Element = Lattice = Model = Element: U Lattice: hcp Model: Sim_LAMMPS_MEAM_FernandezPascuet_2014_U__SM_176800861722_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: -5.278385 Iterations: 36 Function evaluations: 81 Tmp Lattice Constants: [3.17280194] Tmp Energy: -5.27838520918423 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -5.278385 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.17280194] Tmp Energy: -5.278385209184241 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -5.278385 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [3.17280193] Tmp Energy: -5.278385209184259 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -5.278385 Iterations: 34 Function evaluations: 76 Tmp Lattice Constants: [3.17280192] Tmp Energy: -5.2783852091842824 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -5.278385 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [3.17280196] Tmp Energy: -5.2783852091842425 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.1728019176633104, 4.14493106837284] Optimization terminated successfully. Current function value: -5.291776 Iterations: 77 Function evaluations: 162 Tmp Lattice Constants: [2.99030341 5.72958589] Tmp Energy: -5.291775661783728 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.1728019176633104, 4.403989260146143] Optimization terminated successfully. Current function value: -5.291776 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [2.99030341 5.72958589] Tmp Energy: -5.291775661783728 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.1728019176633104, 4.663047451919446] Optimization terminated successfully. Current function value: -5.291776 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [2.9903034 5.72958594] Tmp Energy: -5.291775661783728 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.1728019176633104, 4.922105643692748] Optimization terminated successfully. Current function value: -5.291776 Iterations: 79 Function evaluations: 168 Tmp Lattice Constants: [2.99030342 5.72958589] Tmp Energy: -5.291775661783728 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.1728019176633104, 5.181163835466051] Optimization terminated successfully. Current function value: -5.291776 Iterations: 65 Function evaluations: 141 Tmp Lattice Constants: [2.99030338 5.72958594] Tmp Energy: -5.291775661783727 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.1728019176633104, 5.440222027239353] Optimization terminated successfully. Current function value: -5.291776 Iterations: 71 Function evaluations: 147 Tmp Lattice Constants: [2.99030341 5.7295859 ] Tmp Energy: -5.291775661783728 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.1728019176633104, 5.699280219012656] Optimization terminated successfully. Current function value: -5.291776 Iterations: 68 Function evaluations: 147 Tmp Lattice Constants: [2.9903034 5.72958593] Tmp Energy: -5.291775661783728 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.1728019176633104, 5.958338410785958] Optimization terminated successfully. Current function value: -5.291776 Iterations: 72 Function evaluations: 150 Tmp Lattice Constants: [2.99030338 5.72958602] Tmp Energy: -5.291775661783727 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.1728019176633104, 6.217396602559261] Optimization terminated successfully. Current function value: -5.291776 Iterations: 80 Function evaluations: 164 Tmp Lattice Constants: [2.99030341 5.72958591] Tmp Energy: -5.291775661783729 -------- Lattice Constants: [2.99030341 5.72958591] Energy: -5.291775661783729 Lattice Constants: 2.9903034068376484 5.729585911893436 [ { "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" 2.9903034068376484 "source-unit" "angstrom" } "c" { "source-value" 5.729585911893436 "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" 5.291775661783729 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "U" "U" ] } "a" { "source-value" 2.9903034068376484 "source-unit" "angstrom" } "c" { "source-value" 5.729585911893436 "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" } } ]