Element = Lattice = Model = Element: O Lattice: hcp Model: Sim_LAMMPS_MEAM_GaoOterodelaRozaAouadi_2013_AgTaO__SM_485325656366_000 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: -0.527690 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.24949646] Tmp Energy: -0.5276895957861115 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.527690 Iterations: 34 Function evaluations: 73 Tmp Lattice Constants: [2.24949645] Tmp Energy: -0.5276895957861117 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.527690 Iterations: 35 Function evaluations: 74 Tmp Lattice Constants: [2.24949645] Tmp Energy: -0.5276895957861115 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.527690 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.24949646] Tmp Energy: -0.5276895957861114 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.527690 Iterations: 35 Function evaluations: 75 Tmp Lattice Constants: [2.24949646] Tmp Energy: -0.5276895957861113 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.2494964508805424, 2.938729857524828] Optimization terminated successfully. Current function value: -0.852214 Iterations: 111 Function evaluations: 226 Tmp Lattice Constants: [2.74415765 2.24059453] Tmp Energy: -0.8522136757807718 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.2494964508805424, 3.122400473620129] Optimization terminated successfully. Current function value: -0.852214 Iterations: 92 Function evaluations: 200 Tmp Lattice Constants: [2.74415738 2.24059498] Tmp Energy: -0.852213675780772 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.2494964508805424, 3.3060710897154313] Optimization terminated successfully. Current function value: -0.852214 Iterations: 86 Function evaluations: 179 Tmp Lattice Constants: [2.74415733 2.24059504] Tmp Energy: -0.8522136757807715 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.2494964508805424, 3.4897417058107325] Optimization terminated successfully. Current function value: -0.852214 Iterations: 86 Function evaluations: 185 Tmp Lattice Constants: [2.74415726 2.24059516] Tmp Energy: -0.8522136757807717 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.2494964508805424, 3.6734123219060346] Optimization terminated successfully. Current function value: -0.851999 Iterations: 124 Function evaluations: 284 Tmp Lattice Constants: [ 1.9441534 12.778157 ] Tmp Energy: -0.8519992975026713 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.2494964508805424, 3.8570829380013367] Optimization terminated successfully. Current function value: -0.851999 Iterations: 114 Function evaluations: 260 Tmp Lattice Constants: [ 1.9441534 12.38276683] Tmp Energy: -0.8519992975026713 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.2494964508805424, 4.040753554096638] Optimization terminated successfully. Current function value: -0.851999 Iterations: 113 Function evaluations: 256 Tmp Lattice Constants: [ 1.9441534 12.46554845] Tmp Energy: -0.8519992975026711 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.2494964508805424, 4.22442417019194] Optimization terminated successfully. Current function value: -0.851999 Iterations: 111 Function evaluations: 259 Tmp Lattice Constants: [ 1.9441534 12.63327898] Tmp Energy: -0.8519992975026714 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.2494964508805424, 4.408094786287242] Optimization terminated successfully. Current function value: -0.851999 Iterations: 106 Function evaluations: 250 Tmp Lattice Constants: [ 1.9441534 12.93427097] Tmp Energy: -0.8519992975026713 -------- Lattice Constants: [2.74415738 2.24059498] Energy: -0.852213675780772 Lattice Constants: 2.744157382945307 2.240594982593354 [ { "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" 2.744157382945307 "source-unit" "angstrom" } "c" { "source-value" 2.240594982593354 "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" 0.852213675780772 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "O" "O" ] } "a" { "source-value" 2.744157382945307 "source-unit" "angstrom" } "c" { "source-value" 2.240594982593354 "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" } } ]