Element = Lattice = Model = Element: Ra Lattice: hcp Model: LennardJones612_UniversalShifted__MO_959249795837_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: -13.199111 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [4.36464617] Tmp Energy: -13.1991105593 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -13.199111 Iterations: 40 Function evaluations: 85 Tmp Lattice Constants: [4.36464613] Tmp Energy: -13.1991105593 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -13.199111 Iterations: 40 Function evaluations: 85 Tmp Lattice Constants: [4.36464617] Tmp Energy: -13.1991105593 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -13.199111 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [4.36464615] Tmp Energy: -13.1991105593 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -13.199111 Iterations: 38 Function evaluations: 84 Tmp Lattice Constants: [4.36464615] Tmp Energy: -13.1991105593 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [4.364646169589832, 5.7019498790870315] Optimization terminated successfully. Current function value: -13.410354 Iterations: 73 Function evaluations: 159 Tmp Lattice Constants: [4.27765324 7.35744551] Tmp Energy: -13.4103535463 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [4.364646169589832, 6.05832174652997] Optimization terminated successfully. Current function value: -13.410354 Iterations: 78 Function evaluations: 160 Tmp Lattice Constants: [4.27765324 7.35744535] Tmp Energy: -13.4103535463 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [4.364646169589832, 6.41469361397291] Optimization terminated successfully. Current function value: -13.410354 Iterations: 71 Function evaluations: 150 Tmp Lattice Constants: [4.27765321 7.35744545] Tmp Energy: -13.4103535463 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [4.364646169589832, 6.771065481415849] Optimization terminated successfully. Current function value: -13.410354 Iterations: 69 Function evaluations: 149 Tmp Lattice Constants: [4.27765327 7.35744547] Tmp Energy: -13.4103535463 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [4.364646169589832, 7.1274373488587885] Optimization terminated successfully. Current function value: -13.410354 Iterations: 65 Function evaluations: 142 Tmp Lattice Constants: [4.27765322 7.35744553] Tmp Energy: -13.4103535463 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [4.364646169589832, 7.4838092163017285] Optimization terminated successfully. Current function value: -13.410354 Iterations: 68 Function evaluations: 149 Tmp Lattice Constants: [4.27765321 7.3574455 ] Tmp Energy: -13.4103535463 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [4.364646169589832, 7.840181083744668] Optimization terminated successfully. Current function value: -13.410354 Iterations: 71 Function evaluations: 153 Tmp Lattice Constants: [4.27765322 7.35744559] Tmp Energy: -13.4103535463 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [4.364646169589832, 8.196552951187606] Optimization terminated successfully. Current function value: -13.410354 Iterations: 74 Function evaluations: 157 Tmp Lattice Constants: [4.27765323 7.35744553] Tmp Energy: -13.4103535463 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [4.364646169589832, 8.552924818630546] Optimization terminated successfully. Current function value: -13.410354 Iterations: 74 Function evaluations: 158 Tmp Lattice Constants: [4.27765318 7.35744545] Tmp Energy: -13.4103535463 -------- Lattice Constants: [4.27765322 7.35744553] Energy: -13.4103535463 Lattice Constants: 4.27765322437 7.35744553064 [ { "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" [ "Ra" "Ra" ] } "a" { "source-value" 4.277653224371303 "source-unit" "angstrom" } "c" { "source-value" 7.357445530636564 "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" 13.410353546336545 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ra" "Ra" ] } "a" { "source-value" 4.277653224371303 "source-unit" "angstrom" } "c" { "source-value" 7.357445530636564 "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" } } ]