Element = Lattice = Model = Element: Ar Lattice: hcp Model: Morse_SigmoidalSmoothed_Jelinek_1972_Ar__MO_071460865933_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: -0.000057 Iterations: 37 Function evaluations: 78 Tmp Lattice Constants: [3.72012961] Tmp Energy: -5.676890226186829e-05 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.25] Optimization terminated successfully. Current function value: -0.000057 Iterations: 40 Function evaluations: 87 Tmp Lattice Constants: [3.7201296] Tmp Energy: -5.676890226186842e-05 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.5] Optimization terminated successfully. Current function value: -0.000057 Iterations: 38 Function evaluations: 79 Tmp Lattice Constants: [3.72012959] Tmp Energy: -5.6768902261868384e-05 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [2.75] Optimization terminated successfully. Current function value: -0.000057 Iterations: 36 Function evaluations: 77 Tmp Lattice Constants: [3.72012957] Tmp Energy: -5.6768902261868404e-05 -------- Simplex search starting from: 5.0 * 0 Simplex search starting from: [3.0] Optimization terminated successfully. Current function value: -0.000057 Iterations: 36 Function evaluations: 79 Tmp Lattice Constants: [3.72012958] Tmp Energy: -5.676890226186838e-05 -------- Relaxation with c/a ratio relaxed Simplex search starting from c/a ratio: 1.633 * 0.8 Simplex search starting from: [3.7201295984443288, 4.859956956380526] Optimization terminated successfully. Current function value: -0.000057 Iterations: 71 Function evaluations: 147 Tmp Lattice Constants: [3.72106738 6.07188185] Tmp Energy: -5.676902218576363e-05 -------- Simplex search starting from c/a ratio: 1.633 * 0.85 Simplex search starting from: [3.7201295984443288, 5.163704266154308] Optimization terminated successfully. Current function value: -0.000057 Iterations: 79 Function evaluations: 171 Tmp Lattice Constants: [3.72106738 6.07188191] Tmp Energy: -5.67690221857637e-05 -------- Simplex search starting from c/a ratio: 1.633 * 0.9 Simplex search starting from: [3.7201295984443288, 5.467451575928092] Optimization terminated successfully. Current function value: -0.000057 Iterations: 67 Function evaluations: 143 Tmp Lattice Constants: [3.72106737 6.07188191] Tmp Energy: -5.676902218576366e-05 -------- Simplex search starting from c/a ratio: 1.633 * 0.95 Simplex search starting from: [3.7201295984443288, 5.771198885701875] Optimization terminated successfully. Current function value: -0.000057 Iterations: 75 Function evaluations: 157 Tmp Lattice Constants: [3.72106738 6.07188192] Tmp Energy: -5.676902218576367e-05 -------- Simplex search starting from c/a ratio: 1.633 * 1.0 Simplex search starting from: [3.7201295984443288, 6.074946195475658] Optimization terminated successfully. Current function value: -0.000057 Iterations: 67 Function evaluations: 146 Tmp Lattice Constants: [3.72106739 6.07188188] Tmp Energy: -5.676902218576368e-05 -------- Simplex search starting from c/a ratio: 1.633 * 1.05 Simplex search starting from: [3.7201295984443288, 6.378693505249441] Optimization terminated successfully. Current function value: -0.000057 Iterations: 67 Function evaluations: 147 Tmp Lattice Constants: [3.72106736 6.0718819 ] Tmp Energy: -5.6769022185763715e-05 -------- Simplex search starting from c/a ratio: 1.633 * 1.1 Simplex search starting from: [3.7201295984443288, 6.682440815023224] Optimization terminated successfully. Current function value: -0.000057 Iterations: 74 Function evaluations: 155 Tmp Lattice Constants: [3.72106738 6.07188186] Tmp Energy: -5.676902218576365e-05 -------- Simplex search starting from c/a ratio: 1.633 * 1.15 Simplex search starting from: [3.7201295984443288, 6.986188124797006] Optimization terminated successfully. Current function value: -0.000057 Iterations: 73 Function evaluations: 154 Tmp Lattice Constants: [3.72106738 6.07188193] Tmp Energy: -5.676902218576367e-05 -------- Simplex search starting from c/a ratio: 1.633 * 1.2 Simplex search starting from: [3.7201295984443288, 7.289935434570789] Optimization terminated successfully. Current function value: -0.000057 Iterations: 73 Function evaluations: 155 Tmp Lattice Constants: [3.72106734 6.0718819 ] Tmp Energy: -5.676902218576366e-05 -------- Lattice Constants: [3.72106736 6.0718819 ] Energy: -5.6769022185763715e-05 Lattice Constants: 3.72106736268623 6.071881897989323 [ { "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" [ "Ar" "Ar" ] } "a" { "source-value" 3.72106736268623 "source-unit" "angstrom" } "c" { "source-value" 6.071881897989323 "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" 5.6769022185763715e-05 "source-unit" "eV" } "short-name" { "source-value" [ "hcp" ] } "species" { "source-value" [ "Ar" "Ar" ] } "a" { "source-value" 3.72106736268623 "source-unit" "angstrom" } "c" { "source-value" 6.071881897989323 "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" } } ]