----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 11:43:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.706226925176250 -7.342901979999998 0.000000000000000 b 4.706226925176250 7.342901979999998 0.000000000000000 c -2.912352324772973 0.000000000000000 11.317206345495959 Atomic positions (fractional): *1 Ba 0.57616379961855 0.31847870756055 0.02033333523143 137.327 *2 Ba 0.79985034631852 0.20014965368148 0.75000000000000 137.327 *3 Ba 0.07422550123156 0.22859748902397 0.13288668028684 137.327 4 Ba 0.77140251097603 0.92577449876844 0.36711331971316 137.327 5 Ba 0.42383620038145 0.68152129243945 0.97966666476857 137.327 6 Ba 0.20014965368148 0.79985034631852 0.25000000000000 137.327 7 Ba 0.22859748902397 0.07422550123156 0.63288668028684 137.327 8 Ba 0.92577449876844 0.77140251097603 0.86711331971316 137.327 9 Ba 0.31847870756055 0.57616379961855 0.52033333523143 137.327 10 Ba 0.68152129243945 0.42383620038145 0.47966666476857 137.327 *11 Si 0.42207162746835 0.57792837253165 0.25000000000000 28.085 12 Si 0.57792837253165 0.42207162746835 0.75000000000000 28.085 *13 Cl 0.85420939584182 0.79777512040342 0.13224859502105 35.453 *14 Cl 0.28142526186164 0.98166079923715 0.04858963520455 35.453 15 Cl 0.98166079923715 0.28142526186164 0.54858963520455 35.453 16 Cl 0.14579060415818 0.20222487959658 0.86775140497895 35.453 17 Cl 0.20222487959658 0.14579060415818 0.36775140497895 35.453 *18 Cl 0.75931042195598 0.24068957804402 0.25000000000000 35.453 19 Cl 0.71857473813836 0.01833920076285 0.95141036479545 35.453 20 Cl 0.79777512040342 0.85420939584182 0.63224859502105 35.453 21 Cl 0.24068957804401 0.75931042195598 0.75000000000000 35.453 *22 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 23 Cl 0.01833920076286 0.71857473813836 0.45141036479545 35.453 24 Cl 0.00000000000000 0.50000000000000 0.00000000000000 35.453 *25 O 0.55884318417401 0.59907970690114 0.36919384956654 15.999 *26 O 0.47795703409246 0.76832525616512 0.21393625278815 15.999 27 O 0.40092029309886 0.44115681582599 0.13080615043346 15.999 28 O 0.76832525616512 0.47795703409246 0.71393625278815 15.999 29 O 0.23167474383488 0.52204296590754 0.28606374721185 15.999 30 O 0.59907970690114 0.55884318417401 0.86919384956654 15.999 31 O 0.52204296590754 0.23167474383488 0.78606374721185 15.999 32 O 0.44115681582599 0.40092029309886 0.63080615043346 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.412453850352501 0.000000000000000 0.000000000000000 b 0.000000000000000 14.685803959999996 0.000000000000000 c -2.912352324772973 0.000000000000000 11.317206345495959 Atomic positions (fractional): *1 Ba 0.44732125358955 0.87115745397100 0.02033333523143 137.327 > 1 *2 Ba 0.50000000000000 0.70014965368148 0.75000000000000 137.327 > 2 *3 Ba 0.15141149512777 0.07718599389620 0.13288668028684 137.327 > 3 4 Ba 0.84858850487223 0.07718599389620 0.36711331971316 137.327 > 4 5 Ba 0.55267874641045 0.12884254602900 0.97966666476857 137.327 > 5 6 Ba 0.50000000000000 0.29985034631852 0.25000000000000 137.327 > 6 7 Ba 0.15141149512777 0.92281400610380 0.63288668028684 137.327 > 7 8 Ba 0.84858850487223 0.92281400610380 0.86711331971316 137.327 > 8 9 Ba 0.44732125358955 0.12884254602900 0.52033333523143 137.327 > 9 10 Ba 0.55267874641045 0.87115745397100 0.47966666476857 137.327 > 10 11 Ba 0.94732125358955 0.37115745397100 0.02033333523143 137.327 > 1 12 Ba 0.00000000000000 0.20014965368148 0.75000000000000 137.327 > 2 13 Ba 0.65141149512777 0.57718599389620 0.13288668028684 137.327 > 3 14 Ba 0.34858850487223 0.57718599389620 0.36711331971316 137.327 > 4 15 Ba 0.05267874641045 0.62884254602900 0.97966666476857 137.327 > 5 16 Ba 0.00000000000000 0.79985034631852 0.25000000000000 137.327 > 6 17 Ba 0.65141149512777 0.42281400610380 0.63288668028684 137.327 > 7 18 Ba 0.34858850487223 0.42281400610380 0.86711331971316 137.327 > 8 19 Ba 0.94732125358955 0.62884254602900 0.52033333523143 137.327 > 9 20 Ba 0.05267874641045 0.37115745397100 0.47966666476857 137.327 > 10 *21 Si 0.50000000000000 0.07792837253165 0.25000000000000 28.085 > 11 22 Si 0.50000000000000 0.92207162746835 0.75000000000000 28.085 > 12 23 Si 0.00000000000000 0.57792837253165 0.25000000000000 28.085 > 11 24 Si 0.00000000000000 0.42207162746835 0.75000000000000 28.085 > 12 *25 Cl 0.82599225812262 0.97178286228080 0.13224859502105 35.453 > 13 *26 Cl 0.63154303054939 0.35011776868775 0.04858963520455 35.453 > 14 27 Cl 0.63154303054939 0.64988223131225 0.54858963520455 35.453 > 15 28 Cl 0.17400774187738 0.02821713771920 0.86775140497895 35.453 > 16 29 Cl 0.17400774187738 0.97178286228080 0.36775140497895 35.453 > 17 *30 Cl 0.50000000000000 0.74068957804402 0.25000000000000 35.453 > 18 31 Cl 0.36845696945061 0.64988223131225 0.95141036479545 35.453 > 19 32 Cl 0.82599225812262 0.02821713771920 0.63224859502105 35.453 > 20 33 Cl 0.50000000000000 0.25931042195599 0.75000000000000 35.453 > 21 *34 Cl 0.75000000000000 0.25000000000000 0.50000000000000 35.453 > 22 35 Cl 0.36845696945061 0.35011776868775 0.45141036479545 35.453 > 23 36 Cl 0.75000000000000 0.75000000000000 0.00000000000000 35.453 > 24 37 Cl 0.32599225812262 0.47178286228080 0.13224859502105 35.453 > 13 38 Cl 0.13154303054939 0.85011776868775 0.04858963520455 35.453 > 14 39 Cl 0.13154303054939 0.14988223131225 0.54858963520455 35.453 > 15 40 Cl 0.67400774187738 0.52821713771920 0.86775140497895 35.453 > 16 41 Cl 0.67400774187738 0.47178286228080 0.36775140497895 35.453 > 17 42 Cl 0.00000000000000 0.24068957804402 0.25000000000000 35.453 > 18 43 Cl 0.86845696945061 0.14988223131225 0.95141036479545 35.453 > 19 44 Cl 0.32599225812262 0.52821713771920 0.63224859502105 35.453 > 20 45 Cl 0.00000000000000 0.75931042195598 0.75000000000000 35.453 > 21 46 Cl 0.25000000000000 0.75000000000000 0.50000000000000 35.453 > 22 47 Cl 0.86845696945061 0.85011776868775 0.45141036479545 35.453 > 23 48 Cl 0.25000000000000 0.25000000000000 0.00000000000000 35.453 > 24 *49 O 0.57896144553758 0.02011826136357 0.36919384956654 15.999 > 25 *50 O 0.62314114512879 0.14518411103633 0.21393625278815 15.999 > 26 51 O 0.42103855446242 0.02011826136357 0.13080615043346 15.999 > 27 52 O 0.62314114512879 0.85481588896367 0.71393625278815 15.999 > 28 53 O 0.37685885487121 0.14518411103633 0.28606374721185 15.999 > 29 54 O 0.57896144553758 0.97988173863643 0.86919384956654 15.999 > 30 55 O 0.37685885487121 0.85481588896367 0.78606374721185 15.999 > 31 56 O 0.42103855446242 0.97988173863643 0.63080615043346 15.999 > 32 57 O 0.07896144553758 0.52011826136357 0.36919384956654 15.999 > 25 58 O 0.12314114512879 0.64518411103633 0.21393625278815 15.999 > 26 59 O 0.92103855446242 0.52011826136357 0.13080615043346 15.999 > 27 60 O 0.12314114512879 0.35481588896367 0.71393625278815 15.999 > 28 61 O 0.87685885487121 0.64518411103633 0.28606374721185 15.999 > 29 62 O 0.07896144553758 0.47988173863643 0.86919384956654 15.999 > 30 63 O 0.87685885487121 0.35481588896367 0.78606374721185 15.999 > 31 64 O 0.92103855446242 0.47988173863643 0.63080615043346 15.999 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.824907700705001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.685803959999996 0.000000000000000 c -2.912352324772973 0.000000000000000 11.317206345495959 Atomic positions (fractional): *1 Ba 0.22366062679478 0.87115745397100 0.02033333523143 137.327 > 1 2 Ba 0.72366062679478 0.87115745397100 0.02033333523143 137.327 > 1 *3 Ba 0.25000000000000 0.70014965368148 0.75000000000000 137.327 > 2 4 Ba 0.75000000000000 0.70014965368148 0.75000000000000 137.327 > 2 *5 Ba 0.07570574756388 0.07718599389620 0.13288668028684 137.327 > 3 6 Ba 0.57570574756388 0.07718599389620 0.13288668028684 137.327 > 3 7 Ba 0.42429425243612 0.07718599389620 0.36711331971316 137.327 > 4 8 Ba 0.92429425243612 0.07718599389620 0.36711331971316 137.327 > 4 9 Ba 0.27633937320522 0.12884254602900 0.97966666476857 137.327 > 5 10 Ba 0.77633937320522 0.12884254602900 0.97966666476857 137.327 > 5 11 Ba 0.25000000000000 0.29985034631852 0.25000000000000 137.327 > 6 12 Ba 0.75000000000000 0.29985034631852 0.25000000000000 137.327 > 6 13 Ba 0.07570574756388 0.92281400610380 0.63288668028684 137.327 > 7 14 Ba 0.57570574756388 0.92281400610380 0.63288668028684 137.327 > 7 15 Ba 0.42429425243612 0.92281400610380 0.86711331971316 137.327 > 8 16 Ba 0.92429425243612 0.92281400610380 0.86711331971316 137.327 > 8 17 Ba 0.22366062679478 0.12884254602900 0.52033333523143 137.327 > 9 18 Ba 0.72366062679478 0.12884254602900 0.52033333523143 137.327 > 9 19 Ba 0.27633937320522 0.87115745397100 0.47966666476857 137.327 > 10 20 Ba 0.77633937320522 0.87115745397100 0.47966666476857 137.327 > 10 21 Ba 0.47366062679478 0.37115745397100 0.02033333523143 137.327 > 1 22 Ba 0.97366062679478 0.37115745397100 0.02033333523143 137.327 > 1 23 Ba 0.00000000000000 0.20014965368148 0.75000000000000 137.327 > 2 24 Ba 0.50000000000000 0.20014965368148 0.75000000000000 137.327 > 2 25 Ba 0.32570574756388 0.57718599389620 0.13288668028684 137.327 > 3 26 Ba 0.82570574756388 0.57718599389620 0.13288668028684 137.327 > 3 27 Ba 0.17429425243612 0.57718599389620 0.36711331971316 137.327 > 4 28 Ba 0.67429425243612 0.57718599389620 0.36711331971316 137.327 > 4 29 Ba 0.02633937320522 0.62884254602900 0.97966666476857 137.327 > 5 30 Ba 0.52633937320522 0.62884254602900 0.97966666476857 137.327 > 5 31 Ba 0.00000000000000 0.79985034631852 0.25000000000000 137.327 > 6 32 Ba 0.50000000000000 0.79985034631852 0.25000000000000 137.327 > 6 33 Ba 0.32570574756388 0.42281400610380 0.63288668028684 137.327 > 7 34 Ba 0.82570574756388 0.42281400610380 0.63288668028684 137.327 > 7 35 Ba 0.17429425243612 0.42281400610380 0.86711331971316 137.327 > 8 36 Ba 0.67429425243612 0.42281400610380 0.86711331971316 137.327 > 8 37 Ba 0.47366062679478 0.62884254602900 0.52033333523143 137.327 > 9 38 Ba 0.97366062679478 0.62884254602900 0.52033333523143 137.327 > 9 39 Ba 0.02633937320522 0.37115745397100 0.47966666476857 137.327 > 10 40 Ba 0.52633937320522 0.37115745397100 0.47966666476857 137.327 > 10 *41 Si 0.25000000000000 0.07792837253165 0.25000000000000 28.085 > 11 42 Si 0.75000000000000 0.07792837253165 0.25000000000000 28.085 > 11 43 Si 0.25000000000000 0.92207162746835 0.75000000000000 28.085 > 12 44 Si 0.75000000000000 0.92207162746835 0.75000000000000 28.085 > 12 45 Si 0.00000000000000 0.57792837253165 0.25000000000000 28.085 > 11 46 Si 0.50000000000000 0.57792837253165 0.25000000000000 28.085 > 11 47 Si 0.00000000000000 0.42207162746835 0.75000000000000 28.085 > 12 48 Si 0.50000000000000 0.42207162746835 0.75000000000000 28.085 > 12 *49 Cl 0.41299612906131 0.97178286228080 0.13224859502105 35.453 > 13 50 Cl 0.91299612906131 0.97178286228080 0.13224859502105 35.453 > 13 *51 Cl 0.31577151527470 0.35011776868775 0.04858963520455 35.453 > 14 52 Cl 0.81577151527470 0.35011776868775 0.04858963520455 35.453 > 14 53 Cl 0.31577151527470 0.64988223131225 0.54858963520455 35.453 > 15 54 Cl 0.81577151527470 0.64988223131225 0.54858963520455 35.453 > 15 55 Cl 0.08700387093869 0.02821713771920 0.86775140497895 35.453 > 16 56 Cl 0.58700387093869 0.02821713771920 0.86775140497895 35.453 > 16 57 Cl 0.08700387093869 0.97178286228080 0.36775140497895 35.453 > 17 58 Cl 0.58700387093869 0.97178286228080 0.36775140497895 35.453 > 17 *59 Cl 0.25000000000000 0.74068957804402 0.25000000000000 35.453 > 18 60 Cl 0.75000000000000 0.74068957804402 0.25000000000000 35.453 > 18 61 Cl 0.18422848472530 0.64988223131225 0.95141036479545 35.453 > 19 62 Cl 0.68422848472530 