Element = Lattice = Model = Element: Y 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: -21.301898 Iterations: 37 Function evaluations: 79 Tmp Lattice Constants: [3.75241833] Tmp Energy: -21.3018983503 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -21.301898 Iterations: 40 Function evaluations: 87 Tmp Lattice Constants: [3.75241834] Tmp Energy: -21.3018983503 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -21.301898 Iterations: 38 Function evaluations: 82 Tmp Lattice Constants: [3.75241836] Tmp Energy: -21.3018983503 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -21.301898 Iterations: 37 Function evaluations: 80 Tmp Lattice Constants: [3.75241834] Tmp Energy: -21.3018983503 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -21.301898 Iterations: 37 Function evaluations: 81 Tmp Lattice Constants: [3.75241835] Tmp Energy: -21.3018983503 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.7524183614877984, 4.902138819784332] Optimization terminated successfully. Current function value: -21.642821 Iterations: 78 Function evaluations: 168 Tmp Lattice Constants: [3.67762792 6.32541843] Tmp Energy: -21.64282106 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.7524183614877984, 5.208522496020852] Optimization terminated successfully. Current function value: -21.642821 Iterations: 73 Function evaluations: 152 Tmp Lattice Constants: [3.67762792 6.32541848] Tmp Energy: -21.64282106 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.7524183614877984, 5.514906172257373] Optimization terminated successfully. Current function value: -21.642821 Iterations: 73 Function evaluations: 156 Tmp Lattice Constants: [3.67762788 6.32541848] Tmp Energy: -21.64282106 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.7524183614877984, 5.821289848493893] Optimization terminated successfully. Current function value: -21.642821 Iterations: 68 Function evaluations: 148 Tmp Lattice Constants: [3.6776279 6.32541846] Tmp Energy: -21.64282106 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.7524183614877984, 6.127673524730414] Optimization terminated successfully. Current function value: -21.642821 Iterations: 70 Function evaluations: 151 Tmp Lattice Constants: [3.67762789 6.32541847] Tmp Energy: -21.64282106 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.7524183614877984, 6.434057200966936] Optimization terminated successfully. Current function value: -21.642821 Iterations: 65 Function evaluations: 138 Tmp Lattice Constants: [3.6776279 6.32541846] Tmp Energy: -21.64282106 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.7524183614877984, 6.740440877203456] Optimization terminated successfully. Current function value: -21.642821 Iterations: 74 Function evaluations: 160 Tmp Lattice Constants: [3.6776279 6.32541841] Tmp Energy: -21.64282106 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.7524183614877984, 7.046824553439976] Optimization terminated successfully. Current function value: -21.642821 Iterations: 68 Function evaluations: 151 Tmp Lattice Constants: [3.6776279 6.32541842] Tmp Energy: -21.64282106 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.7524183614877984, 7.353208229676497] Optimization terminated successfully. Current function value: -21.642821 Iterations: 83 Function evaluations: 175 Tmp Lattice Constants: [3.67762791 6.32541844] Tmp Energy: -21.64282106 -------- Lattice Constants: [3.67762791 6.32541844] Energy: -21.64282106 Lattice Constants: 3.67762790528 6.32541844404 [ { "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" [ "Y" "Y" ] } "a" { "source-value" 3.6776279052824634 "source-unit" "angstrom" } "c" { "source-value" 6.325418444037007 "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" 21.64282105996494 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Y" "Y" ] } "a" { "source-value" 3.6776279052824634 "source-unit" "angstrom" } "c" { "source-value" 6.325418444037007 "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" } } ]