Element = Lattice = Model = Element: Lu 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: -11.062162 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [3.69316298] Tmp Energy: -11.0621617506 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -11.062162 Iterations: 40 Function evaluations: 88 Tmp Lattice Constants: [3.69316298] Tmp Energy: -11.0621617506 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -11.062162 Iterations: 38 Function evaluations: 81 Tmp Lattice Constants: [3.69316299] Tmp Energy: -11.0621617506 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -11.062162 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [3.69316299] Tmp Energy: -11.0621617506 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -11.062162 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [3.69316303] Tmp Energy: -11.0621617506 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.6931629851460457, 4.824727920288929] Optimization terminated successfully. Current function value: -11.239204 Iterations: 79 Function evaluations: 167 Tmp Lattice Constants: [3.61955355 6.22553224] Tmp Energy: -11.2392043745 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.6931629851460457, 5.126273415306986] Optimization terminated successfully. Current function value: -11.239204 Iterations: 76 Function evaluations: 158 Tmp Lattice Constants: [3.61955355 6.22553222] Tmp Energy: -11.2392043745 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.6931629851460457, 5.427818910325045] Optimization terminated successfully. Current function value: -11.239204 Iterations: 71 Function evaluations: 146 Tmp Lattice Constants: [3.61955354 6.22553226] Tmp Energy: -11.2392043745 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.6931629851460457, 5.7293644053431025] Optimization terminated successfully. Current function value: -11.239204 Iterations: 70 Function evaluations: 149 Tmp Lattice Constants: [3.61955357 6.22553219] Tmp Energy: -11.2392043745 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.6931629851460457, 6.030909900361161] Optimization terminated successfully. Current function value: -11.239204 Iterations: 67 Function evaluations: 144 Tmp Lattice Constants: [3.61955359 6.22553217] Tmp Energy: -11.2392043745 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.6931629851460457, 6.3324553953792195] Optimization terminated successfully. Current function value: -11.239204 Iterations: 68 Function evaluations: 145 Tmp Lattice Constants: [3.61955357 6.22553221] Tmp Energy: -11.2392043745 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.6931629851460457, 6.634000890397278] Optimization terminated successfully. Current function value: -11.239204 Iterations: 74 Function evaluations: 154 Tmp Lattice Constants: [3.6195536 6.2255322] Tmp Energy: -11.2392043745 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.6931629851460457, 6.935546385415335] Optimization terminated successfully. Current function value: -11.239204 Iterations: 78 Function evaluations: 161 Tmp Lattice Constants: [3.61955361 6.2255322 ] Tmp Energy: -11.2392043745 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.6931629851460457, 7.237091880433393] Optimization terminated successfully. Current function value: -11.239204 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [3.61955358 6.22553227] Tmp Energy: -11.2392043745 -------- Lattice Constants: [3.61955355 6.22553222] Energy: -11.2392043745 Lattice Constants: 3.61955355273 6.22553222103 [ { "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" [ "Lu" "Lu" ] } "a" { "source-value" 3.6195535527285023 "source-unit" "angstrom" } "c" { "source-value" 6.225532221034985 "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" 11.239204374489926 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Lu" "Lu" ] } "a" { "source-value" 3.6195535527285023 "source-unit" "angstrom" } "c" { "source-value" 6.225532221034985 "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" } } ]