0.64988223131225 0.95141036479545 35.453 > 19 63 Cl 0.41299612906131 0.02821713771920 0.63224859502105 35.453 > 20 64 Cl 0.91299612906131 0.02821713771920 0.63224859502105 35.453 > 20 65 Cl 0.25000000000000 0.25931042195599 0.75000000000000 35.453 > 21 66 Cl 0.75000000000000 0.25931042195599 0.75000000000000 35.453 > 21 *67 Cl 0.37500000000000 0.25000000000000 0.50000000000000 35.453 > 22 68 Cl 0.87500000000000 0.25000000000000 0.50000000000000 35.453 > 22 69 Cl 0.18422848472530 0.35011776868775 0.45141036479545 35.453 > 23 70 Cl 0.68422848472530 0.35011776868775 0.45141036479545 35.453 > 23 71 Cl 0.37500000000000 0.75000000000000 0.00000000000000 35.453 > 24 72 Cl 0.87500000000000 0.75000000000000 0.00000000000000 35.453 > 24 73 Cl 0.16299612906131 0.47178286228080 0.13224859502105 35.453 > 13 74 Cl 0.66299612906131 0.47178286228080 0.13224859502105 35.453 > 13 75 Cl 0.06577151527470 0.85011776868775 0.04858963520455 35.453 > 14 76 Cl 0.56577151527470 0.85011776868775 0.04858963520455 35.453 > 14 77 Cl 0.06577151527470 0.14988223131225 0.54858963520455 35.453 > 15 78 Cl 0.56577151527470 0.14988223131225 0.54858963520455 35.453 > 15 79 Cl 0.33700387093869 0.52821713771920 0.86775140497895 35.453 > 16 80 Cl 0.83700387093869 0.52821713771920 0.86775140497895 35.453 > 16 81 Cl 0.33700387093869 0.47178286228080 0.36775140497895 35.453 > 17 82 Cl 0.83700387093869 0.47178286228080 0.36775140497895 35.453 > 17 83 Cl 0.00000000000000 0.24068957804402 0.25000000000000 35.453 > 18 84 Cl 0.50000000000000 0.24068957804402 0.25000000000000 35.453 > 18 85 Cl 0.43422848472530 0.14988223131225 0.95141036479545 35.453 > 19 86 Cl 0.93422848472530 0.14988223131225 0.95141036479545 35.453 > 19 87 Cl 0.16299612906131 0.52821713771920 0.63224859502105 35.453 > 20 88 Cl 0.66299612906131 0.52821713771920 0.63224859502105 35.453 > 20 89 Cl 0.00000000000000 0.75931042195598 0.75000000000000 35.453 > 21 90 Cl 0.50000000000000 0.75931042195598 0.75000000000000 35.453 > 21 91 Cl 0.12500000000000 0.75000000000000 0.50000000000000 35.453 > 22 92 Cl 0.62500000000000 0.75000000000000 0.50000000000000 35.453 > 22 93 Cl 0.43422848472530 0.85011776868775 0.45141036479545 35.453 > 23 94 Cl 0.93422848472530 0.85011776868775 0.45141036479545 35.453 > 23 95 Cl 0.12500000000000 0.25000000000000 0.00000000000000 35.453 > 24 96 Cl 0.62500000000000 0.25000000000000 0.00000000000000 35.453 > 24 *97 O 0.28948072276879 0.02011826136357 0.36919384956654 15.999 > 25 98 O 0.78948072276879 0.02011826136357 0.36919384956654 15.999 > 25 *99 O 0.31157057256440 0.14518411103633 0.21393625278815 15.999 > 26 100 O 0.81157057256440 0.14518411103633 0.21393625278815 15.999 > 26 101 O 0.21051927723121 0.02011826136357 0.13080615043346 15.999 > 27 102 O 0.71051927723121 0.02011826136357 0.13080615043346 15.999 > 27 103 O 0.31157057256440 0.85481588896367 0.71393625278815 15.999 > 28 104 O 0.81157057256440 0.85481588896367 0.71393625278815 15.999 > 28 105 O 0.18842942743560 0.14518411103633 0.28606374721185 15.999 > 29 106 O 0.68842942743560 0.14518411103633 0.28606374721185 15.999 > 29 107 O 0.28948072276879 0.97988173863643 0.86919384956654 15.999 > 30 108 O 0.78948072276879 0.97988173863643 0.86919384956654 15.999 > 30 109 O 0.18842942743560 0.85481588896367 0.78606374721185 15.999 > 31 110 O 0.68842942743560 0.85481588896367 0.78606374721185 15.999 > 31 111 O 0.21051927723121 0.97988173863643 0.63080615043346 15.999 > 32 112 O 0.71051927723121 0.97988173863643 0.63080615043346 15.999 > 32 113 O 0.03948072276879 0.52011826136357 0.36919384956654 15.999 > 25 114 O 0.53948072276879 0.52011826136357 0.36919384956654 15.999 > 25 115 O 0.06157057256440 0.64518411103633 0.21393625278815 15.999 > 26 116 O 0.56157057256440 0.64518411103633 0.21393625278815 15.999 > 26 117 O 0.46051927723121 0.52011826136357 0.13080615043346 15.999 > 27 118 O 0.96051927723121 0.52011826136357 0.13080615043346 15.999 > 27 119 O 0.06157057256440 0.35481588896367 0.71393625278815 15.999 > 28 120 O 0.56157057256440 0.35481588896367 0.71393625278815 15.999 > 28 121 O 0.43842942743560 0.64518411103633 0.28606374721185 15.999 > 29 122 O 0.93842942743560 0.64518411103633 0.28606374721185 15.999 > 29 123 O 0.03948072276879 0.47988173863643 0.86919384956654 15.999 > 30 124 O 0.53948072276879 0.47988173863643 0.86919384956654 15.999 > 30 125 O 0.43842942743560 0.35481588896367 0.78606374721185 15.999 > 31 126 O 0.93842942743560 0.35481588896367 0.78606374721185 15.999 > 31 127 O 0.46051927723121 0.47988173863643 0.63080615043346 15.999 > 32 128 O 0.96051927723121 0.47988173863643 0.63080615043346 15.999 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2278431 0.0000000 -0.0250980 0.0000000 3.2459097 0.0000000 -0.0250967 0.0000000 3.2961223 -------------------------- Born effective charges -------------------------- 1 Ba 2.5737252 -0.0589642 -0.2759276 -0.0743619 2.7426440 0.0930255 -0.2102291 0.1179346 2.7801911 2 Ba 2.1755915 0.0000000 -0.0890933 0.0000000 3.0805621 0.0000000 -0.1471638 -0.0000000 2.5115675 3 Ba 2.8471585 0.0666086 0.1941779 0.0462537 2.3405192 -0.0166817 0.1474953 0.0339496 2.6437646 4 Ba 2.8471585 -0.0666086 0.1941779 -0.0462537 2.3405192 0.0166817 0.1474953 -0.0339496 2.6437646 5 Ba 2.5737252 -0.0589642 -0.2759276 -0.0743619 2.7426440 0.0930255 -0.2102291 0.1179346 2.7801911 6 Ba 2.1755915 0.0000000 -0.0890933 0.0000000 3.0805621 0.0000000 -0.1471638 -0.0000000 2.5115675 7 Ba 2.8471585 -0.0666086 0.1941779 -0.0462537 2.3405192 0.0166817 0.1474953 -0.0339496 2.6437646 8 Ba 2.8471585 0.0666086 0.1941779 0.0462537 2.3405192 -0.0166817 0.1474953 0.0339496 2.6437646 9 Ba 2.5737252 0.0589642 -0.2759276 0.0743619 2.7426440 -0.0930255 -0.2102291 -0.1179346 2.7801911 10 Ba 2.5737252 0.0589642 -0.2759276 0.0743619 2.7426440 -0.0930255 -0.2102291 -0.1179346 2.7801911 11 Si 2.6292368 0.0000000 0.1199982 0.0000000 2.4179679 0.0000000 0.1992050 -0.0000000 3.1120395 12 Si 2.6292368 0.0000000 0.1199982 0.0000000 2.4179679 0.0000000 0.1992050 -0.0000000 3.1120395 13 Cl -1.2202430 0.0743771 0.0087562 0.1104110 -1.2693815 -0.0793923 -0.0078569 -0.1083451 -1.4547316 14 Cl -1.4985445 -0.0322703 0.0868368 -0.0789648 -1.2554395 0.0304790 0.1240047 0.0364904 -1.1490819 15 Cl -1.4985445 0.0322703 0.0868368 0.0789648 -1.2554395 -0.0304790 0.1240047 -0.0364904 -1.1490819 16 Cl -1.2202430 0.0743771 0.0087562 0.1104110 -1.2693815 -0.0793923 -0.0078569 -0.1083451 -1.4547316 17 Cl -1.2202430 -0.0743771 0.0087562 -0.1104110 -1.2693815 0.0793923 -0.0078569 0.1083451 -1.4547316 18 Cl -0.9920644 0.0000000 0.2692387 0.0000000 -1.4439567 0.0000000 0.2616511 -0.0000000 -1.4684225 19 Cl -1.4985445 -0.0322703 0.0868368 -0.0789648 -1.2554395 0.0304790 0.1240047 0.0364904 -1.1490819 20 Cl -1.2202430 -0.0743771 0.0087562 -0.1104110 -1.2693815 0.0793923 -0.0078569 0.1083451 -1.4547316 21 Cl -0.9920644 0.0000000 0.2692387 0.0000000 -1.4439567 0.0000000 0.2616511 -0.0000000 -1.4684225 22 Cl -1.3915649 0.0523729 -0.1095845 0.0799074 -1.3158136 -0.1230399 -0.0937059 -0.1209535 -1.2432346 23 Cl -1.4985445 0.0322703 0.0868368 0.0789648 -1.2554395 -0.0304790 0.1240047 -0.0364904 -1.1490819 24 Cl -1.3915649 -0.0523729 -0.1095845 -0.0799074 -1.3158136 0.1230399 -0.0937059 0.1209535 -1.2432346 25 O -1.8810175 0.0220780 -0.0668218 -0.0482817 -1.9666421 0.6223715 -0.0418200 0.6893164 -2.1953274 26 O -2.0316782 0.0287552 -0.0423011 0.0305788 -1.9610801 0.1443313 -0.1215871 0.1586306 -2.0807898 27 O -1.8810175 -0.0220780 -0.0668218 0.0482817 -1.9666421 -0.6223715 -0.0418200 -0.6893164 -2.1953274 28 O -2.0316782 -0.0287552 -0.0423011 -0.0305788 -1.9610801 -0.1443313 -0.1215871 -0.1586306 -2.0807898 29 O -2.0316782 -0.0287552 -0.0423011 -0.0305788 -1.9610801 -0.1443313 -0.1215871 -0.1586306 -2.0807898 30 O -1.8810175 -0.0220780 -0.0668218 0.0482817 -1.9666421 -0.6223715 -0.0418200 -0.6893164 -2.1953274 31 O -2.0316782 0.0287552 -0.0423011 0.0305788 -1.9610801 0.1443313 -0.1215871 0.1586306 -2.0807898 32 O -1.8810175 0.0220780 -0.0668218 -0.0482817 -1.9666421 0.6223715 -0.0418200 0.6893164 -2.1953274 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 21336/21336 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4770 Number of blocks in projector: 4770 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1044 Use submatrix version of eigh solver. (1) Block: 500 / 1044 (2) Block: 250 / 500 (2) 231 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 481 eigenvectors found. (1) Block: 1044 / 1044 (2) Block: 250 / 544 (2) 235 eigenvectors found. (2) Block: 544 / 544 (2) 279 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 527 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 17 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1008 Use submatrix version of eigh solver. (1) Block: 500 / 1008 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1008 / 1008 (2) Block: 250 / 508 (2) 238 eigenvectors found. (2) Block: 508 / 508 (2) 246 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 496 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1008 Use submatrix version of eigh solver. (1) Block: 500 / 1008 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1008 / 1008 (2) Block: 250 / 508 (2) 238 eigenvectors found. (2) Block: 508 / 508 (2) 246 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 496 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 570 Use submatrix version of eigh solver. (1) Block: 570 / 570 (2) Block: 250 / 570 (2) 240 eigenvectors found. (2) Block: 500 / 570 (2) 240 eigenvectors found. (2) Block: 570 / 570 (2) 61 eigenvectors found. (2) Complementary block size: 29 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 560 eigenvectors found. (1) Complementary block size: 9 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 570 Use submatrix version of eigh solver. (1) Block: 570 / 570 (2) Block: 250 / 570 (2) 240 eigenvectors found. (2) Block: 500 / 570 (2) 240 eigenvectors found. (2) Block: 570 / 570 (2) 61 eigenvectors found. (2) Complementary block size: 29 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 560 eigenvectors found. (1) Complementary block size: 9 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 570 Use submatrix version of eigh solver. (1) Block: 570 / 570 (2) Block: 250 / 570 (2) 240 eigenvectors found. (2) Block: 500 / 570 (2) 240 eigenvectors found. (2) Block: 570 / 570 (2) 61 eigenvectors found. (2) Complementary block size: 29 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 560 eigenvectors found. (1) Complementary block size: 9 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4770, 4693), data: False |-- (570, 560), data: False |-- (570, 560), data: False |-- (570, 19), data: (570, 29) @ (29, 19) |-- (70, 61), data: True |-- (250, 240), data: True |-- (250, 240), data: True |-- (570, 560), data: False |-- (570, 560), data: False |-- (570, 19), data: (570, 29) @ (29, 19) |-- (70, 61), data: True |-- (250, 240), data: True |-- (250, 240), data: True |-- (570, 560), data: False |-- (570, 560), data: False |-- (570, 19), data: (570, 29) @ (29, 19) |-- (70, 61), data: True |-- (250, 240), data: True |-- (250, 240), data: True |-- (1008, 994), data: False |-- (1008, 12), data: (1008, 26) @ (26, 12) |-- (508, 496), data: False |-- (508, 12), data: (508, 24) @ (24, 12) |-- (258, 246), data: True |-- (250, 238), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True |-- (1008, 994), data: False |-- (1008, 12), data: (1008, 26) @ (26, 12) |-- (508, 496), data: False |-- (508, 12), data: (508, 24) @ (24, 12) |-- (258, 246), data: True |-- (250, 238), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True |-- (1044, 1025), data: False |-- (1044, 17), data: (1044, 36) @ (36, 17) |-- (544, 527), data: False |-- (544, 13), data: (544, 30) @ (30, 13) |-- (294, 279), data: True |-- (250, 235), data: True |-- (500, 481), data: False |-- (500, 17), data: (500, 36) @ (36, 17) |-- (250, 233), data: True |-- (250, 231), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 960 - Time: 1.534 Solver_block: 200 / 960 - Time: 1.283 Solver_block: 300 / 960 - Time: 1.285 Solver_block: 400 / 960 - Time: 1.303 Solver_block: 500 / 960 - Time: 1.296 Solver_block: 600 / 960 - Time: 1.300 Solver_block: 700 / 960 - Time: 1.286 Solver_block: 800 / 960 - Time: 1.290 Solver_block: 900 / 960 - Time: 1.293 Solver_block: 960 / 960 - Time: 0.868 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 13.056 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 21336/21336 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4770 Number of blocks in projector: 4770 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 1044 Use submatrix version of eigh solver. (1) Block: 500 / 1044 (2) Block: 250 / 500 (2) 231 eigenvectors found. (2) Block: 500 / 500 (2) 233 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 17 eigenvectors found. (1) 481 eigenvectors found. (1) Block: 1044 / 1044 (2) Block: 250 / 544 (2) 235 eigenvectors found. (2) Block: 544 / 544 (2) 279 eigenvectors found. (2) Complementary block size: 30 (2) Compute compressed projector. (2) Use standard solver. (2) 13 eigenvectors found. (1) 527 eigenvectors found. (1) Complementary block size: 36 (1) Compute compressed projector. (1) Use standard solver. (1) 17 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 1008 Use submatrix version of eigh solver. (1) Block: 500 / 1008 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1008 / 1008 (2) Block: 250 / 508 (2) 238 eigenvectors found. (2) Block: 508 / 508 (2) 246 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 496 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 1008 Use submatrix version of eigh solver. (1) Block: 500 / 1008 (2) Block: 250 / 500 (2) 236 eigenvectors found. (2) Block: 500 / 500 (2) 236 eigenvectors found. (2) Complementary block size: 28 (2) Compute compressed projector. (2) Use standard solver. (2) 14 eigenvectors found. (1) 486 eigenvectors found. (1) Block: 1008 / 1008 (2) Block: 250 / 508 (2) 238 eigenvectors found. (2) Block: 508 / 508 (2) 246 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 496 eigenvectors found. (1) Complementary block size: 26 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 570 Use submatrix version of eigh solver. (1) Block: 570 / 570 (2) Block: 250 / 570 (2) 240 eigenvectors found. (2) Block: 500 / 570 (2) 240 eigenvectors found. (2) Block: 570 / 570 (2) 61 eigenvectors found. (2) Complementary block size: 29 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 560 eigenvectors found. (1) Complementary block size: 9 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 570 Use submatrix version of eigh solver. (1) Block: 570 / 570 (2) Block: 250 / 570 (2) 240 eigenvectors found. (2) Block: 500 / 570 (2) 240 eigenvectors found. (2) Block: 570 / 570 (2) 61 eigenvectors found. (2) Complementary block size: 29 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 560 eigenvectors found. (1) Complementary block size: 9 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 570 Use submatrix version of eigh solver. (1) Block: 570 / 570 (2) Block: 250 / 570 (2) 240 eigenvectors found. (2) Block: 500 / 570 (2) 240 eigenvectors found. (2) Block: 570 / 570 (2) 61 eigenvectors found. (2) Complementary block size: 29 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 560 eigenvectors found. (1) Complementary block size: 9 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. Tree of FC basis block matrices: - (4770, 4693), data: False |-- (570, 560), data: False |-- (570, 560), data: False |-- (570, 19), data: (570, 29) @ (29, 19) |-- (70, 61), data: True |-- (250, 240), data: True |-- (250, 240), data: True |-- (570, 560), data: False |-- (570, 560), data: False |-- (570, 19), data: (570, 29) @ (29, 19) |-- (70, 61), data: True |-- (250, 240), data: True |-- (250, 240), data: True |-- (570, 560), data: False |-- (570, 560), data: False |-- (570, 19), data: (570, 29) @ (29, 19) |-- (70, 61), data: True |-- (250, 240), data: True |-- (250, 240), data: True |-- (1008, 994), data: False |-- (1008, 12), data: (1008, 26) @ (26, 12) |-- (508, 496), data: False |-- (508, 12), data: (508, 24) @ (24, 12) |-- (258, 246), data: True |-- (250, 238), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True |-- (1008, 994), data: False |-- (1008, 12), data: (1008, 26) @ (26, 12) |-- (508, 496), data: False |-- (508, 12), data: (508, 24) @ (24, 12) |-- (258, 246), data: True |-- (250, 238), data: True |-- (500, 486), data: False |-- (500, 14), data: (500, 28) @ (28, 14) |-- (250, 236), data: True |-- (250, 236), data: True |-- (1044, 1025), data: False |-- (1044, 17), data: (1044, 36) @ (36, 17) |-- (544, 527), data: False |-- (544, 13), data: (544, 30) @ (30, 13) |-- (294, 279), data: True |-- (250, 235), data: True |-- (500, 481), data: False |-- (500, 17), data: (500, 36) @ (36, 17) |-- (250, 233), data: True |-- (250, 231), data: True Max drift after symmetrization by symfc projector: -0.00000000 (zz) -0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 11:44:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 11:44:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.706226925176250 -7.342901979999998 0.000000000000000 b 4.706226925176250 7.342901979999998 0.000000000000000 c -2.912352324772973 0.000000000000000 11.317206345495959 Atomic positions (fractional): 1 Ba 0.57616379961855 0.31847870756055 0.02033333523143 137.327 2 Ba 0.79985034631852 0.20014965368148 0.75000000000000 137.327 3 Ba 0.07422550123156 0.22859748902397 0.13288668028684 137.327 4 Ba 0.77140251097603 0.92577449876844 0.36711331971316 137.327 5 Ba 0.42383620038145 0.68152129243945 0.97966666476857 137.327 6 Ba 0.20014965368148 0.79985034631852 0.25000000000000 137.327 7 Ba 0.22859748902397 0.07422550123156 0.63288668028684 137.327 8 Ba 0.92577449876844 0.77140251097603 0.86711331971316 137.327 9 Ba 0.31847870756055 0.57616379961855 0.52033333523143 137.327 10 Ba 0.68152129243945 0.42383620038145 0.47966666476857 137.327 11 Si 0.42207162746835 0.57792837253165 0.25000000000000 28.085 12 Si 0.57792837253165 0.42207162746835 0.75000000000000 28.085 13 Cl 0.85420939584182 0.79777512040342 0.13224859502105 35.453 14 Cl 0.28142526186164 0.98166079923715 0.04858963520455 35.453 15 Cl 0.98166079923715 0.28142526186164 0.54858963520455 35.453 16 Cl 0.14579060415818 0.20222487959658 0.86775140497895 35.453 17 Cl 0.20222487959658 0.14579060415818 0.36775140497895 35.453 18 Cl 0.75931042195598 0.24068957804402 0.25000000000000 35.453 19 Cl 0.71857473813836 0.01833920076285 0.95141036479545 35.453 20 Cl 0.79777512040342 0.85420939584182 0.63224859502105 35.453 21 Cl 0.24068957804401 0.75931042195598 0.75000000000000 35.453 22 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 23 Cl 0.01833920076286 0.71857473813836 0.45141036479545 35.453 24 Cl 0.00000000000000 0.50000000000000 0.00000000000000 35.453 25 O 0.55884318417401 0.59907970690114 0.36919384956654 15.999 26 O 0.47795703409246 0.76832525616512 0.21393625278815 15.999 27 O 0.40092029309886 0.44115681582599 0.13080615043346 15.999 28 O 0.76832525616512 0.47795703409246 0.71393625278815 15.999 29 O 0.23167474383488 0.52204296590754 0.28606374721185 15.999 30 O 0.59907970690114 0.55884318417401 0.86919384956654 15.999 31 O 0.52204296590754 0.23167474383488 0.78606374721185 15.999 32 O 0.44115681582599 0.40092029309886 0.63080615043346 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.824907700705001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.685803959999996 0.000000000000000 c -2.912352324772973 0.000000000000000 11.317206345495959 Atomic positions (fractional): 1 Ba 0.22366062679478 0.87115745397100 0.02033333523143 137.327 > 1 2 Ba 0.72366062679478 0.87115745397100 0.02033333523143 137.327 > 1 3 Ba 0.25000000000000 0.70014965368148 0.75000000000000 137.327 > 3 4 Ba 0.75000000000000 0.70014965368148 0.75000000000000 137.327 > 3 5 Ba 0.07570574756388 0.07718599389620 0.13288668028684 137.327 > 5 6 Ba 0.57570574756388 0.07718599389620 0.13288668028684 137.327 > 5 7 Ba 0.42429425243612 0.07718599389620 0.36711331971316 137.327 > 7 8 Ba 0.92429425243612 0.07718599389620 0.36711331971316 137.327 > 7 9 Ba 0.27633937320522 0.12884254602900 0.97966666476857 137.327 > 9 10 Ba 0.77633937320522 0.12884254602900 0.97966666476857 137.327 > 9 11 Ba 0.25000000000000 0.29985034631852 0.25000000000000 137.327 > 11 12 Ba 0.75000000000000 0.29985034631852 0.25000000000000 137.327 > 11 13 Ba 0.07570574756388 0.92281400610380 0.63288668028684 137.327 > 13 14 Ba 0.57570574756388 0.92281400610380 0.63288668028684 137.327 > 13 15 Ba 0.42429425243612 0.92281400610380 0.86711331971316 137.327 > 15 16 Ba 0.92429425243612 0.92281400610380 0.86711331971316 137.327 > 15 17 Ba 0.22366062679478 0.12884254602900 0.52033333523143 137.327 > 17 18 Ba 0.72366062679478 0.12884254602900 0.52033333523143 137.327 > 17 19 Ba 0.27633937320522 0.87115745397100 0.47966666476857 137.327 > 19 20 Ba 0.77633937320522 0.87115745397100 0.47966666476857 137.327 > 19 21 Ba 0.47366062679478 0.37115745397100 0.02033333523143 137.327 > 1 22 Ba 0.97366062679478 0.37115745397100 0.02033333523143 137.327 > 1 23 Ba 0.00000000000000 0.20014965368148 0.75000000000000 137.327 > 3 24 Ba 0.50000000000000 0.20014965368148 0.75000000000000 137.327 > 3 25 Ba 0.32570574756388 0.57718599389620 0.13288668028684 137.327 > 5 26 Ba 0.82570574756388 0.57718599389620 0.13288668028684 137.327 > 5 27 Ba 0.17429425243612 0.57718599389620 0.36711331971316 137.327 > 7 28 Ba 0.67429425243612 0.57718599389620 0.36711331971316 137.327 > 7 29 Ba 0.02633937320522 0.62884254602900 0.97966666476857 137.327 > 9 30 Ba 0.52633937320522 0.62884254602900 0.97966666476857 137.327 > 9 31 Ba 0.00000000000000 0.79985034631852 0.25000000000000 137.327 > 11 32 Ba 0.50000000000000 0.79985034631852 0.25000000000000 137.327 > 11 33 Ba 0.32570574756388 0.42281400610380 0.63288668028684 137.327 > 13 34 Ba 0.82570574756388 0.42281400610380 0.63288668028684 137.327 > 13 35 Ba 0.17429425243612 0.42281400610380 0.86711331971316 137.327 > 15 36 Ba 0.67429425243612 0.42281400610380 0.86711331971316 137.327 > 15 37 Ba 0.47366062679478 0.62884254602900 0.52033333523143 137.327 > 17 38 Ba 0.97366062679478 0.62884254602900 0.52033333523143 137.327 > 17 39 Ba 0.02633937320522 0.37115745397100 0.47966666476857 137.327 > 19 40 Ba 0.52633937320522 0.37115745397100 0.47966666476857 137.327 > 19 41 Si 0.25000000000000 0.07792837253165 0.25000000000000 28.085 > 41 42 Si 0.75000000000000 0.07792837253165 0.25000000000000 28.085 > 41 43 Si 0.25000000000000 0.92207162746835 0.75000000000000 28.085 > 43 44 Si 0.75000000000000 0.92207162746835 0.75000000000000 28.085 > 43 45 Si 0.00000000000000 0.57792837253165 0.25000000000000 28.085 > 41 46 Si 0.50000000000000 0.57792837253165 0.25000000000000 28.085 > 41 47 Si 0.00000000000000 0.42207162746835 0.75000000000000 28.085 > 43 48 Si 0.50000000000000 0.42207162746835 0.75000000000000 28.085 > 43 49 Cl 0.41299612906131 0.97178286228080 0.13224859502105 35.453 > 49 