Element = Lattice = Model = Element: Gd Lattice: hcp Model: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 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: -17.483198 Iterations: 39 Function evaluations: 82 Tmp Lattice Constants: [3.81246969] Tmp Energy: -17.48319842723208 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -17.483198 Iterations: 40 Function evaluations: 86 Tmp Lattice Constants: [3.81246968] Tmp Energy: -17.483198427232043 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -17.483198 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [3.81246972] Tmp Energy: -17.4831984272321 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -17.483198 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [3.81246972] Tmp Energy: -17.483198427232104 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -17.483198 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [3.81246972] Tmp Energy: -17.4831984272321 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.8124697241932193, 4.980589591510775] Optimization terminated successfully. Current function value: -17.483198 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [3.81244434 6.22581984] Tmp Energy: -17.48319845734977 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.8124697241932193, 5.291876440980198] Optimization terminated successfully. Current function value: -17.483198 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [3.81244432 6.22581985] Tmp Energy: -17.483198457349747 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.8124697241932193, 5.603163290449622] Optimization terminated successfully. Current function value: -17.483198 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [3.81244435 6.2258197 ] Tmp Energy: -17.48319845734979 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.8124697241932193, 5.914450139919045] Optimization terminated successfully. Current function value: -17.483198 Iterations: 64 Function evaluations: 144 Tmp Lattice Constants: [3.81244436 6.22581974] Tmp Energy: -17.483198457349815 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.8124697241932193, 6.225736989388468] Optimization terminated successfully. Current function value: -17.483198 Iterations: 67 Function evaluations: 145 Tmp Lattice Constants: [3.81244435 6.22581973] Tmp Energy: -17.483198457349758 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.8124697241932193, 6.537023838857892] Optimization terminated successfully. Current function value: -17.483198 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [3.81244436 6.22581978] Tmp Energy: -17.48319845734981 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.8124697241932193, 6.848310688327316] Optimization terminated successfully. Current function value: -17.483198 Iterations: 72 Function evaluations: 151 Tmp Lattice Constants: [3.81244435 6.22581971] Tmp Energy: -17.483198457349765 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.8124697241932193, 7.1595975377967385] Optimization terminated successfully. Current function value: -17.483198 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [3.81244433 6.22581973] Tmp Energy: -17.483198457349758 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.8124697241932193, 7.470884387266162] Optimization terminated successfully. Current function value: -17.483198 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [3.81244434 6.22581978] Tmp Energy: -17.48319845734986 -------- Lattice Constants: [3.81244434 6.22581978] Energy: -17.48319845734986 Lattice Constants: 3.8124443404302473 6.225819778141866 [ { "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" [ "Gd" "Gd" ] } "a" { "source-value" 3.8124443404302473 "source-unit" "angstrom" } "c" { "source-value" 6.225819778141866 "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" 17.48319845734986 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Gd" "Gd" ] } "a" { "source-value" 3.8124443404302473 "source-unit" "angstrom" } "c" { "source-value" 6.225819778141866 "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" } } ]