Element = Lattice = Model = Element: Ag Lattice: hcp Model: Pair_Morse_Shifted_GirifalcoWeizer_HighCutoff_Ag__MO_111986436268_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: -2.914442 Iterations: 36 Function evaluations: 75 Tmp Lattice Constants: [ 2.89600467] Tmp Energy: -2.91444193466 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -2.914442 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [ 2.89600466] Tmp Energy: -2.91444193466 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -2.914442 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [ 2.89600468] Tmp Energy: -2.91444193466 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -2.914442 Iterations: 32 Function evaluations: 68 Tmp Lattice Constants: [ 2.89600467] Tmp Energy: -2.91444193466 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -2.914442 Iterations: 33 Function evaluations: 71 Tmp Lattice Constants: [ 2.89600466] Tmp Energy: -2.91444193466 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.8960046675696511, 3.7833246550741699] Optimization terminated successfully. Current function value: -2.924045 Iterations: 76 Function evaluations: 157 Tmp Lattice Constants: [ 2.86063195 4.83932912] Tmp Energy: -2.92404542669 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.8960046675696511, 4.019782446016305] Optimization terminated successfully. Current function value: -2.924045 Iterations: 74 Function evaluations: 153 Tmp Lattice Constants: [ 2.86063192 4.83932912] Tmp Energy: -2.92404542669 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.8960046675696511, 4.2562402369584413] Optimization terminated successfully. Current function value: -2.924045 Iterations: 77 Function evaluations: 159 Tmp Lattice Constants: [ 2.86063197 4.83932913] Tmp Energy: -2.92404542669 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.8960046675696511, 4.4926980279005768] Optimization terminated successfully. Current function value: -2.924045 Iterations: 67 Function evaluations: 142 Tmp Lattice Constants: [ 2.86063192 4.83932918] Tmp Energy: -2.92404542669 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.8960046675696511, 4.7291558188427123] Optimization terminated successfully. Current function value: -2.924045 Iterations: 63 Function evaluations: 139 Tmp Lattice Constants: [ 2.86063193 4.83932911] Tmp Energy: -2.92404542669 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.8960046675696511, 4.9656136097848478] Optimization terminated successfully. Current function value: -2.924045 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [ 2.86063196 4.83932917] Tmp Energy: -2.92404542669 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.8960046675696511, 5.2020714007269842] Optimization terminated successfully. Current function value: -2.924045 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [ 2.86063194 4.8393291 ] Tmp Energy: -2.92404542669 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.8960046675696511, 5.4385291916691187] Optimization terminated successfully. Current function value: -2.924045 Iterations: 65 Function evaluations: 145 Tmp Lattice Constants: [ 2.86063195 4.83932907] Tmp Energy: -2.92404542669 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.8960046675696511, 5.6749869826112542] Optimization terminated successfully. Current function value: -2.924045 Iterations: 67 Function evaluations: 150 Tmp Lattice Constants: [ 2.86063196 4.8393292 ] Tmp Energy: -2.92404542669 -------- Lattice Constants: [ 2.86063195 4.83932912] Energy: -2.92404542669 Lattice Constants: 2.86063194793 4.83932911776 [ { "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" [ "Ag" "Ag" ] } "a" { "source-value" 2.8606319479264402 "source-unit" "angstrom" } "c" { "source-value" 4.8393291177647235 "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" 2.92404542669391 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ag" "Ag" ] } "a" { "source-value" 2.8606319479264402 "source-unit" "angstrom" } "c" { "source-value" 4.8393291177647235 "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" } } ]