50 Cl 0.91299612906131 0.97178286228080 0.13224859502105 35.453 > 49 51 Cl 0.31577151527470 0.35011776868775 0.04858963520455 35.453 > 51 52 Cl 0.81577151527470 0.35011776868775 0.04858963520455 35.453 > 51 53 Cl 0.31577151527470 0.64988223131225 0.54858963520455 35.453 > 53 54 Cl 0.81577151527470 0.64988223131225 0.54858963520455 35.453 > 53 55 Cl 0.08700387093869 0.02821713771920 0.86775140497895 35.453 > 55 56 Cl 0.58700387093869 0.02821713771920 0.86775140497895 35.453 > 55 57 Cl 0.08700387093869 0.97178286228080 0.36775140497895 35.453 > 57 58 Cl 0.58700387093869 0.97178286228080 0.36775140497895 35.453 > 57 59 Cl 0.25000000000000 0.74068957804402 0.25000000000000 35.453 > 59 60 Cl 0.75000000000000 0.74068957804402 0.25000000000000 35.453 > 59 61 Cl 0.18422848472530 0.64988223131225 0.95141036479545 35.453 > 61 62 Cl 0.68422848472530 0.64988223131225 0.95141036479545 35.453 > 61 63 Cl 0.41299612906131 0.02821713771920 0.63224859502105 35.453 > 63 64 Cl 0.91299612906131 0.02821713771920 0.63224859502105 35.453 > 63 65 Cl 0.25000000000000 0.25931042195599 0.75000000000000 35.453 > 65 66 Cl 0.75000000000000 0.25931042195599 0.75000000000000 35.453 > 65 67 Cl 0.37500000000000 0.25000000000000 0.50000000000000 35.453 > 67 68 Cl 0.87500000000000 0.25000000000000 0.50000000000000 35.453 > 67 69 Cl 0.18422848472530 0.35011776868775 0.45141036479545 35.453 > 69 70 Cl 0.68422848472530 0.35011776868775 0.45141036479545 35.453 > 69 71 Cl 0.37500000000000 0.75000000000000 0.00000000000000 35.453 > 71 72 Cl 0.87500000000000 0.75000000000000 0.00000000000000 35.453 > 71 73 Cl 0.16299612906131 0.47178286228080 0.13224859502105 35.453 > 49 74 Cl 0.66299612906131 0.47178286228080 0.13224859502105 35.453 > 49 75 Cl 0.06577151527470 0.85011776868775 0.04858963520455 35.453 > 51 76 Cl 0.56577151527470 0.85011776868775 0.04858963520455 35.453 > 51 77 Cl 0.06577151527470 0.14988223131225 0.54858963520455 35.453 > 53 78 Cl 0.56577151527470 0.14988223131225 0.54858963520455 35.453 > 53 79 Cl 0.33700387093869 0.52821713771920 0.86775140497895 35.453 > 55 80 Cl 0.83700387093869 0.52821713771920 0.86775140497895 35.453 > 55 81 Cl 0.33700387093869 0.47178286228080 0.36775140497895 35.453 > 57 82 Cl 0.83700387093869 0.47178286228080 0.36775140497895 35.453 > 57 83 Cl 0.00000000000000 0.24068957804402 0.25000000000000 35.453 > 59 84 Cl 0.50000000000000 0.24068957804402 0.25000000000000 35.453 > 59 85 Cl 0.43422848472530 0.14988223131225 0.95141036479545 35.453 > 61 86 Cl 0.93422848472530 0.14988223131225 0.95141036479545 35.453 > 61 87 Cl 0.16299612906131 0.52821713771920 0.63224859502105 35.453 > 63 88 Cl 0.66299612906131 0.52821713771920 0.63224859502105 35.453 > 63 89 Cl 0.00000000000000 0.75931042195598 0.75000000000000 35.453 > 65 90 Cl 0.50000000000000 0.75931042195598 0.75000000000000 35.453 > 65 91 Cl 0.12500000000000 0.75000000000000 0.50000000000000 35.453 > 67 92 Cl 0.62500000000000 0.75000000000000 0.50000000000000 35.453 > 67 93 Cl 0.43422848472530 0.85011776868775 0.45141036479545 35.453 > 69 94 Cl 0.93422848472530 0.85011776868775 0.45141036479545 35.453 > 69 95 Cl 0.12500000000000 0.25000000000000 0.00000000000000 35.453 > 71 96 Cl 0.62500000000000 0.25000000000000 0.00000000000000 35.453 > 71 97 O 0.28948072276879 0.02011826136357 0.36919384956654 15.999 > 97 98 O 0.78948072276879 0.02011826136357 0.36919384956654 15.999 > 97 99 O 0.31157057256440 0.14518411103633 0.21393625278815 15.999 > 99 100 O 0.81157057256440 0.14518411103633 0.21393625278815 15.999 > 99 101 O 0.21051927723121 0.02011826136357 0.13080615043346 15.999 > 101 102 O 0.71051927723121 0.02011826136357 0.13080615043346 15.999 > 101 103 O 0.31157057256440 0.85481588896367 0.71393625278815 15.999 > 103 104 O 0.81157057256440 0.85481588896367 0.71393625278815 15.999 > 103 105 O 0.18842942743560 0.14518411103633 0.28606374721185 15.999 > 105 106 O 0.68842942743560 0.14518411103633 0.28606374721185 15.999 > 105 107 O 0.28948072276879 0.97988173863643 0.86919384956654 15.999 > 107 108 O 0.78948072276879 0.97988173863643 0.86919384956654 15.999 > 107 109 O 0.18842942743560 0.85481588896367 0.78606374721185 15.999 > 109 110 O 0.68842942743560 0.85481588896367 0.78606374721185 15.999 > 109 111 O 0.21051927723121 0.97988173863643 0.63080615043346 15.999 > 111 112 O 0.71051927723121 0.97988173863643 0.63080615043346 15.999 > 111 113 O 0.03948072276879 0.52011826136357 0.36919384956654 15.999 > 97 114 O 0.53948072276879 0.52011826136357 0.36919384956654 15.999 > 97 115 O 0.06157057256440 0.64518411103633 0.21393625278815 15.999 > 99 116 O 0.56157057256440 0.64518411103633 0.21393625278815 15.999 > 99 117 O 0.46051927723121 0.52011826136357 0.13080615043346 15.999 > 101 118 O 0.96051927723121 0.52011826136357 0.13080615043346 15.999 > 101 119 O 0.06157057256440 0.35481588896367 0.71393625278815 15.999 > 103 120 O 0.56157057256440 0.35481588896367 0.71393625278815 15.999 > 103 121 O 0.43842942743560 0.64518411103633 0.28606374721185 15.999 > 105 122 O 0.93842942743560 0.64518411103633 0.28606374721185 15.999 > 105 123 O 0.03948072276879 0.47988173863643 0.86919384956654 15.999 > 107 124 O 0.53948072276879 0.47988173863643 0.86919384956654 15.999 > 107 125 O 0.43842942743560 0.35481588896367 0.78606374721185 15.999 > 109 126 O 0.93842942743560 0.35481588896367 0.78606374721185 15.999 > 109 127 O 0.46051927723121 0.47988173863643 0.63080615043346 15.999 > 111 128 O 0.96051927723121 0.47988173863643 0.63080615043346 15.999 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.2278431 0.0000000 -0.0250980 0.0000000 3.2459097 0.0000000 -0.0250967 0.0000000 3.2961223 -------------------------- Born effective charges -------------------------- 1 Ba 2.5737252 -0.0589642 -0.2759276 -0.0743619 2.7426440 0.0930255 -0.2102291 0.1179346 2.7801911 2 Ba 2.1755915 0.0000000 -0.0890933 0.0000000 3.0805621 0.0000000 -0.1471638 -0.0000000 2.5115675 3 Ba 2.8471585 0.0666086 0.1941779 0.0462537 2.3405192 -0.0166817 0.1474953 0.0339496 2.6437646 4 Ba 2.8471585 -0.0666086 0.1941779 -0.0462537 2.3405192 0.0166817 0.1474953 -0.0339496 2.6437646 5 Ba 2.5737252 -0.0589642 -0.2759276 -0.0743619 2.7426440 0.0930255 -0.2102291 0.1179346 2.7801911 6 Ba 2.1755915 0.0000000 -0.0890933 0.0000000 3.0805621 0.0000000 -0.1471638 -0.0000000 2.5115675 7 Ba 2.8471585 -0.0666086 0.1941779 -0.0462537 2.3405192 0.0166817 0.1474953 -0.0339496 2.6437646 8 Ba 2.8471585 0.0666086 0.1941779 0.0462537 2.3405192 -0.0166817 0.1474953 0.0339496 2.6437646 9 Ba 2.5737252 0.0589642 -0.2759276 0.0743619 2.7426440 -0.0930255 -0.2102291 -0.1179346 2.7801911 10 Ba 2.5737252 0.0589642 -0.2759276 0.0743619 2.7426440 -0.0930255 -0.2102291 -0.1179346 2.7801911 11 Si 2.6292368 0.0000000 0.1199982 0.0000000 2.4179679 0.0000000 0.1992050 -0.0000000 3.1120395 12 Si 2.6292368 0.0000000 0.1199982 0.0000000 2.4179679 0.0000000 0.1992050 -0.0000000 3.1120395 13 Cl -1.2202430 0.0743771 0.0087562 0.1104110 -1.2693815 -0.0793923 -0.0078569 -0.1083451 -1.4547316 14 Cl -1.4985445 -0.0322703 0.0868368 -0.0789648 -1.2554395 0.0304790 0.1240047 0.0364904 -1.1490819 15 Cl -1.4985445 0.0322703 0.0868368 0.0789648 -1.2554395 -0.0304790 0.1240047 -0.0364904 -1.1490819 16 Cl -1.2202430 0.0743771 0.0087562 0.1104110 -1.2693815 -0.0793923 -0.0078569 -0.1083451 -1.4547316 17 Cl -1.2202430 -0.0743771 0.0087562 -0.1104110 -1.2693815 0.0793923 -0.0078569 0.1083451 -1.4547316 18 Cl -0.9920644 0.0000000 0.2692387 0.0000000 -1.4439567 0.0000000 0.2616511 -0.0000000 -1.4684225 19 Cl -1.4985445 -0.0322703 0.0868368 -0.0789648 -1.2554395 0.0304790 0.1240047 0.0364904 -1.1490819 20 Cl -1.2202430 -0.0743771 0.0087562 -0.1104110 -1.2693815 0.0793923 -0.0078569 0.1083451 -1.4547316 21 Cl -0.9920644 0.0000000 0.2692387 0.0000000 -1.4439567 0.0000000 0.2616511 -0.0000000 -1.4684225 22 Cl -1.3915649 0.0523729 -0.1095845 0.0799074 -1.3158136 -0.1230399 -0.0937059 -0.1209535 -1.2432346 23 Cl -1.4985445 0.0322703 0.0868368 0.0789648 -1.2554395 -0.0304790 0.1240047 -0.0364904 -1.1490819 24 Cl -1.3915649 -0.0523729 -0.1095845 -0.0799074 -1.3158136 0.1230399 -0.0937059 0.1209535 -1.2432346 25 O -1.8810175 0.0220780 -0.0668218 -0.0482817 -1.9666421 0.6223715 -0.0418200 0.6893164 -2.1953274 26 O -2.0316782 0.0287552 -0.0423011 0.0305788 -1.9610801 0.1443313 -0.1215871 0.1586306 -2.0807898 27 O -1.8810175 -0.0220780 -0.0668218 0.0482817 -1.9666421 -0.6223715 -0.0418200 -0.6893164 -2.1953274 28 O -2.0316782 -0.0287552 -0.0423011 -0.0305788 -1.9610801 -0.1443313 -0.1215871 -0.1586306 -2.0807898 29 O -2.0316782 -0.0287552 -0.0423011 -0.0305788 -1.9610801 -0.1443313 -0.1215871 -0.1586306 -2.0807898 30 O -1.8810175 -0.0220780 -0.0668218 0.0482817 -1.9666421 -0.6223715 -0.0418200 -0.6893164 -2.1953274 31 O -2.0316782 0.0287552 -0.0423011 0.0305788 -1.9610801 0.1443313 -0.1215871 0.1586306 -2.0807898 32 O -1.8810175 0.0220780 -0.0668218 -0.0482817 -1.9666421 0.6223715 -0.0418200 0.6893164 -2.1953274 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] Computing fc3[ 3, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] Computing fc3[ 51, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] Computing fc3[ 59, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] Computing fc3[ 67, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] Computing fc3[ 99, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [-0.0025 0.0000 0.0097] [ 0.0025 0.0000 -0.0097] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zx) -0.00000000 (zx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 11:45:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 11:45:12]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 1 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: C2/c (15) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 4.706226925176250 -7.342901979999998 0.000000000000000 b 4.706226925176250 7.342901979999998 0.000000000000000 c -2.912352324772973 0.000000000000000 11.317206345495959 Atomic positions (fractional): 1 Ba 0.57616379961855 0.31847870756055 0.02033333523143 137.327 2 Ba 0.79985034631852 0.20014965368148 0.75000000000000 137.327 3 Ba 0.07422550123156 0.22859748902397 0.13288668028684 137.327 4 Ba 0.77140251097603 0.92577449876844 0.36711331971316 137.327 5 Ba 0.42383620038145 0.68152129243945 0.97966666476857 137.327 6 Ba 0.20014965368148 0.79985034631852 0.25000000000000 137.327 7 Ba 0.22859748902397 0.07422550123156 0.63288668028684 137.327 8 Ba 0.92577449876844 0.77140251097603 0.86711331971316 137.327 9 Ba 0.31847870756055 0.57616379961855 0.52033333523143 137.327 10 Ba 0.68152129243945 0.42383620038145 0.47966666476857 137.327 11 Si 0.42207162746835 0.57792837253165 0.25000000000000 28.085 12 Si 0.57792837253165 0.42207162746835 0.75000000000000 28.085 13 Cl 0.85420939584182 0.79777512040342 0.13224859502105 35.453 14 Cl 0.28142526186164 0.98166079923715 0.04858963520455 35.453 15 Cl 0.98166079923715 0.28142526186164 0.54858963520455 35.453 16 Cl 0.14579060415818 0.20222487959658 0.86775140497895 35.453 17 Cl 0.20222487959658 0.14579060415818 0.36775140497895 35.453 18 Cl 0.75931042195598 0.24068957804402 0.25000000000000 35.453 19 Cl 0.71857473813836 0.01833920076285 0.95141036479545 35.453 20 Cl 0.79777512040342 0.85420939584182 0.63224859502105 35.453 21 Cl 0.24068957804401 0.75931042195598 0.75000000000000 35.453 22 Cl 0.50000000000000 0.00000000000000 0.50000000000000 35.453 23 Cl 0.01833920076286 0.71857473813836 0.45141036479545 35.453 24 Cl 0.00000000000000 0.50000000000000 0.00000000000000 35.453 25 O 