Element = Lattice = Model = Element: Ba Lattice: hcp Model: LennardJones612_UniversalShifted__MO_959249795837_002 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: -14.665683 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [4.2461465] Tmp Energy: -14.6656825797 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -14.665683 Iterations: 40 Function evaluations: 83 Tmp Lattice Constants: [4.24614656] Tmp Energy: -14.6656825797 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -14.665683 Iterations: 39 Function evaluations: 85 Tmp Lattice Constants: [4.24614656] Tmp Energy: -14.6656825797 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -14.665683 Iterations: 37 Function evaluations: 82 Tmp Lattice Constants: [4.24614655] Tmp Energy: -14.6656825797 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -14.665683 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [4.24614654] Tmp Energy: -14.6656825797 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.246146544441583, 5.54714261704741] Optimization terminated successfully. Current function value: -14.900397 Iterations: 77 Function evaluations: 163 Tmp Lattice Constants: [4.16151547 7.15769165] Tmp Energy: -14.9003970098 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.246146544441583, 5.893839030612873] Optimization terminated successfully. Current function value: -14.900397 Iterations: 79 Function evaluations: 166 Tmp Lattice Constants: [4.16151545 7.15769169] Tmp Energy: -14.9003970098 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.246146544441583, 6.240535444178336] Optimization terminated successfully. Current function value: -14.900397 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [4.16151542 7.15769165] Tmp Energy: -14.9003970098 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.246146544441583, 6.587231857743799] Optimization terminated successfully. Current function value: -14.900397 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [4.16151541 7.1576917 ] Tmp Energy: -14.9003970098 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.246146544441583, 6.933928271309262] Optimization terminated successfully. Current function value: -14.900397 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [4.16151545 7.15769162] Tmp Energy: -14.9003970098 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.246146544441583, 7.280624684874725] Optimization terminated successfully. Current function value: -14.900397 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [4.16151547 7.15769166] Tmp Energy: -14.9003970098 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.246146544441583, 7.627321098440189] Optimization terminated successfully. Current function value: -14.900397 Iterations: 68 Function evaluations: 151 Tmp Lattice Constants: [4.16151545 7.15769164] Tmp Energy: -14.9003970098 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.246146544441583, 7.974017512005651] Optimization terminated successfully. Current function value: -14.900397 Iterations: 76 Function evaluations: 162 Tmp Lattice Constants: [4.16151546 7.15769171] Tmp Energy: -14.9003970098 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.246146544441583, 8.320713925571114] Optimization terminated successfully. Current function value: -14.900397 Iterations: 71 Function evaluations: 156 Tmp Lattice Constants: [4.1615155 7.15769166] Tmp Energy: -14.9003970098 -------- Lattice Constants: [4.16151545 7.15769162] Energy: -14.9003970098 Lattice Constants: 4.16151545252 7.15769161582 [ { "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" 4.161515452520947 "source-unit" "angstrom" } "c" { "source-value" 7.157691615824724 "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" 14.9003970098072 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ba" "Ba" ] } "a" { "source-value" 4.161515452520947 "source-unit" "angstrom" } "c" { "source-value" 7.157691615824724 "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" } } ]