Element = Lattice = Model = Element: Er 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: -6.151761 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [3.67631632] Tmp Energy: -6.15176068818452 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -6.151761 Iterations: 40 Function evaluations: 86 Tmp Lattice Constants: [3.67631634] Tmp Energy: -6.1517606881844955 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -6.151761 Iterations: 38 Function evaluations: 83 Tmp Lattice Constants: [3.67631632] Tmp Energy: -6.151760688184508 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -6.151761 Iterations: 36 Function evaluations: 78 Tmp Lattice Constants: [3.67631632] Tmp Energy: -6.1517606881845115 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -6.151761 Iterations: 35 Function evaluations: 76 Tmp Lattice Constants: [3.67631632] Tmp Energy: -6.15176068818451 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.6763163216412105, 4.802719531246148] Optimization terminated successfully. Current function value: -6.151761 Iterations: 71 Function evaluations: 154 Tmp Lattice Constants: [3.67629188 6.00347925] Tmp Energy: -6.151760698781926 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.6763163216412105, 5.102889501949032] Optimization terminated successfully. Current function value: -6.151761 Iterations: 71 Function evaluations: 151 Tmp Lattice Constants: [3.67629186 6.00347932] Tmp Energy: -6.151760698781921 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.6763163216412105, 5.4030594726519166] Optimization terminated successfully. Current function value: -6.151761 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [3.67629192 6.00347913] Tmp Energy: -6.151760698781913 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.6763163216412105, 5.7032294433548] Optimization terminated successfully. Current function value: -6.151761 Iterations: 68 Function evaluations: 151 Tmp Lattice Constants: [3.67629187 6.00347925] Tmp Energy: -6.151760698781934 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.6763163216412105, 6.003399414057685] Optimization terminated successfully. Current function value: -6.151761 Iterations: 66 Function evaluations: 140 Tmp Lattice Constants: [3.67629187 6.00347919] Tmp Energy: -6.15176069878193 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.6763163216412105, 6.30356938476057] Optimization terminated successfully. Current function value: -6.151761 Iterations: 79 Function evaluations: 162 Tmp Lattice Constants: [3.67629187 6.00347929] Tmp Energy: -6.1517606987819144 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.6763163216412105, 6.603739355463454] Optimization terminated successfully. Current function value: -6.151761 Iterations: 70 Function evaluations: 150 Tmp Lattice Constants: [3.67629185 6.00347926] Tmp Energy: -6.151760698781926 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.6763163216412105, 6.903909326166337] Optimization terminated successfully. Current function value: -6.151761 Iterations: 71 Function evaluations: 157 Tmp Lattice Constants: [3.67629187 6.00347923] Tmp Energy: -6.151760698781951 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.6763163216412105, 7.204079296869222] Optimization terminated successfully. Current function value: -6.151761 Iterations: 76 Function evaluations: 159 Tmp Lattice Constants: [3.67629184 6.00347922] Tmp Energy: -6.151760698781925 -------- Lattice Constants: [3.67629187 6.00347923] Energy: -6.151760698781951 Lattice Constants: 3.6762918682327186 6.00347923421659 [ { "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" [ "Er" "Er" ] } "a" { "source-value" 3.6762918682327186 "source-unit" "angstrom" } "c" { "source-value" 6.00347923421659 "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" 6.151760698781951 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Er" "Er" ] } "a" { "source-value" 3.6762918682327186 "source-unit" "angstrom" } "c" { "source-value" 6.00347923421659 "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" } } ]