Element = Lattice = Model = Element: Cm 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: -14.585437 Iterations: 38 Function evaluations: 80 Tmp Lattice Constants: [3.33767517] Tmp Energy: -14.5854372052 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -14.585437 Iterations: 38 Function evaluations: 78 Tmp Lattice Constants: [3.33767515] Tmp Energy: -14.5854372052 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -14.585437 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [3.33767521] Tmp Energy: -14.5854372052 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -14.585437 Iterations: 36 Function evaluations: 76 Tmp Lattice Constants: [3.33767518] Tmp Energy: -14.5854372052 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -14.585437 Iterations: 33 Function evaluations: 72 Tmp Lattice Constants: [3.33767516] Tmp Energy: -14.5854372052 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.3376751458738, 4.360320551765452] Optimization terminated successfully. Current function value: -14.818867 Iterations: 78 Function evaluations: 165 Tmp Lattice Constants: [3.27115108 5.62628946] Tmp Energy: -14.8188673767 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.3376751458738, 4.632840586250792] Optimization terminated successfully. Current function value: -14.818867 Iterations: 78 Function evaluations: 163 Tmp Lattice Constants: [3.27115108 5.62628947] Tmp Energy: -14.8188673767 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.3376751458738, 4.9053606207361335] Optimization terminated successfully. Current function value: -14.818867 Iterations: 66 Function evaluations: 143 Tmp Lattice Constants: [3.27115105 5.62628949] Tmp Energy: -14.8188673767 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.3376751458738, 5.177880655221474] Optimization terminated successfully. Current function value: -14.818867 Iterations: 73 Function evaluations: 153 Tmp Lattice Constants: [3.27115108 5.62628955] Tmp Energy: -14.8188673767 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.3376751458738, 5.4504006897068145] Optimization terminated successfully. Current function value: -14.818867 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [3.27115109 5.62628952] Tmp Energy: -14.8188673767 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.3376751458738, 5.722920724192155] Optimization terminated successfully. Current function value: -14.818867 Iterations: 68 Function evaluations: 146 Tmp Lattice Constants: [3.27115107 5.62628956] Tmp Energy: -14.8188673767 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.3376751458738, 5.995440758677496] Optimization terminated successfully. Current function value: -14.818867 Iterations: 70 Function evaluations: 152 Tmp Lattice Constants: [3.27115107 5.62628951] Tmp Energy: -14.8188673767 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.3376751458738, 6.267960793162836] Optimization terminated successfully. Current function value: -14.818867 Iterations: 66 Function evaluations: 147 Tmp Lattice Constants: [3.27115107 5.62628946] Tmp Energy: -14.8188673767 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.3376751458738, 6.540480827648177] Optimization terminated successfully. Current function value: -14.818867 Iterations: 78 Function evaluations: 162 Tmp Lattice Constants: [3.27115106 5.62628949] Tmp Energy: -14.8188673767 -------- Lattice Constants: [3.27115108 5.62628947] Energy: -14.8188673767 Lattice Constants: 3.27115107886 5.6262894741 [ { "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" [ "Cm" "Cm" ] } "a" { "source-value" 3.2711510788633893 "source-unit" "angstrom" } "c" { "source-value" 5.62628947409516 "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" 14.81886737674137 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Cm" "Cm" ] } "a" { "source-value" 3.2711510788633893 "source-unit" "angstrom" } "c" { "source-value" 5.62628947409516 "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" } } ]