0.55884318417401 0.59907970690114 0.36919384956654 15.999 26 O 0.47795703409246 0.76832525616512 0.21393625278815 15.999 27 O 0.40092029309886 0.44115681582599 0.13080615043346 15.999 28 O 0.76832525616512 0.47795703409246 0.71393625278815 15.999 29 O 0.23167474383488 0.52204296590754 0.28606374721185 15.999 30 O 0.59907970690114 0.55884318417401 0.86919384956654 15.999 31 O 0.52204296590754 0.23167474383488 0.78606374721185 15.999 32 O 0.44115681582599 0.40092029309886 0.63080615043346 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.824907700705001 0.000000000000000 0.000000000000000 b 0.000000000000000 14.685803959999996 0.000000000000000 c -2.912352324772973 0.000000000000000 11.317206345495959 Atomic positions (fractional): 1 Ba 0.22366062679478 0.87115745397100 0.02033333523143 137.327 > 1 2 Ba 0.72366062679478 0.87115745397100 0.02033333523143 137.327 > 1 3 Ba 0.25000000000000 0.70014965368148 0.75000000000000 137.327 > 3 4 Ba 0.75000000000000 0.70014965368148 0.75000000000000 137.327 > 3 5 Ba 0.07570574756388 0.07718599389620 0.13288668028684 137.327 > 5 6 Ba 0.57570574756388 0.07718599389620 0.13288668028684 137.327 > 5 7 Ba 0.42429425243612 0.07718599389620 0.36711331971316 137.327 > 7 8 Ba 0.92429425243612 0.07718599389620 0.36711331971316 137.327 > 7 9 Ba 0.27633937320522 0.12884254602900 0.97966666476857 137.327 > 9 10 Ba 0.77633937320522 0.12884254602900 0.97966666476857 137.327 > 9 11 Ba 0.25000000000000 0.29985034631852 0.25000000000000 137.327 > 11 12 Ba 0.75000000000000 0.29985034631852 0.25000000000000 137.327 > 11 13 Ba 0.07570574756388 0.92281400610380 0.63288668028684 137.327 > 13 14 Ba 0.57570574756388 0.92281400610380 0.63288668028684 137.327 > 13 15 Ba 0.42429425243612 0.92281400610380 0.86711331971316 137.327 > 15 16 Ba 0.92429425243612 0.92281400610380 0.86711331971316 137.327 > 15 17 Ba 0.22366062679478 0.12884254602900 0.52033333523143 137.327 > 17 18 Ba 0.72366062679478 0.12884254602900 0.52033333523143 137.327 > 17 19 Ba 0.27633937320522 0.87115745397100 0.47966666476857 137.327 > 19 20 Ba 0.77633937320522 0.87115745397100 0.47966666476857 137.327 > 19 21 Ba 0.47366062679478 0.37115745397100 0.02033333523143 137.327 > 1 22 Ba 0.97366062679478 0.37115745397100 0.02033333523143 137.327 > 1 23 Ba 0.00000000000000 0.20014965368148 0.75000000000000 137.327 > 3 24 Ba 0.50000000000000 0.20014965368148 0.75000000000000 137.327 > 3 25 Ba 0.32570574756388 0.57718599389620 0.13288668028684 137.327 > 5 26 Ba 0.82570574756388 0.57718599389620 0.13288668028684 137.327 > 5 27 Ba 0.17429425243612 0.57718599389620 0.36711331971316 137.327 > 7 28 Ba 0.67429425243612 0.57718599389620 0.36711331971316 137.327 > 7 29 Ba 0.02633937320522 0.62884254602900 0.97966666476857 137.327 > 9 30 Ba 0.52633937320522 0.62884254602900 0.97966666476857 137.327 > 9 31 Ba 0.00000000000000 0.79985034631852 0.25000000000000 137.327 > 11 32 Ba 0.50000000000000 0.79985034631852 0.25000000000000 137.327 > 11 33 Ba 0.32570574756388 0.42281400610380 0.63288668028684 137.327 > 13 34 Ba 0.82570574756388 0.42281400610380 0.63288668028684 137.327 > 13 35 Ba 0.17429425243612 0.42281400610380 0.86711331971316 137.327 > 15 36 Ba 0.67429425243612 0.42281400610380 0.86711331971316 137.327 > 15 37 Ba 0.47366062679478 0.62884254602900 0.52033333523143 137.327 > 17 38 Ba 0.97366062679478 0.62884254602900 0.52033333523143 137.327 > 17 39 Ba 0.02633937320522 0.37115745397100 0.47966666476857 137.327 > 19 40 Ba 0.52633937320522 0.37115745397100 0.47966666476857 137.327 > 19 41 Si 0.25000000000000 0.07792837253165 0.25000000000000 28.085 > 41 42 Si 0.75000000000000 0.07792837253165 0.25000000000000 28.085 > 41 43 Si 0.25000000000000 0.92207162746835 0.75000000000000 28.085 > 43 44 Si 0.75000000000000 0.92207162746835 0.75000000000000 28.085 > 43 45 Si 0.00000000000000 0.57792837253165 0.25000000000000 28.085 > 41 46 Si 0.50000000000000 0.57792837253165 0.25000000000000 28.085 > 41 47 Si 0.00000000000000 0.42207162746835 0.75000000000000 28.085 > 43 48 Si 0.50000000000000 0.42207162746835 0.75000000000000 28.085 > 43 49 Cl 0.41299612906131 0.97178286228080 0.13224859502105 35.453 > 49 50 Cl 0.91299612906131 0.97178286228080 0.13224859502105 35.453 > 49 51 Cl 0.31577151527470 0.35011776868775 0.04858963520455 35.453 > 51 52 Cl 0.81577151527470 0.35011776868775 0.04858963520455 35.453 > 51 53 Cl 0.31577151527470 0.64988223131225 0.54858963520455 35.453 > 53 54 Cl 0.81577151527470 0.64988223131225 0.54858963520455 35.453 > 53 55 Cl 0.08700387093869 0.02821713771920 0.86775140497895 35.453 > 55 56 Cl 0.58700387093869 0.02821713771920 0.86775140497895 35.453 > 55 57 Cl 0.08700387093869 0.97178286228080 0.36775140497895 35.453 > 57 58 Cl 0.58700387093869 0.97178286228080 0.36775140497895 35.453 > 57 59 Cl 0.25000000000000 0.74068957804402 0.25000000000000 35.453 > 59 60 Cl 0.75000000000000 0.74068957804402 0.25000000000000 35.453 > 59 61 Cl 0.18422848472530 0.64988223131225 0.95141036479545 35.453 > 61 62 Cl 0.68422848472530 0.64988223131225 0.95141036479545 35.453 > 61 63 Cl 0.41299612906131 0.02821713771920 0.63224859502105 35.453 > 63 64 Cl 0.91299612906131 0.02821713771920 0.63224859502105 35.453 > 63 65 Cl 0.25000000000000 0.25931042195599 0.75000000000000 35.453 > 65 66 Cl 0.75000000000000 0.25931042195599 0.75000000000000 35.453 > 65 67 Cl 0.37500000000000 0.25000000000000 0.50000000000000 35.453 > 67 68 Cl 0.87500000000000 0.25000000000000 0.50000000000000 35.453 > 67 69 Cl 0.18422848472530 0.35011776868775 0.45141036479545 35.453 > 69 70 Cl 0.68422848472530 0.35011776868775 0.45141036479545 35.453 > 69 71 Cl 0.37500000000000 0.75000000000000 0.00000000000000 35.453 > 71 72 Cl 0.87500000000000 0.75000000000000 0.00000000000000 35.453 > 71 73 Cl 0.16299612906131 0.47178286228080 0.13224859502105 35.453 > 49 74 Cl 0.66299612906131 0.47178286228080 0.13224859502105 35.453 > 49 75 Cl 0.06577151527470 0.85011776868775 0.04858963520455 35.453 > 51 76 Cl 0.56577151527470 0.85011776868775 0.04858963520455 35.453 > 51 77 Cl 0.06577151527470 0.14988223131225 0.54858963520455 35.453 > 53 78 Cl 0.56577151527470 0.14988223131225 0.54858963520455 35.453 > 53 79 Cl 0.33700387093869 0.52821713771920 0.86775140497895 35.453 > 55 80 Cl 0.83700387093869 0.52821713771920 0.86775140497895 35.453 > 55 81 Cl 0.33700387093869 0.47178286228080 0.36775140497895 35.453 > 57 82 Cl 0.83700387093869 0.47178286228080 0.36775140497895 35.453 > 57 83 Cl 0.00000000000000 0.24068957804402 0.25000000000000 35.453 > 59 84 Cl 0.50000000000000 0.24068957804402 0.25000000000000 35.453 > 59 85 Cl 0.43422848472530 0.14988223131225 0.95141036479545 35.453 > 61 86 Cl 0.93422848472530 0.14988223131225 0.95141036479545 35.453 > 61 87 Cl 0.16299612906131 0.52821713771920 0.63224859502105 35.453 > 63 88 Cl 0.66299612906131 0.52821713771920 0.63224859502105 35.453 > 63 89 Cl 0.00000000000000 0.75931042195598 0.75000000000000 35.453 > 65 90 Cl 0.50000000000000 0.75931042195598 0.75000000000000 35.453 > 65 91 Cl 0.12500000000000 0.75000000000000 0.50000000000000 35.453 > 67 92 Cl 0.62500000000000 0.75000000000000 0.50000000000000 35.453 > 67 93 Cl 0.43422848472530 0.85011776868775 0.45141036479545 35.453 > 69 94 Cl 0.93422848472530 0.85011776868775 0.45141036479545 35.453 > 69 95 Cl 0.12500000000000 0.25000000000000 0.00000000000000 35.453 > 71 96 Cl 0.62500000000000 0.25000000000000 0.00000000000000 35.453 > 71 97 O 0.28948072276879 0.02011826136357 0.36919384956654 15.999 > 97 98 O 0.78948072276879 0.02011826136357 0.36919384956654 15.999 > 97 99 O 0.31157057256440 0.14518411103633 0.21393625278815 15.999 > 99 100 O 0.81157057256440 0.14518411103633 0.21393625278815 15.999 > 99 101 O 0.21051927723121 0.02011826136357 0.13080615043346 15.999 > 101 102 O 0.71051927723121 0.02011826136357 0.13080615043346 15.999 > 101 103 O 0.31157057256440 0.85481588896367 0.71393625278815 15.999 > 103 104 O 0.81157057256440 0.85481588896367 0.71393625278815 15.999 > 103 105 O 0.18842942743560 0.14518411103633 0.28606374721185 15.999 > 105 106 O 0.68842942743560 0.14518411103633 0.28606374721185 15.999 > 105 107 O 0.28948072276879 0.97988173863643 0.86919384956654 15.999 > 107 108 O 0.78948072276879 0.97988173863643 0.86919384956654 15.999 > 107 109 O 0.18842942743560 0.85481588896367 0.78606374721185 15.999 > 109 110 O 0.68842942743560 0.85481588896367 0.78606374721185 15.999 > 109 111 O 0.21051927723121 0.97988173863643 0.63080615043346 15.999 > 111 112 O 0.71051927723121 0.97988173863643 0.63080615043346 15.999 > 111 113 O 0.03948072276879 0.52011826136357 0.36919384956654 15.999 > 97 114 O 0.53948072276879 0.52011826136357 0.36919384956654 15.999 > 97 115 O 0.06157057256440 0.64518411103633 0.21393625278815 15.999 > 99 116 O 0.56157057256440 0.64518411103633 0.21393625278815 15.999 > 99 117 O 0.46051927723121 0.52011826136357 0.13080615043346 15.999 > 101 118 O 0.96051927723121 0.52011826136357 0.13080615043346 15.999 > 101 119 O 0.06157057256440 0.35481588896367 0.71393625278815 15.999 > 103 120 O 0.56157057256440 0.35481588896367 0.71393625278815 15.999 > 103 121 O 0.43842942743560 0.64518411103633 0.28606374721185 15.999 > 105 122 O 0.93842942743560 0.64518411103633 0.28606374721185 15.999 > 105 123 O 0.03948072276879 0.47988173863643 0.86919384956654 15.999 > 107 124 O 0.53948072276879 0.47988173863643 0.86919384956654 15.999 > 107 125 O 0.43842942743560 0.35481588896367 0.78606374721185 15.999 > 109 126 O 0.93842942743560 0.35481588896367 0.78606374721185 15.999 > 109 127 O 0.46051927723121 0.47988173863643 0.63080615043346 15.999 > 111 128 O 0.96051927723121 0.47988173863643 0.63080615043346 15.999 > 111 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.2278431 0.0000000 -0.0250980 0.0000000 3.2459097 0.0000000 -0.0250967 0.0000000 3.2961223 -------------------------- Born effective charges -------------------------- 1 Ba 2.5737252 -0.0589642 -0.2759276 -0.0743619 2.7426440 0.0930255 -0.2102291 0.1179346 2.7801911 2 Ba 2.1755915 0.0000000 -0.0890933 0.0000000 3.0805621 0.0000000 -0.1471638 -0.0000000 2.5115675 3 Ba 2.8471585 0.0666086 0.1941779 0.0462537 2.3405192 -0.0166817 0.1474953 0.0339496 2.6437646 4 Ba 2.8471585 -0.0666086 0.1941779 -0.0462537 2.3405192 0.0166817 0.1474953 -0.0339496 2.6437646 5 Ba 2.5737252 -0.0589642 -0.2759276 -0.0743619 2.7426440 0.0930255 -0.2102291 0.1179346 2.7801911 6 Ba 2.1755915 0.0000000 -0.0890933 0.0000000 3.0805621 0.0000000 -0.1471638 -0.0000000 2.5115675 7 Ba 2.8471585 -0.0666086 0.1941779 -0.0462537 2.3405192 0.0166817 0.1474953 -0.0339496 2.6437646 8 Ba 2.8471585 0.0666086 0.1941779 0.0462537 2.3405192 -0.0166817 0.1474953 0.0339496 2.6437646 9 Ba 2.5737252 0.0589642 -0.2759276 0.0743619 2.7426440 -0.0930255 -0.2102291 -0.1179346 2.7801911 10 Ba 2.5737252 0.0589642 -0.2759276 0.0743619 2.7426440 -0.0930255 -0.2102291 -0.1179346 2.7801911 11 Si 2.6292368 0.0000000 0.1199982 0.0000000 2.4179679 0.0000000 0.1992050 -0.0000000 3.1120395 12 Si 2.6292368 0.0000000 0.1199982 0.0000000 2.4179679 0.0000000 0.1992050 -0.0000000 3.1120395 13 Cl -1.2202430 0.0743771 0.0087562 0.1104110 -1.2693815 -0.0793923 -0.0078569 -0.1083451 -1.4547316 14 Cl -1.4985445 -0.0322703 0.0868368 -0.0789648 -1.2554395 0.0304790 0.1240047 0.0364904 -1.1490819 15 Cl -1.4985445 0.0322703 0.0868368 0.0789648 -1.2554395 -0.0304790 0.1240047 -0.0364904 -1.1490819 16 Cl -1.2202430 0.0743771 0.0087562 0.1104110 -1.2693815 -0.0793923 -0.0078569 -0.1083451 -1.4547316 17 Cl -1.2202430 -0.0743771 0.0087562 -0.1104110 -1.2693815 0.0793923 -0.0078569 0.1083451 -1.4547316 18 Cl -0.9920644 0.0000000 0.2692387 0.0000000 -1.4439567 0.0000000 0.2616511 -0.0000000 -1.4684225 19 Cl -1.4985445 -0.0322703 0.0868368 -0.0789648 -1.2554395 0.0304790 0.1240047 0.0364904 -1.1490819 20 Cl -1.2202430 -0.0743771 0.0087562 -0.1104110 -1.2693815 0.0793923 -0.0078569 0.1083451 -1.4547316 21 Cl -0.9920644 0.0000000 0.2692387 0.0000000 -1.4439567 0.0000000 0.2616511 -0.0000000 -1.4684225 22 Cl -1.3915649 0.0523729 -0.1095845 0.0799074 -1.3158136 -0.1230399 -0.0937059 -0.1209535 -1.2432346 23 Cl -1.4985445 0.0322703 0.0868368 0.0789648 -1.2554395 -0.0304790 0.1240047 -0.0364904 -1.1490819 24 Cl -1.3915649 -0.0523729 -0.1095845 -0.0799074 -1.3158136 0.1230399 -0.0937059 0.1209535 -1.2432346 25 O -1.8810175 0.0220780 -0.0668218 -0.0482817 -1.9666421 0.6223715 -0.0418200 0.6893164 -2.1953274 26 O -2.0316782 0.0287552 -0.0423011 0.0305788 -1.9610801 0.1443313 -0.1215871 0.1586306 -2.0807898 27 O -1.8810175 -0.0220780 -0.0668218 0.0482817 -1.9666421 -0.6223715 -0.0418200 -0.6893164 -2.1953274 28 O -2.0316782 -0.0287552 -0.0423011 -0.0305788 -1.9610801 -0.1443313 -0.1215871 -0.1586306 -2.0807898 29 O -2.0316782 -0.0287552 -0.0423011 -0.0305788 -1.9610801 -0.1443313 -0.1215871 -0.1586306 -2.0807898 30 O -1.8810175 -0.0220780 -0.0668218 0.0482817 -1.9666421 -0.6223715 -0.0418200 -0.6893164 -2.1953274 31 O -2.0316782 0.0287552 -0.0423011 0.0305788 -1.9610801 0.1443313 -0.1215871 0.1586306 -2.0807898 32 O -1.8810175 0.0220780 -0.0668218 -0.0482817 -1.9666421 0.6223715 -0.0418200 0.6893164 -2.1953274 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yyy) -0.00000000 (yyy) -0.00000000 (yyy) Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 6 6 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.45, Number of G-points: 289, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/47) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 47 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.947 ( 0.000 0.000 0.000) 0.000 0.995 ( 0.000 0.000 0.000) 0.000 1.300 ( 0.000 0.000 0.000) 0.000 1.352 ( 0.000 0.000 0.000) 0.000 1.545 ( 0.000 0.000 0.000) 0.000 1.613 ( 0.000 0.000 0.000) 0.000 1.771 ( 0.000 0.000 0.000) 0.000 1.823 ( 0.000 0.000 0.000) 0.000 1.945 ( 0.000 0.000 0.000) 0.000 2.008 ( 0.000 0.000 0.000) 0.000 2.032 ( 0.000 0.000 0.000) 0.000 2.119 ( 0.000 0.000 0.000) 0.000 2.129 ( 0.000 0.000 0.000) 0.000 2.140 ( 0.000 0.000 0.000) 0.000 2.192 ( 0.000 0.000 0.000) 0.000 2.366 ( 0.000 0.000 0.000) 0.000 2.382 ( 0.000 0.000 0.000) 0.000 2.454 ( 0.000 0.000 0.000) 0.000 2.475 ( 0.000 0.000 0.000) 0.000 2.501 ( 0.000 0.000 0.000) 0.000 2.531 ( 0.000 0.000 0.000) 0.000 2.558 ( 0.000 0.000 0.000) 0.000 2.659 ( 0.000 0.000 0.000) 0.000 2.775 ( 0.000 0.000 0.000) 0.000 2.782 ( 0.000 0.000 0.000) 0.000 2.822 ( 0.000 0.000 0.000) 0.000 2.906 ( 0.000 0.000 0.000) 0.000 2.908 ( 0.000 0.000 0.000) 0.000 2.912 ( 0.000 0.000 0.000) 0.000 3.032 ( 0.000 0.000 0.000) 0.000 3.142 ( 0.000 0.000 0.000) 0.000 3.174 ( 0.000 0.000 0.000) 0.000 3.223 ( 0.000 0.000 0.000) 0.000 3.346 ( 0.000 0.000 0.000) 0.000 3.436 ( 0.000 0.000 0.000) 0.000 3.536 ( 0.000 0.000 0.000) 0.000 3.582 ( 0.000 0.000 0.000) 0.000 3.585 ( 0.000 0.000 0.000) 0.000 3.619 ( 0.000 0.000 0.000) 0.000 3.638 ( 0.000 0.000 0.000) 0.000 3.839 ( 0.000 0.000 0.000) 0.000 3.911 ( 0.000 0.000 0.000) 0.000 3.953 ( 0.000 0.000 0.000) 0.000 4.058 ( 0.000 0.000 0.000) 0.000 4.212 ( 0.000 0.000 0.000) 0.000 4.241 ( 0.000 0.000 0.000) 0.000 4.287 ( 0.000 0.000 0.000) 0.000 4.327 ( 0.000 0.000 0.000) 0.000 4.337 ( 0.000 0.000 0.000) 0.000 4.425 ( 0.000 0.000 0.000) 0.000 4.535 ( 0.000 0.000 0.000) 0.000 4.556 ( 0.000 0.000 0.000) 0.000 4.755 ( 0.000 0.000 0.000) 0.000 4.773 ( 0.000 0.000 0.000) 0.000 4.858 ( 0.000 0.000 0.000) 0.000 5.018 ( 0.000 0.000 0.000) 0.000 5.059 ( 0.000 0.000 0.000) 0.000 5.086 ( 0.000 0.000 0.000) 0.000 5.122 ( 0.000 0.000 0.000) 0.000 5.160 ( 0.000 0.000 0.000) 0.000 5.520 ( 0.000 0.000 0.000) 0.000 5.663 ( 0.000 0.000 0.000) 0.000 5.770 ( 0.000 0.000 0.000) 0.000 6.093 ( 0.000 0.000 0.000) 0.000 6.155 ( 0.000 0.000 0.000) 0.000 6.182 ( 0.000 0.000 0.000) 0.000 6.193 ( 0.000 0.000 0.000) 0.000 6.444 ( 0.000 0.000 0.000) 0.000 6.656 ( 0.000 0.000 0.000) 0.000 6.854 ( 0.000 0.000 0.000) 0.000 7.131 ( 0.000 0.000 0.000) 0.000 7.153 ( 0.000 0.000 0.000) 0.000 7.528 ( 0.000 0.000 0.000) 0.000 7.651 ( 0.000 0.000 0.000) 0.000 8.239 ( 0.000 0.000 0.000) 0.000 10.523 ( 0.000 0.000 0.000) 0.000 10.849 ( 0.000 0.000 0.000) 0.000 11.770 ( 0.000 0.000 0.000) 0.000 12.088 ( 0.000 0.000 0.000) 0.000 14.245 ( 0.000 0.000 0.000) 0.000 14.257 ( 0.000 0.000 0.000) 0.000 14.295 ( 0.000 0.000 0.000) 0.000 14.392 ( 0.000 0.000 0.000) 0.000 15.349 ( 0.000 0.000 0.000) 0.000 15.408 ( 0.000 0.000 0.000) 0.000 23.697 ( 0.000 0.000 0.000) 0.000 23.713 ( 0.000 0.000 0.000) 0.000 25.550 ( 0.000 0.000 0.000) 0.000 25.559 ( 0.000 0.000 0.000) 0.000 25.810 ( 0.000 0.000 0.000) 0.000 25.940 ( 0.000 0.000 0.000) 0.000 27.124 ( 0.000 0.000 0.000) 0.000 27.753 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/47) ======================= q-point: ( 0.17 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.408 ( 11.078 -14.181 6.619) 19.173 0.462 ( 15.799 -14.057 3.193) 21.386 0.688 ( 21.386 -17.890 5.726) 28.464 0.992 ( 1.837 -3.058 2.374) 4.285 1.089 ( 7.266 -0.449 1.260) 7.388 1.252 ( -0.963 -1.804 -4.129) 4.607 1.413 ( 2.744 -0.117 1.986) 3.390 1.590 ( -3.272 -0.224 1.918) 3.799 1.673 ( 4.891 4.130 2.188) 6.766 1.738 ( -3.844 0.295 -1.603) 4.176 1.809 ( -0.508 2.500 -6.827) 7.288 1.887 ( 2.302 -1.176 -1.135) 2.824 1.962 ( -3.982 5.756 -8.878) 11.305 2.035 ( -2.438 6.204 7.273) 9.866 2.103 ( 4.241 6.593 0.747) 7.875 2.138 ( -0.285 -2.654 4.822) 5.512 2.202 ( -1.144 0.797 2.717) 3.054 2.283 ( 0.484 -3.832 -2.290) 4.490 2.320 ( -4.269 0.313 4.368) 6.116 2.379 ( -0.975 2.373 -4.102) 4.838 2.447 ( 1.094 0.234 -1.611) 1.961 2.464 ( -3.247 0.832 1.305) 3.597 2.527 ( 1.880 -3.550 -0.542) 4.053 2.573 ( 0.383 1.914 -0.357) 1.984 2.602 ( -3.260 -6.394 2.417) 7.573 2.630 ( 1.956 1.269 1.837) 2.968 2.804 ( -1.433 1.914 2.640) 3.562 2.810 ( 0.614 5.423 1.386) 5.631 2.849 ( -1.035 1.362 0.637) 1.825 2.893 ( -0.363 -1.399 -1.638) 2.185 2.960 ( 0.164 -2.938 2.760) 4.034 3.070 ( 3.692 1.571 -2.431) 4.692 3.074 ( -2.447 -0.147 -2.479) 3.487 3.114 ( 0.168 -0.402 -1.015) 1.105 3.149 ( 1.975 1.795 1.310) 2.973 3.226 ( -0.142 4.128 -2.236) 4.697 3.367 ( -0.222 -4.224 2.549) 4.939 3.448 ( -1.770 -1.274 -0.956) 2.381 3.504 ( -2.211 1.278 -0.246) 2.565 3.574 ( 1.993 1.593 -2.915) 3.874 3.609 ( -0.040 -0.739 -1.806) 1.952 3.646 ( 0.863 -2.026 -2.295) 3.181 3.697 ( -4.296 -6.777 -1.240) 8.119 3.818 ( -2.042 1.213 -0.617) 2.454 3.879 ( -6.889 0.430 4.071) 8.014 3.968 ( 0.742 -0.846 -1.480) 1.859 4.060 ( 0.648 1.007 4.007) 4.182 4.204 ( -2.115 -2.016 3.454) 4.524 4.270 ( -2.247 -1.756 1.018) 3.028 4.300 ( 2.446 3.770 0.059) 4.494 4.345 ( 0.082 0.405 -3.040) 3.068 4.386 ( 0.065 -1.213 0.571) 1.342 4.483 ( 4.647 -2.068 -5.866) 7.764 4.558 ( 0.556 -0.038 -2.450) 2.513 4.709 ( -1.564 4.264 1.907) 4.926 4.760 ( -2.338 -1.424 1.100) 2.950 4.840 ( 1.504 1.034 -1.736) 2.519 4.922 ( 4.096 3.975 -4.427) 7.224 4.961 ( -4.521 0.514 0.351) 4.563 5.072 ( 0.978 0.865 -3.736) 3.957 5.121 ( -0.001 -1.825 -0.035) 1.826 5.158 ( 2.572 -0.647 -0.506) 2.700 5.248 ( 2.777 2.347 10.067) 10.703 5.503 ( 0.114 2.706 1.520) 3.106 5.775 ( -8.275 -12.025 0.721) 14.615 5.809 ( 0.127 -4.602 0.139) 4.605 6.112 ( 1.251 -1.082 0.287) 1.678 6.181 ( 1.323 1.406 -0.027) 1.931 6.218 ( 1.536 -1.143 -0.246) 1.930 6.259 ( 2.771 -2.124 0.913) 3.609 6.664 ( 2.610 1.402 -5.109) 5.906 6.736 ( 7.935 1.799 -24.355) 25.678 6.991 ( 3.416 11.058 5.874) 12.978 7.129 ( -0.343 0.799 -0.411) 0.962 7.143 ( -0.561 -0.002 1.853) 1.936 7.576 ( -1.538 -4.209 -2.939) 5.359 8.161 ( -6.378 2.890 15.911) 17.384 8.193 ( -4.562 1.226 3.524) 5.894 10.530 ( 0.033 -0.864 0.290) 0.912 10.844 ( -0.348 0.138 -0.388) 0.539 11.787 ( 1.622 0.324 1.055) 1.962 12.104 ( 0.981 -0.922 0.449) 1.419 14.247 ( -0.174 0.234 0.370) 0.471 14.300 ( -0.062 -0.943 -0.519) 1.079 14.396 ( 0.970 -0.306 -1.697) 1.978 14.434 ( 0.928 -4.666 -10.065) 11.132 15.329 ( -1.119 1.018 -0.765) 1.695 15.593 ( 1.704 6.294 10.529) 12.385 23.696 ( -0.102 -0.021 0.040) 0.112 23.713 ( -0.071 -0.059 -0.003) 0.092 25.567 ( 1.401 -0.162 0.859) 1.651 25.688 ( 7.984 9.748 -7.199) 14.512 25.817 ( 0.124 -0.813 0.306) 0.878 26.122 ( -7.748 -15.635 -12.899) 21.699 27.284 ( -2.850 6.199 24.163) 25.108 27.720 ( -2.396 1.764 0.344) 2.995 ======================= Grid point 2 (3/47) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.750 ( 7.177 -10.855 7.472) 15.006 0.895 ( 13.512 -12.614 3.919) 18.896 0.981 ( 0.233 -0.909 2.138) 2.335 1.153 ( 3.972 -6.477 1.195) 7.691 1.220 ( 5.057 -1.404 -0.850) 5.316 1.392 ( 9.989 -3.301 -3.403) 11.057 1.449 ( 0.216 -0.067 -1.830) 1.843 1.558 ( 2.539 -3.840 2.257) 5.127 1.654 ( -4.441 1.530 1.376) 4.894 1.662 ( -2.278 2.078 -1.566) 3.458 1.780 ( -4.823 3.539 -4.333) 7.387 1.813 ( 4.037 -0.837 -5.786) 7.104 1.941 ( 0.956 1.055 3.161) 3.466 1.967 ( -0.057 3.894 2.596) 4.681 2.078 ( -1.039 4.966 0.426) 5.092 2.151 ( 0.001 0.615 3.256) 3.313 2.161 ( -1.223 1.025 -0.156) 1.603 2.275 ( -0.194 -0.755 -1.004) 1.271 2.309 ( 0.624 -0.128 1.510) 1.639 2.327 ( -1.668 4.688 1.979) 5.355 2.446 ( 2.984 1.476 1.008) 3.478 2.469 ( 0.451 0.162 -1.240) 1.330 2.543 ( -0.651 -2.718 0.237) 2.805 2.594 ( 0.169 -1.024 -0.602) 1.200 2.630 ( 0.458 1.490 -0.390) 1.607 2.661 ( 2.350 0.552 -0.914) 2.582 2.736 ( -4.599 0.718 3.561) 5.861 2.783 ( -1.137 1.264 0.737) 1.853 2.787 ( -2.667 0.897 2.031) 3.470 2.866 ( -1.763 -2.815 -1.446) 3.622 2.991 ( -1.634 0.260 -1.965) 2.568 3.033 ( 0.384 1.767 0.110) 1.811 3.085 ( -0.510 2.798 1.078) 3.042 3.129 ( -0.909 -0.380 1.545) 1.832 3.137 ( -0.271 0.842 1.042) 1.367 3.201 ( 2.006 -2.179 -4.868) 5.698 3.422 ( -0.340 1.141 -0.297) 1.227 3.425 ( -0.171 -2.365 2.436) 3.399 3.462 ( -1.555 -0.178 -1.244) 1.999 3.541 ( -2.480 0.966 -3.231) 4.187 3.605 ( 0.033 -1.388 -4.473) 4.683 3.651 ( -1.959 -0.542 -0.147) 2.038 3.690 ( 0.255 -1.066 1.485) 1.846 3.757 ( -2.762 -0.082 -1.021) 2.946 3.798 ( -1.997 -0.587 -0.961) 2.293 3.970 ( -0.427 0.991 -0.212) 1.100 4.082 ( 0.994 0.731 1.271) 1.771 4.226 ( -0.571 -2.408 -0.157) 2.480 4.281 ( 0.437 -2.530 3.303) 4.184 4.319 ( 0.326 1.288 0.462) 1.406 4.326 ( 1.848 1.655 2.004) 3.188 4.420 ( 1.811 -1.034 0.468) 2.137 4.540 ( -0.211 1.123 -1.600) 1.966 4.566 ( 3.904 -0.327 -2.742) 4.782 4.672 ( 1.319 1.258 -0.292) 1.846 4.725 ( -3.581 -1.249 1.027) 3.929 4.836 ( -1.467 -0.596 -0.914) 1.828 4.871 ( -4.618 -1.545 0.086) 4.871 4.916 ( 0.852 3.113 -2.096) 3.848 5.063 ( 0.743 1.829 -1.258) 2.341 5.132 ( -0.239 -0.224 0.903) 0.961 5.201 ( 1.611 -0.450 -0.148) 1.679 5.313 ( 2.628 0.864 3.455) 4.426 5.494 ( 0.951 1.708 1.212) 2.300 5.767 ( -3.121 -4.069 0.415) 5.144 5.855 ( 0.254 -2.369 0.172) 2.389 6.154 ( 0.900 -1.609 1.143) 2.169 6.194 ( 1.970 1.314 -1.065) 2.596 6.258 ( 1.221 -1.017 0.338) 1.624 6.353 ( 3.594 -1.680 2.365) 4.619 6.659 ( 1.688 1.606 -4.761) 5.301 6.741 ( 2.039 0.208 -10.576) 10.772 6.952 ( 0.144 3.933 3.249) 5.104 7.102 ( -0.569 1.665 0.793) 1.930 7.154 ( 0.062 -0.700 1.269) 1.450 7.583 ( -0.239 -1.254 -0.940) 1.585 8.080 ( -2.397 2.270 -0.069) 3.302 8.110 ( -5.064 1.165 5.300) 7.422 10.543 ( 0.070 -0.916 0.337) 0.978 10.833 ( -0.371 0.162 -0.424) 0.587 11.819 ( 1.565 0.381 1.030) 1.911 12.136 ( 0.923 -0.888 0.393) 1.339 14.243 ( 0.131 0.635 0.310) 