lattice = Model = Element: Ba Lattice: hcp Model: Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Ba__MO_676977998912_001 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: -1.743671 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [ 4.49094737] Tmp Energy: -1.74367137096 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -1.743671 Iterations: 39 Function evaluations: 85 Tmp Lattice Constants: [ 4.49094734] Tmp Energy: -1.74367137096 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -1.743671 Iterations: 39 Function evaluations: 85 Tmp Lattice Constants: [ 4.49094739] Tmp Energy: -1.74367137096 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -1.743671 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [ 4.49094739] Tmp Energy: -1.74367137096 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -1.743671 Iterations: 38 Function evaluations: 84 Tmp Lattice Constants: [ 4.49094737] Tmp Energy: -1.74367137096 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.4909473937004805, 5.8669491073323599] Optimization terminated successfully. Current function value: -1.746277 Iterations: 70 Function evaluations: 148 Tmp Lattice Constants: [ 4.4439503 7.48392259] Tmp Energy: -1.74627725747 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.4909473937004805, 6.2336334265406315] Optimization terminated successfully. Current function value: -1.746277 Iterations: 70 Function evaluations: 155 Tmp Lattice Constants: [ 4.44395044 7.48392239] Tmp Energy: -1.74627725747 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.4909473937004805, 6.600317745748904] Optimization terminated successfully. Current function value: -1.746277 Iterations: 76 Function evaluations: 163 Tmp Lattice Constants: [ 4.44395028 7.48392213] Tmp Energy: -1.74627725747 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.4909473937004805, 6.9670020649571764] Optimization terminated successfully. Current function value: -1.746277 Iterations: 73 Function evaluations: 160 Tmp Lattice Constants: [ 4.44395037 7.48392255] Tmp Energy: -1.74627725747 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.4909473937004805, 7.3336863841654489] Optimization terminated successfully. Current function value: -1.746277 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [ 4.44395042 7.48392231] Tmp Energy: -1.74627725747 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.4909473937004805, 7.7003707033737214] Optimization terminated successfully. Current function value: -1.746277 Iterations: 72 Function evaluations: 154 Tmp Lattice Constants: [ 4.44395037 7.48392232] Tmp Energy: -1.74627725747 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.4909473937004805, 8.0670550225819948] Optimization terminated successfully. Current function value: -1.746277 Iterations: 76 Function evaluations: 156 Tmp Lattice Constants: [ 4.44395038 7.48392255] Tmp Energy: -1.74627725747 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.4909473937004805, 8.4337393417902664] Optimization terminated successfully. Current function value: -1.746277 Iterations: 71 Function evaluations: 155 Tmp Lattice Constants: [ 4.44395042 7.48392205] Tmp Energy: -1.74627725747 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.4909473937004805, 8.800423660998538] Optimization terminated successfully. Current function value: -1.746277 Iterations: 85 Function evaluations: 170 Tmp Lattice Constants: [ 4.44395035 7.48392236] Tmp Energy: -1.74627725747 -------- Lattice Constants: [ 4.44395035 7.48392236] Energy: -1.74627725747 Lattice Constants: 4.44395034917 7.48392235938 [ { "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" [ "Ba" "Ba" ] } "a" { "source-value" 4.4439503491746635 "source-unit" "angstrom" } "c" { "source-value" 7.4839223593773703 "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" 1.7462772574714693 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ba" "Ba" ] } "a" { "source-value" 4.4439503491746635 "source-unit" "angstrom" } "c" { "source-value" 7.4839223593773703 "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" } } ]