Element = Lattice = Model = Element: O Lattice: hcp Model: Tersoff_LAMMPS_ErhartJuslinGoy_2006_ZnO__MO_616776018688_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: -0.306577 Iterations: 34 Function evaluations: 69 Tmp Lattice Constants: [2.41381408] Tmp Energy: -0.30657694591822443 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.306577 Iterations: 32 Function evaluations: 67 Tmp Lattice Constants: [2.41381407] Tmp Energy: -0.3065769459182244 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.306577 Iterations: 34 Function evaluations: 71 Tmp Lattice Constants: [2.41381408] Tmp Energy: -0.30657694591822415 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.306577 Iterations: 34 Function evaluations: 69 Tmp Lattice Constants: [2.41381408] Tmp Energy: -0.3065769459182242 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: 0.000000 Iterations: 32 Function evaluations: 95 Tmp Lattice Constants: [3.] Tmp Energy: 0.0 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.4138140777125967, 3.1533935063160765] Optimization terminated successfully. Current function value: -0.416595 Iterations: 84 Function evaluations: 166 Tmp Lattice Constants: [2.9319933 2.64917523] Tmp Energy: -0.41659548892121334 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.4138140777125967, 3.350480600460831] Optimization terminated successfully. Current function value: -0.416595 Iterations: 79 Function evaluations: 161 Tmp Lattice Constants: [2.93199329 2.64917523] Tmp Energy: -0.4165954889212133 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.4138140777125967, 3.547567694605586] Optimization terminated successfully. Current function value: -0.416595 Iterations: 79 Function evaluations: 164 Tmp Lattice Constants: [2.93199329 2.64917523] Tmp Energy: -0.4165954889212133 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.4138140777125967, 3.7446547887503403] Optimization terminated successfully. Current function value: -0.416595 Iterations: 95 Function evaluations: 191 Tmp Lattice Constants: [2.93199328 2.64917523] Tmp Energy: -0.41659548892121323 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.4138140777125967, 3.941741882895095] Optimization terminated successfully. Current function value: -0.461393 Iterations: 89 Function evaluations: 202 Tmp Lattice Constants: [2.12149815 4.85448622] Tmp Energy: -0.4613927708475233 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.4138140777125967, 4.13882897703985] Optimization terminated successfully. Current function value: -0.461393 Iterations: 86 Function evaluations: 211 Tmp Lattice Constants: [2.12149815 5.05876451] Tmp Energy: -0.4613927708475232 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.4138140777125967, 4.335916071184605] Optimization terminated successfully. Current function value: -0.461393 Iterations: 75 Function evaluations: 178 Tmp Lattice Constants: [2.12149816 4.78188427] Tmp Energy: -0.46139277084752284 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.4138140777125967, 4.533003165329359] Optimization terminated successfully. Current function value: -0.461393 Iterations: 85 Function evaluations: 196 Tmp Lattice Constants: [2.12149816 4.92182975] Tmp Energy: -0.46139277084752317 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.4138140777125967, 4.730090259474114] Optimization terminated successfully. Current function value: -0.461393 Iterations: 81 Function evaluations: 198 Tmp Lattice Constants: [2.12149815 4.96586325] Tmp Energy: -0.4613927708475234 -------- Lattice Constants: [2.12149815 4.96586325] Energy: -0.4613927708475234 Lattice Constants: 2.1214981490658937 4.965863247059199 [ { "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" 2.1214981490658937 "source-unit" "angstrom" } "c" { "source-value" 4.965863247059199 "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" 0.4613927708475234 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "O" "O" ] } "a" { "source-value" 2.1214981490658937 "source-unit" "angstrom" } "c" { "source-value" 4.965863247059199 "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" } } ]