0.718 14.305 ( -0.180 -0.664 -0.599) 0.913 14.419 ( 1.245 -0.791 -0.109) 1.479 14.453 ( 0.156 -1.974 -3.422) 3.954 15.293 ( -0.953 0.848 -0.857) 1.537 15.599 ( 0.380 1.560 3.326) 3.693 23.694 ( -0.100 -0.025 0.037) 0.110 23.712 ( -0.073 -0.055 -0.002) 0.091 25.602 ( 1.391 -0.335 1.099) 1.804 25.684 ( 2.952 4.043 -2.740) 5.707 25.833 ( 0.165 -0.933 0.389) 1.024 26.101 ( -3.065 -4.959 -4.966) 7.658 27.272 ( -1.137 2.301 7.850) 8.259 27.653 ( -2.351 1.745 0.223) 2.937 ======================= Grid point 3 (4/47) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.941 ( 0.000 -0.000 -0.000) 0.000 0.956 ( 0.000 -0.000 0.000) 0.000 1.189 ( 0.000 -0.000 0.000) 0.000 1.198 ( 0.000 -0.000 -0.000) 0.000 1.251 ( 0.000 -0.000 0.000) 0.000 1.396 ( 0.000 -0.000 0.000) 0.000 1.507 ( 0.000 -0.000 -0.000) 0.000 1.522 ( -0.000 0.000 0.000) 0.000 1.634 ( 0.000 -0.000 0.000) 0.000 1.682 ( 0.000 -0.000 0.000) 0.000 1.708 ( 0.000 -0.000 -0.000) 0.000 1.873 ( 0.000 0.000 0.000) 0.000 1.937 ( 0.000 -0.000 -0.000) 0.000 1.998 ( -0.000 0.000 0.000) 0.000 2.001 ( 0.000 -0.000 -0.000) 0.000 2.112 ( 0.000 -0.000 -0.000) 0.000 2.192 ( 0.000 -0.000 -0.000) 0.000 2.262 ( 0.000 -0.000 0.000) 0.000 2.290 ( 0.000 0.000 0.000) 0.000 2.340 ( 0.000 0.000 0.000) 0.000 2.461 ( -0.000 -0.000 0.000) 0.000 2.469 ( 0.000 0.000 -0.000) 0.000 2.553 ( 0.000 -0.000 -0.000) 0.000 2.588 ( 0.000 -0.000 0.000) 0.000 2.607 ( 0.000 -0.000 0.000) 0.000 2.682 ( 0.000 0.000 -0.000) 0.000 2.714 ( -0.000 0.000 0.000) 0.000 2.721 ( 0.000 -0.000 0.000) 0.000 2.792 ( 0.000 -0.000 0.000) 0.000 2.895 ( 0.000 -0.000 -0.000) 0.000 2.944 ( 0.000 -0.000 0.000) 0.000 2.991 ( 0.000 -0.000 0.000) 0.000 3.080 ( -0.000 -0.000 -0.000) 0.000 3.087 ( 0.000 0.000 0.000) 0.000 3.195 ( 0.000 0.000 0.000) 0.000 3.206 ( 0.000 -0.000 -0.000) 0.000 3.397 ( 0.000 -0.000 0.000) 0.000 3.442 ( 0.000 -0.000 -0.000) 0.000 3.460 ( 0.000 -0.000 0.000) 0.000 3.489 ( 0.000 -0.000 0.000) 0.000 3.597 ( 0.000 -0.000 -0.000) 0.000 3.640 ( 0.000 -0.000 0.000) 0.000 3.712 ( 0.000 -0.000 0.000) 0.000 3.728 ( 0.000 -0.000 0.000) 0.000 3.789 ( 0.000 -0.000 0.000) 0.000 3.951 ( 0.000 -0.000 0.000) 0.000 4.089 ( 0.000 -0.000 -0.000) 0.000 4.238 ( 0.000 -0.000 0.000) 0.000 4.304 ( -0.000 -0.000 0.000) 0.000 4.305 ( 0.000 -0.000 -0.000) 0.000 4.358 ( 0.000 -0.000 0.000) 0.000 4.460 ( 0.000 -0.000 0.000) 0.000 4.521 ( 0.000 -0.000 -0.000) 0.000 4.590 ( 0.000 -0.000 0.000) 0.000 4.695 ( 0.000 -0.000 0.000) 0.000 4.705 ( 0.000 -0.000 -0.000) 0.000 4.792 ( 0.000 -0.000 0.000) 0.000 4.852 ( 0.000 -0.000 -0.000) 0.000 4.894 ( 0.000 -0.000 0.000) 0.000 5.053 ( 0.000 -0.000 0.000) 0.000 5.132 ( 0.000 -0.000 0.000) 0.000 5.219 ( 0.000 -0.000 0.000) 0.000 5.340 ( 0.000 -0.000 0.000) 0.000 5.498 ( 0.000 -0.000 -0.000) 0.000 5.763 ( 0.000 -0.000 0.000) 0.000 5.871 ( 0.000 -0.000 0.000) 0.000 6.176 ( 0.000 -0.000 0.000) 0.000 6.204 ( 0.000 -0.000 -0.000) 0.000 6.277 ( 0.000 -0.000 -0.000) 0.000 6.407 ( 0.000 -0.000 0.000) 0.000 6.660 ( 0.000 -0.000 -0.000) 0.000 6.716 ( 0.000 -0.000 0.000) 0.000 6.942 ( 0.000 -0.000 0.000) 0.000 7.088 ( 0.000 -0.000 -0.000) 0.000 7.163 ( 0.000 -0.000 0.000) 0.000 7.586 ( 0.000 -0.000 -0.000) 0.000 8.048 ( -0.000 -0.000 0.000) 0.000 8.061 ( 0.000 -0.000 -0.000) 0.000 10.551 ( 0.000 -0.000 0.000) 0.000 10.827 ( 0.000 -0.000 0.000) 0.000 11.834 ( 0.000 -0.000 0.000) 0.000 12.152 ( 0.000 -0.000 0.000) 0.000 14.241 ( 0.000 -0.000 0.000) 0.000 14.305 ( 0.000 -0.000 0.000) 0.000 14.443 ( 0.000 -0.000 0.000) 0.000 14.451 ( 0.000 -0.000 -0.000) 0.000 15.277 ( 0.000 -0.000 0.000) 0.000 15.601 ( 0.000 -0.000 0.000) 0.000 23.694 ( 0.000 -0.000 0.000) 0.000 23.712 ( 0.000 -0.000 0.000) 0.000 25.621 ( 0.000 -0.000 0.000) 0.000 25.679 ( 0.000 0.000 -0.000) 0.000 25.842 ( 0.000 -0.000 0.000) 0.000 26.089 ( 0.000 -0.000 -0.000) 0.000 27.267 ( 0.000 -0.000 0.000) 0.000 27.620 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 8 (5/47) ======================= q-point: ( 0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.591 ( 16.332 -0.000 0.640) 16.344 0.688 ( 15.544 -0.000 2.366) 15.724 0.993 ( 12.205 -0.000 11.490) 16.762 1.003 ( 0.003 -0.000 2.563) 2.563 1.265 ( 5.770 -0.000 -2.324) 6.220 1.319 ( 15.626 -0.000 -0.019) 15.626 1.450 ( 1.480 -0.000 -0.405) 1.534 1.540 ( -1.199 0.000 -1.389) 1.835 1.667 ( -3.759 0.000 0.323) 3.772 1.683 ( -6.096 0.000 -1.783) 6.351 1.787 ( 2.633 -0.000 -3.507) 4.386 1.886 ( -1.535 0.000 -10.414) 10.526 1.977 ( 4.014 -0.000 -6.651) 7.768 2.085 ( -1.641 0.000 7.410) 7.590 2.092 ( -3.273 0.000 5.217) 6.159 2.120 ( -10.588 0.000 4.736) 11.599 2.158 ( -3.047 0.000 1.007) 3.209 2.204 ( 2.936 -0.000 -2.343) 3.756 2.333 ( 2.383 -0.000 1.174) 2.656 2.412 ( -2.186 0.000 3.216) 3.888 2.417 ( 1.019 -0.000 2.339) 2.551 2.452 ( 1.104 -0.000 -1.869) 2.171 2.554 ( -2.658 0.000 -2.728) 3.809 2.558 ( 5.759 -0.000 -2.375) 6.229 2.640 ( 3.037 -0.000 2.758) 4.102 2.680 ( 2.060 -0.000 0.126) 2.064 2.756 ( -6.288 0.000 4.841) 7.936 2.798 ( -7.952 0.000 2.314) 8.282 2.815 ( -0.531 0.000 -1.628) 1.713 2.914 ( 1.046 -0.000 0.402) 1.121 2.961 ( 0.735 -0.000 5.777) 5.824 2.987 ( 0.062 -0.000 -2.030) 2.031 3.115 ( -0.330 0.000 -2.502) 2.524 3.141 ( 4.059 -0.000 -5.921) 7.179 3.173 ( -2.064 0.000 -0.101) 2.067 3.283 ( 0.495 -0.000 -1.307) 1.398 3.305 ( -2.137 0.000 4.735) 5.195 3.418 ( -0.563 0.000 -1.394) 1.503 3.467 ( -1.859 0.000 1.600) 2.453 3.560 ( -2.152 0.000 -3.425) 4.045 3.564 ( -2.866 0.000 -7.766) 8.278 3.630 ( 0.688 -0.000 -0.570) 0.894 3.659 ( 1.131 -0.000 -0.976) 1.494 3.766 ( -3.424 0.000 -2.259) 4.102 3.797 ( -1.762 0.000 1.320) 2.202 3.973 ( 0.777 -0.000 -1.776) 1.939 4.129 ( 2.643 -0.000 5.215) 5.846 4.155 ( -2.912 0.000 4.585) 5.432 4.247 ( 0.573 -0.000 2.537) 2.601 4.338 ( 0.146 -0.000 -0.996) 1.007 4.360 ( 0.741 -0.000 2.013) 2.145 4.404 ( 1.917 -0.000 -0.149) 1.922 4.556 ( -0.306 0.000 -2.296) 2.316 4.563 ( 6.714 -0.000 -2.732) 7.248 4.698 ( -2.808 0.000 3.060) 4.153 4.710 ( -1.093 0.000 0.636) 1.264 4.826 ( -1.947 0.000 -1.948) 2.754 4.857 ( -5.702 0.000 -0.024) 5.702 4.963 ( 0.114 -0.000 -4.456) 4.458 5.089 ( 1.762 -0.000 -1.667) 2.425 5.126 ( 0.587 -0.000 0.545) 0.801 5.174 ( 0.369 -0.000 -1.554) 1.597 5.331 ( 0.418 -0.000 7.309) 7.321 5.521 ( -0.268 0.000 0.884) 0.924 5.702 ( 2.897 -0.000 -0.607) 2.960 5.823 ( 2.195 -0.000 0.270) 2.211 6.132 ( 1.013 -0.000 1.180) 1.555 6.220 ( 1.585 -0.000 -1.775) 2.380 6.229 ( 1.470 -0.000 1.537) 2.127 6.342 ( 5.226 -0.000 2.710) 5.887 6.686 ( 0.541 -0.000 -1.757) 1.838 6.732 ( 2.858 -0.000 -16.887) 17.127 7.042 ( -2.938 0.000 -0.990) 3.100 7.124 ( -1.918 0.000 3.336) 3.848 7.138 ( 0.561 -0.000 -0.308) 0.640 7.570 ( 2.319 -0.000 0.778) 2.446 8.092 ( -8.495 0.000 10.511) 13.515 8.112 ( -4.286 0.000 -1.833) 4.661 10.536 ( 0.712 -0.000 0.796) 1.068 10.836 ( -0.314 0.000 -0.676) 0.745 11.824 ( 1.394 -0.000 0.820) 1.617 12.129 ( 1.405 -0.000 1.725) 2.225 14.269 ( 1.184 -0.000 0.994) 1.546 14.290 ( -0.208 0.000 -0.720) 0.750 14.397 ( 2.452 -0.000 -6.527) 6.973 14.420 ( 0.751 -0.000 0.869) 1.149 15.302 ( -1.108 0.000 -2.881) 3.086 15.629 ( -2.387 0.000 5.131) 5.659 23.694 ( -0.105 0.000 0.085) 0.135 23.712 ( -0.033 0.000 -0.011) 0.035 25.596 ( 1.118 -0.000 1.310) 1.722 25.793 ( 1.576 -0.000 -12.637) 12.735 25.823 ( -0.120 0.000 2.610) 2.613 25.971 ( 2.226 -0.000 0.135) 2.230 27.308 ( -4.685 0.000 11.560) 12.474 27.675 ( -3.459 0.000 0.285) 3.471 ======================= Grid point 9 (6/47) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.861 ( 10.547 -0.687 4.111) 11.340 0.973 ( 4.905 -3.112 0.061) 5.809 1.027 ( 6.342 -6.283 -1.355) 9.030 1.195 ( 4.247 -0.465 2.417) 4.909 1.350 ( 5.121 3.963 -1.836) 6.731 1.442 ( 0.479 1.436 1.894) 2.424 1.493 ( 4.909 -0.918 -0.456) 5.014 1.565 ( -5.608 0.308 -2.178) 6.024 1.616 ( 2.839 0.237 -3.066) 4.186 1.637 ( 0.661 -1.752 1.979) 2.725 1.714 ( -2.120 4.217 -4.673) 6.642 1.832 ( -1.156 0.418 -4.672) 4.831 1.938 ( -2.237 -3.982 -3.607) 5.820 2.015 ( -0.560 3.352 4.196) 5.400 2.059 ( -2.559 1.459 2.493) 3.859 2.116 ( -2.583 -3.188 1.244) 4.288 2.182 ( 1.285 -5.685 2.829) 6.479 2.224 ( -0.251 2.297 -0.677) 2.408 2.302 ( -8.285 1.615 0.977) 8.498 2.355 ( -0.331 0.760 -4.258) 4.338 2.431 ( -0.210 0.184 5.007) 5.015 2.482 ( -1.231 -0.374 -1.660) 2.100 2.552 ( 3.931 -1.356 -2.269) 4.737 2.588 ( -1.479 1.766 0.488) 2.355 2.641 ( -1.337 1.184 0.120) 1.790 2.669 ( -2.994 0.251 2.449) 3.876 2.731 ( 4.317 0.778 1.119) 4.527 2.752 ( 1.748 0.195 0.927) 1.988 2.825 ( 0.863 0.045 1.835) 2.029 2.887 ( 0.100 5.598 2.029) 5.956 2.969 ( 0.504 0.693 -1.684) 1.889 3.033 ( -3.098 0.595 2.019) 3.745 3.061 ( 0.475 -0.370 -1.037) 1.199 3.151 ( -1.262 -0.903 -0.479) 1.624 3.160 ( 2.924 2.322 -0.488) 3.765 3.246 ( 3.412 2.322 -0.393) 4.146 3.319 ( -5.136 -4.974 0.290) 7.156 3.413 ( -0.122 -1.572 -1.928) 2.491 3.464 ( -0.058 0.056 2.464) 2.465 3.493 ( -1.947 0.243 -3.059) 3.634 3.529 ( -0.315 -4.298 -4.051) 5.914 3.639 ( -0.073 -1.312 -1.503) 1.997 3.679 ( -0.009 -0.719 0.846) 1.110 3.712 ( -0.356 -0.541 -3.707) 3.763 3.805 ( 2.015 1.377 -0.203) 2.449 3.967 ( -0.311 0.559 -1.090) 1.264 4.124 ( -0.338 2.268 5.757) 6.196 4.200 ( 0.537 -2.637 0.791) 2.805 4.293 ( 1.123 -0.681 3.390) 3.636 4.328 ( -0.097 1.135 -0.349) 1.191 4.372 ( 0.167 1.105 0.713) 1.326 4.428 ( -0.669 -1.605 -1.545) 2.326 4.529 ( -0.914 0.033 2.962) 3.100 4.628 ( 0.346 2.084 1.053) 2.361 4.704 ( 0.403 0.807 -0.932) 1.297 4.708 ( 1.484 0.164 1.537) 2.143 4.783 ( -0.733 -1.283 -2.005) 2.491 4.803 ( -0.089 -1.376 1.369) 1.943 4.933 ( -0.589 1.181 -1.623) 2.092 5.086 ( -0.039 2.143 -2.005) 2.935 5.128 ( -0.222 0.087 -0.117) 0.266 5.171 ( -1.530 -3.038 -2.223) 4.064 5.348 ( -0.861 0.294 3.377) 3.498 5.508 ( -0.839 0.465 -1.620) 1.883 5.767 ( 4.253 0.204 -0.605) 4.301 5.865 ( 2.024 -0.331 0.204) 2.062 6.149 ( -0.680 -0.971 1.911) 2.249 6.229 ( 1.066 1.015 -1.874) 2.383 6.259 ( 0.076 -0.914 1.071) 1.410 6.430 ( 3.111 1.031 1.776) 3.728 6.670 ( -0.139 1.043 -2.600) 2.805 6.703 ( -0.466 -1.221 -6.427) 6.559 6.972 ( -2.571 1.790 1.264) 3.378 7.098 ( -2.430 0.370 2.778) 3.710 7.152 ( 0.645 -0.473 0.046) 0.801 7.614 ( 2.777 1.848 1.171) 3.535 8.000 ( -6.738 -3.613 1.982) 7.899 8.049 ( -1.424 0.012 -1.137) 1.822 10.558 ( 1.311 0.368 0.902) 1.634 10.830 ( 0.105 0.130 -0.592) 0.615 11.835 ( -0.322 0.031 -0.451) 0.555 12.159 ( 1.011 0.397 1.908) 2.195 14.266 ( 0.139 1.785 -0.213) 1.803 14.303 ( 0.822 -0.370 0.668) 1.122 14.427 ( 1.765 -1.473 -2.198) 3.181 14.436 ( 0.220 -0.402 0.515) 0.690 15.275 ( -0.446 -0.121 -2.571) 2.612 15.607 ( -1.547 0.283 1.818) 2.404 23.693 ( -0.000 -0.009 0.087) 0.087 23.712 ( 0.074 0.001 -0.013) 0.075 25.609 ( -0.636 -0.383 1.041) 1.278 25.732 ( -0.852 2.809 -4.994) 5.793 25.839 ( 0.916 -0.027 0.907) 1.290 26.047 ( 3.038 -2.565 0.749) 4.046 27.269 ( -3.054 0.134 3.377) 4.555 27.621 ( -2.143 0.058 -0.038) 2.144 ======================= Grid point 10 (7/47) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( -4.459 4.047 -3.628) 7.030 1.016 ( 5.459 2.111 1.012) 5.940 1.168 ( -0.945 0.242 -1.716) 1.974 1.193 ( -2.829 9.490 -4.643) 10.937 1.311 ( 2.041 3.081 -0.499) 3.729 1.415 ( -4.061 -0.098 0.942) 4.170 1.452 ( 0.677 1.254 2.075) 2.517 1.592 ( 1.646 0.959 -1.631) 2.508 1.646 ( 1.773 -1.102 0.934) 2.287 1.673 ( 3.465 -4.310 3.660) 6.631 1.748 ( 2.473 -2.768 -4.237) 5.633 1.805 ( -1.644 0.897 -1.799) 2.597 1.902 ( -1.461 0.189 -2.748) 3.118 1.999 ( -3.768 -0.931 0.516) 3.916 2.023 ( -4.817 3.777 4.510) 7.603 2.094 ( -0.651 1.790 -0.887) 2.101 2.127 ( -4.422 -5.118 -3.391) 7.566 2.156 ( -2.495 -0.925 -0.677) 