Element = Lattice = Model = Element: U Lattice: hcp Model: Sim_LAMMPS_ADP_TseplyaevStarikova_2016_UN__SM_474015477315_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: -5.066978 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [2.99472923] Tmp Energy: -5.066977597288095 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -5.066978 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [2.99472923] Tmp Energy: -5.066977597288091 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -5.066978 Iterations: 37 Function evaluations: 77 Tmp Lattice Constants: [2.99472923] Tmp Energy: -5.06697759728809 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -5.066978 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [2.99472922] Tmp Energy: -5.066977597288099 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -5.066978 Iterations: 33 Function evaluations: 70 Tmp Lattice Constants: [2.99472923] Tmp Energy: -5.066977597288097 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [2.9947292160242807, 3.9122978651011118] Optimization terminated successfully. Current function value: -5.118049 Iterations: 73 Function evaluations: 151 Tmp Lattice Constants: [3.45829228 3.73156232] Tmp Energy: -5.118048782177996 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [2.9947292160242807, 4.156816481669931] Optimization terminated successfully. Current function value: -5.088442 Iterations: 76 Function evaluations: 160 Tmp Lattice Constants: [3.14446778 4.61700416] Tmp Energy: -5.088442067224834 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [2.9947292160242807, 4.401335098238751] Optimization terminated successfully. Current function value: -5.088442 Iterations: 71 Function evaluations: 148 Tmp Lattice Constants: [3.14446778 4.61700417] Tmp Energy: -5.088442067224836 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [2.9947292160242807, 4.64585371480757] Optimization terminated successfully. Current function value: -5.088442 Iterations: 69 Function evaluations: 153 Tmp Lattice Constants: [3.14446783 4.61700409] Tmp Energy: -5.088442067224833 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [2.9947292160242807, 4.89037233137639] Optimization terminated successfully. Current function value: -5.069886 Iterations: 70 Function evaluations: 146 Tmp Lattice Constants: [2.92996305 5.10449881] Tmp Energy: -5.069885753780349 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [2.9947292160242807, 5.134890947945209] Optimization terminated successfully. Current function value: -5.069886 Iterations: 68 Function evaluations: 153 Tmp Lattice Constants: [2.92996306 5.10449882] Tmp Energy: -5.0698857537803415 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [2.9947292160242807, 5.379409564514029] Optimization terminated successfully. Current function value: -5.072684 Iterations: 73 Function evaluations: 157 Tmp Lattice Constants: [2.86498247 5.50741762] Tmp Energy: -5.07268400335421 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [2.9947292160242807, 5.623928181082848] Optimization terminated successfully. Current function value: -5.072684 Iterations: 76 Function evaluations: 167 Tmp Lattice Constants: [2.86498248 5.50741759] Tmp Energy: -5.07268400335421 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [2.9947292160242807, 5.868446797651667] Optimization terminated successfully. Current function value: -5.072684 Iterations: 76 Function evaluations: 160 Tmp Lattice Constants: [2.86498248 5.50741759] Tmp Energy: -5.072684003354209 -------- Lattice Constants: [3.45829228 3.73156232] Energy: -5.118048782177996 Lattice Constants: 3.458292279510852 3.731562318796604 [ { "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" [ "U" "U" ] } "a" { "source-value" 3.458292279510852 "source-unit" "angstrom" } "c" { "source-value" 3.731562318796604 "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" 5.118048782177996 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "U" "U" ] } "a" { "source-value" 3.458292279510852 "source-unit" "angstrom" } "c" { "source-value" 3.731562318796604 "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" } } ]