Element = Lattice = Model = Element: O 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: -39.570070 Iterations: 35 Function evaluations: 73 Tmp Lattice Constants: [1.30347386] Tmp Energy: -39.5700699145 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -39.570070 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [1.30347386] Tmp Energy: -39.5700699145 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -39.570070 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [1.30347386] Tmp Energy: -39.5700699145 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -39.570070 Iterations: 39 Function evaluations: 82 Tmp Lattice Constants: [1.30347386] Tmp Energy: -39.5700699145 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -39.570070 Iterations: 39 Function evaluations: 85 Tmp Lattice Constants: [1.30347386] Tmp Energy: -39.5700699145 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [1.303473859489893, 1.7028511193634637] Optimization terminated successfully. Current function value: -40.203363 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [1.27749397 2.19725434] Tmp Energy: -40.203362801 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [1.303473859489893, 1.80927931432368] Optimization terminated successfully. Current function value: -40.203363 Iterations: 74 Function evaluations: 152 Tmp Lattice Constants: [1.27749397 2.19725436] Tmp Energy: -40.203362801 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [1.303473859489893, 1.9157075092838964] Optimization terminated successfully. Current function value: -40.203363 Iterations: 67 Function evaluations: 143 Tmp Lattice Constants: [1.27749397 2.19725435] Tmp Energy: -40.203362801 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [1.303473859489893, 2.022135704244113] Optimization terminated successfully. Current function value: -40.203363 Iterations: 71 Function evaluations: 148 Tmp Lattice Constants: [1.27749397 2.19725436] Tmp Energy: -40.203362801 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [1.303473859489893, 2.1285638992043294] Optimization terminated successfully. Current function value: -40.203363 Iterations: 62 Function evaluations: 136 Tmp Lattice Constants: [1.27749396 2.19725436] Tmp Energy: -40.203362801 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [1.303473859489893, 2.234992094164546] Optimization terminated successfully. Current function value: -40.203363 Iterations: 63 Function evaluations: 137 Tmp Lattice Constants: [1.27749398 2.19725434] Tmp Energy: -40.203362801 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [1.303473859489893, 2.3414202891247626] Optimization terminated successfully. Current function value: -40.203363 Iterations: 66 Function evaluations: 145 Tmp Lattice Constants: [1.27749397 2.19725436] Tmp Energy: -40.203362801 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [1.303473859489893, 2.447848484084979] Optimization terminated successfully. Current function value: -40.203363 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [1.27749397 2.19725435] Tmp Energy: -40.203362801 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [1.303473859489893, 2.5542766790451954] Optimization terminated successfully. Current function value: -40.203363 Iterations: 68 Function evaluations: 144 Tmp Lattice Constants: [1.27749397 2.19725437] Tmp Energy: -40.203362801 -------- Lattice Constants: [1.27749397 2.19725435] Energy: -40.203362801 Lattice Constants: 1.27749397208 2.19725435411 [ { "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" [ "O" "O" ] } "a" { "source-value" 1.2774939720821301 "source-unit" "angstrom" } "c" { "source-value" 2.1972543541130483 "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" 40.203362800992124 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "O" "O" ] } "a" { "source-value" 1.2774939720821301 "source-unit" "angstrom" } "c" { "source-value" 2.1972543541130483 "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" } } ]