2.745 2.262 ( -2.336 0.220 -3.376) 4.112 2.320 ( 3.036 -3.528 3.051) 5.565 2.419 ( -2.051 -0.259 -0.123) 2.071 2.478 ( -0.224 0.273 -1.167) 1.219 2.564 ( -0.064 -2.137 1.950) 2.894 2.601 ( -0.670 -0.483 0.091) 0.831 2.631 ( 2.909 3.732 -1.048) 4.846 2.664 ( -0.469 -0.740 1.812) 2.013 2.763 ( -1.536 0.997 0.531) 1.907 2.775 ( 2.105 2.824 -0.296) 3.535 2.810 ( 0.819 2.531 3.009) 4.016 2.891 ( 0.423 -3.061 1.472) 3.423 2.961 ( -0.081 0.283 -0.223) 0.370 2.998 ( 2.838 0.044 -2.112) 3.538 3.083 ( -3.395 0.903 0.029) 3.513 3.127 ( 3.482 1.818 -2.196) 4.500 3.176 ( 1.552 2.396 0.526) 2.903 3.280 ( -1.438 0.169 1.378) 1.999 3.344 ( 3.366 -3.383 1.534) 5.012 3.424 ( -3.118 -2.917 -0.701) 4.327 3.441 ( -0.498 -0.763 -0.692) 1.144 3.514 ( 2.479 -2.166 2.970) 4.434 3.596 ( 3.986 -2.339 -0.091) 4.623 3.643 ( 0.504 -0.063 -2.259) 2.316 3.677 ( 0.006 -1.143 -2.535) 2.781 3.748 ( 2.538 -1.992 1.263) 3.465 3.823 ( 3.265 2.182 -1.772) 4.308 3.954 ( 0.107 0.333 -0.379) 0.515 4.116 ( -1.526 2.728 5.820) 6.606 4.222 ( -0.897 -2.040 0.574) 2.301 4.310 ( 0.179 0.901 0.553) 1.072 4.314 ( 0.098 0.738 -0.317) 0.809 4.337 ( -1.819 1.234 -2.166) 3.086 4.417 ( -0.717 -1.633 -2.681) 3.220 4.542 ( -0.424 0.937 4.337) 4.457 4.581 ( -2.573 1.303 2.267) 3.669 4.660 ( -2.370 0.198 0.710) 2.482 4.751 ( 3.029 0.208 0.052) 3.036 4.822 ( 1.880 -1.597 0.331) 2.488 4.858 ( 0.795 -0.902 2.855) 3.098 4.924 ( 2.988 1.977 -1.463) 3.870 5.042 ( -1.344 0.281 -2.055) 2.471 5.118 ( -1.240 -1.482 -3.229) 3.763 5.166 ( -1.266 -1.976 -0.737) 2.460 5.325 ( -2.062 1.309 1.356) 2.794 5.470 ( -1.782 -0.375 -2.699) 3.256 5.838 ( 5.604 2.115 -0.952) 6.065 5.901 ( 2.488 1.175 0.365) 2.775 6.147 ( -1.933 -1.615 1.644) 3.008 6.207 ( -0.958 1.855 -1.117) 2.367 6.257 ( -1.574 -0.592 0.393) 1.727 6.425 ( -0.288 3.528 -2.564) 4.371 6.630 ( -2.972 -0.761 1.626) 3.472 6.716 ( -0.221 -1.400 4.236) 4.467 6.925 ( -1.971 0.579 -0.685) 2.166 7.067 ( -1.772 -1.141 0.836) 2.267 7.163 ( 0.433 0.272 -0.567) 0.763 7.630 ( 1.609 3.001 1.747) 3.827 7.972 ( -3.188 -7.315 -2.371) 8.324 8.059 ( 1.688 -1.846 -0.684) 2.594 10.576 ( 1.443 1.553 0.583) 2.198 10.832 ( 0.518 0.114 -0.150) 0.551 11.812 ( -1.702 -0.204 -1.390) 2.207 12.168 ( 0.376 1.571 1.487) 2.196 14.251 ( 0.307 1.072 -0.411) 1.188 14.321 ( 1.025 0.739 1.004) 1.614 14.431 ( -0.720 0.244 -0.432) 0.875 14.465 ( 0.821 -0.810 1.373) 1.793 15.269 ( 0.183 -1.014 -1.811) 2.083 15.582 ( -1.601 -0.098 -0.491) 1.677 23.695 ( 0.104 0.012 0.049) 0.116 23.714 ( 0.150 0.056 -0.015) 0.160 25.594 ( -1.998 -0.691 0.339) 2.141 25.664 ( -2.331 1.237 -1.744) 3.164 25.855 ( 0.917 0.913 0.132) 1.301 26.140 ( 4.495 -0.709 3.426) 5.696 27.232 ( -2.095 -1.082 -2.264) 3.269 27.611 ( 0.175 -1.621 -0.188) 1.642 ======================= Grid point 11 (8/47) ======================= q-point: (-0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( -10.120 10.861 -5.111) 15.700 0.864 ( -7.174 18.859 -4.875) 20.758 1.052 ( 3.029 5.617 -0.071) 6.382 1.127 ( -2.401 2.527 -2.273) 4.161 1.277 ( 0.482 10.329 0.104) 10.341 1.344 ( -5.804 13.145 3.410) 14.768 1.430 ( -4.898 3.721 0.495) 6.171 1.509 ( -0.209 -5.774 -2.374) 6.246 1.674 ( 0.485 4.107 1.054) 4.268 1.732 ( 5.011 -1.361 -1.787) 5.492 1.772 ( -2.304 -1.252 3.358) 4.261 1.847 ( 3.746 -3.271 2.257) 5.461 1.902 ( -4.310 0.042 3.007) 5.256 1.914 ( 2.033 -2.948 -5.000) 6.150 1.970 ( -2.269 -5.087 1.412) 5.746 2.116 ( -1.231 -4.716 -7.107) 8.618 2.151 ( 0.498 -4.334 -0.259) 4.370 2.187 ( -0.439 -8.625 -0.491) 8.650 2.271 ( 1.877 -4.934 -3.439) 6.300 2.340 ( -3.372 1.353 0.310) 3.646 2.433 ( 3.742 0.969 5.180) 6.464 2.492 ( 0.026 1.950 0.317) 1.976 2.560 ( 0.160 -2.657 0.803) 2.780 2.591 ( -0.640 1.751 -2.909) 3.455 2.629 ( -1.498 2.532 2.300) 3.734 2.667 ( 3.047 1.793 1.211) 3.737 2.741 ( -0.878 -0.965 -0.834) 1.549 2.788 ( 3.120 0.139 -1.923) 3.668 2.813 ( -0.238 -1.042 0.020) 1.069 2.928 ( -0.963 -0.699 2.332) 2.618 2.989 ( 1.809 -2.136 -2.894) 4.027 2.996 ( -3.364 -0.470 0.116) 3.399 3.044 ( -0.244 -1.733 2.335) 2.918 3.132 ( -0.963 1.137 -3.050) 3.395 3.203 ( 3.111 2.000 0.878) 3.801 3.221 ( -0.391 4.368 -0.965) 4.490 3.395 ( -0.265 -1.596 -4.678) 4.949 3.422 ( -0.845 -2.781 4.934) 5.726 3.460 ( -0.856 -2.631 2.374) 3.646 3.585 ( 1.556 0.988 0.406) 1.887 3.631 ( 1.308 0.944 -0.197) 1.625 3.671 ( -0.798 0.157 0.385) 0.899 3.720 ( 3.534 -3.545 1.733) 5.298 3.834 ( 5.230 1.668 -1.204) 5.620 3.879 ( 4.667 0.727 2.388) 5.292 3.963 ( 1.164 -1.509 -2.366) 3.038 4.060 ( -2.435 1.922 1.623) 3.501 4.225 ( -2.923 -1.975 2.983) 4.620 4.263 ( -0.910 1.683 -3.986) 4.421 4.303 ( 0.490 0.958 -0.085) 1.079 4.344 ( 3.608 0.899 0.853) 3.815 4.412 ( 0.308 0.417 -2.287) 2.345 4.514 ( -3.433 0.821 4.560) 5.767 4.556 ( -0.193 0.253 1.677) 1.707 4.645 ( -0.650 -0.549 0.669) 1.082 4.795 ( 1.589 0.366 0.646) 1.754 4.852 ( -0.407 0.538 1.004) 1.209 4.867 ( -0.627 -0.984 -0.306) 1.206 4.949 ( 1.192 -0.283 -0.941) 1.545 5.034 ( -0.190 -1.891 -0.822) 2.070 5.092 ( -2.282 -3.001 -3.518) 5.157 5.170 ( 0.647 0.608 1.119) 1.428 5.257 ( -2.793 2.597 -0.716) 3.881 5.446 ( -0.945 -1.552 -1.405) 2.297 5.881 ( 2.037 3.149 -0.847) 3.845 5.967 ( 9.360 3.197 -0.566) 9.907 6.140 ( -1.427 -1.212 0.795) 2.034 6.156 ( -1.723 1.366 0.079) 2.200 6.221 ( -2.878 -0.050 0.234) 2.888 6.359 ( 1.287 4.971 -2.826) 5.861 6.594 ( -7.279 -2.890 8.897) 11.853 6.719 ( -3.105 0.088 4.571) 5.526 6.882 ( -1.495 -0.586 -4.042) 4.350 7.081 ( 0.211 -2.949 -0.143) 2.960 7.156 ( 0.061 0.969 -0.946) 1.355 7.635 ( 1.339 1.789 2.453) 3.318 8.019 ( -0.584 -8.946 -5.807) 10.681 8.126 ( 1.971 -3.600 -0.130) 4.106 10.576 ( 1.130 2.684 0.240) 2.922 10.841 ( 0.454 -0.004 0.153) 0.479 11.778 ( -1.521 -0.371 -1.120) 1.925 12.152 ( 0.085 2.767 0.831) 2.890 14.252 ( 0.978 0.519 -0.412) 1.181 14.332 ( 1.098 1.592 0.873) 2.122 14.404 ( -1.226 0.531 -0.356) 1.382 14.487 ( 0.165 0.062 3.842) 3.847 15.283 ( 0.050 -2.217 -2.068) 3.032 15.538 ( -2.754 0.397 -2.133) 3.506 23.697 ( 0.102 0.041 0.008) 0.110 23.715 ( 0.116 0.113 -0.010) 0.162 25.564 ( -1.900 -0.483 -0.208) 1.972 25.608 ( -2.906 -0.032 0.147) 2.909 25.850 ( 0.367 1.857 -0.178) 1.901 26.263 ( 6.499 -0.254 6.677) 9.321 27.191 ( -2.254 -1.764 -7.395) 7.929 27.655 ( 1.251 -3.378 -0.209) 3.608 ======================= Grid point 12 (9/47) ======================= q-point: (-0.17 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.367 ( 0.000 16.084 -0.000) 16.084 0.535 ( 0.000 22.675 -0.000) 22.675 0.870 ( 0.000 36.233 -0.000) 36.233 1.013 ( 0.000 5.258 -0.000) 5.258 1.052 ( 0.000 4.142 -0.000) 4.142 1.339 ( 0.000 2.553 -0.000) 2.553 1.342 ( -0.000 -0.836 0.000) 0.836 1.535 ( -0.000 -2.024 0.000) 2.024 1.659 ( 0.000 3.302 -0.000) 3.302 1.754 ( -0.000 -0.801 0.000) 0.801 1.793 ( -0.000 -1.892 0.000) 1.892 1.907 ( -0.000 -3.292 0.000) 3.292 1.913 ( -0.000 -4.331 0.000) 4.331 1.993 ( -0.000 -3.282 0.000) 3.282 2.039 ( -0.000 -4.186 0.000) 4.186 2.081 ( -0.000 -5.289 0.000) 5.289 2.193 ( -0.000 -0.294 0.000) 0.294 2.286 ( -0.000 -1.155 0.000) 1.155 2.300 ( -0.000 -6.623 0.000) 6.623 2.371 ( -0.000 -5.850 0.000) 5.850 2.443 ( 0.000 2.831 -0.000) 2.831 2.490 ( -0.000 -0.790 0.000) 0.790 2.548 ( -0.000 -1.380 0.000) 1.380 2.560 ( 0.000 5.614 -0.000) 5.614 2.602 ( 0.000 0.448 -0.000) 0.448 2.720 ( -0.000 -2.525 0.000) 2.525 2.741 ( -0.000 -1.217 0.000) 1.217 2.807 ( 0.000 0.308 -0.000) 0.308 2.840 ( 0.000 0.784 -0.000) 0.784 2.899 ( -0.000 -0.796 0.000) 0.796 2.977 ( 0.000 1.136 -0.000) 1.136 3.042 ( 0.000 0.680 -0.000) 0.680 3.051 ( 0.000 0.734 -0.000) 0.734 3.067 ( -0.000 -4.270 0.000) 4.270 3.180 ( 0.000 3.435 -0.000) 3.435 3.226 ( 0.000 0.818 -0.000) 0.818 3.395 ( 0.000 1.140 -0.000) 1.140 3.466 ( -0.000 -5.841 0.000) 5.841 3.478 ( -0.000 -0.714 0.000) 0.714 3.574 ( 0.000 2.011 -0.000) 2.011 3.620 ( 0.000 2.065 -0.000) 2.065 3.666 ( 0.000 0.965 -0.000) 0.965 3.795 ( -0.000 -2.914 0.000) 2.914 3.871 ( 0.000 1.761 -0.000) 1.761 3.915 ( 0.000 0.218 -0.000) 0.218 3.990 ( 0.000 2.822 -0.000) 2.822 4.032 ( -0.000 -2.179 0.000) 2.179 4.214 ( -0.000 -1.829 0.000) 1.829 4.235 ( 0.000 1.531 -0.000) 1.531 4.306 ( -0.000 -0.421 0.000) 0.421 4.387 ( 0.000 2.262 -0.000) 2.262 4.408 ( -0.000 -0.221 0.000) 0.221 4.497 ( -0.000 -1.826 0.000) 1.826 4.560 ( -0.000 -0.202 0.000) 0.202 4.629 ( 0.000 0.431 -0.000) 0.431 4.797 ( 0.000 2.079 -0.000) 2.079 4.810 ( 0.000 2.740 -0.000) 2.740 4.870 ( -0.000 -1.009 0.000) 1.009 4.983 ( -0.000 -2.894 0.000) 2.894 5.052 ( -0.000 -1.731 0.000) 1.731 5.091 ( -0.000 -2.860 0.000) 2.860 5.172 ( 0.000 2.606 -0.000) 2.606 5.191 ( 0.000 1.473 -0.000) 1.473 5.459 ( -0.000 -2.953 0.000) 2.953 5.848 ( 0.000 4.592 -0.000) 4.592 6.110 ( 0.000 1.398 -0.000) 1.398 6.127 ( -0.000 -2.022 0.000) 2.022 6.152 ( -0.000 -1.618 0.000) 1.618 6.168 ( 0.000 0.975 -0.000) 0.975 6.406 ( 0.000 3.152 -0.000) 3.152 6.449 ( 0.000 0.381 -0.000) 0.381 6.676 ( 0.000 1.564 -0.000) 1.564 6.854 ( 0.000 0.057 -0.000) 0.057 7.120 ( -0.000 -2.727 0.000) 2.727 7.142 ( 0.000 0.924 -0.000) 0.924 7.654 ( 0.000 0.250 -0.000) 0.250 8.086 ( -0.000 -7.506 0.000) 7.506 8.190 ( -0.000 -3.797 0.000) 3.797 10.557 ( 0.000 2.653 -0.000) 2.653 10.847 ( -0.000 -0.120 0.000) 0.120 11.765 ( -0.000 -0.448 0.000) 0.448 12.122 ( 0.000 2.744 -0.000) 2.744 14.260 ( 0.000 0.244 -0.000) 0.244 14.322 ( 0.000 2.172 -0.000) 2.172 14.390 ( -0.000 -0.156 0.000) 0.156 14.513 ( -0.000 -0.890 0.000) 0.890 15.297 ( -0.000 -2.558 0.000) 2.558 15.469 ( 0.000 3.168 -0.000) 3.168 23.697 ( 0.000 0.041 -0.000) 0.041 23.715 ( 0.000 0.117 -0.000) 0.117 25.545 ( -0.000 -0.196 0.000) 0.196 25.571 ( 0.000 0.714 -0.000) 0.714 25.831 ( 0.000 1.683 -0.000) 1.683 26.408 ( -0.000 -3.738 0.000) 3.738 27.131 ( 0.000 0.590 -0.000) 0.590 27.709 ( -0.000 -3.468 0.000) 3.468 ======================= Grid point 15 (10/47) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 47 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.982 ( -0.819 0.000 -1.860) 2.033 1.084 ( 7.585 -0.000 -0.925) 7.641 1.095 ( 8.344 -0.000 0.935) 8.396 1.231 ( 0.676 -0.000 -3.189) 3.260 1.380 ( -0.606 0.000 -3.471) 3.523 1.451 ( -4.716 0.000 2.687) 5.428 1.522 ( -0.136 0.000 3.069) 3.072 1.584 ( 3.996 -0.000 -1.806) 4.385 1.615 ( -2.728 0.000 -3.823) 4.697 1.653 ( 3.260 -0.000 3.704) 4.934 1.738 ( -0.588 0.000 -4.113) 4.155 1.755 ( -0.963 0.000 -1.487) 1.771 1.881 ( 5.023 -0.000 -3.743) 6.264 2.003 ( -2.039 0.000 -2.968) 3.601 2.004 ( -13.025 0.000 0.734) 13.045 2.049 ( -3.784 0.000 1.547) 4.088 2.070 ( -1.296 0.000 -1.983) 2.369 2.238 ( 7.364 -0.000 8.030) 10.895 2.296 ( -2.850 0.000 -4.580) 5.394 2.335 ( -0.249 0.000 -0.101) 0.269 2.399 ( -3.729 0.000 -2.138) 4.299 2.469 ( -2.718 0.000 1.739) 3.227 2.570 ( 1.117 -0.000 1.120) 1.582 2.579 ( -0.262 0.000 0.587) 0.643 2.626 ( -0.303 0.000 0.304) 0.429 2.706 ( 4.198 -0.000 -1.476) 4.450 2.774 ( -0.928 0.000 2.895) 3.040 2.801 ( 1.353 -0.000 0.916) 1.634 2.836 ( -1.848 0.000 1.896) 2.647 2.904 ( -1.919 0.000 3.173) 3.708 2.947 ( -5.788 0.000 2.260) 6.214 3.010 ( 3.417 -0.000 -1.042) 3.572 3.124 ( -1.019 0.000 -0.943) 1.389 3.131 ( -3.370 0.000 -1.826) 3.833 3.176 ( 5.325 -0.000 1.806) 5.623 3.249 ( -0.498 0.000 0.922) 1.048 3.273 ( 0.248 -0.000 -3.592) 3.600 3.413 ( 1.495 -0.000 -1.467) 2.094 3.451 ( -0.662 0.000 -3.043) 3.114 3.474 ( 1.366 -0.000 2.780) 3.097 3.547 ( 5.905 -0.000 1.392) 6.067 3.620 ( 1.154 -0.000 -2.043) 2.346 3.687 ( 0.092 -0.000 -3.663) 3.664 3.714 ( 3.896 -0.000 -0.678) 3.955 3.863 ( 3.376 -0.000 -1.111) 3.554 3.961 ( -0.983 0.000 1.296) 1.627 4.172 ( -2.738 0.000 0.596) 2.802 4.172 ( 0.765 -0.000 6.581) 6.625 4.317 ( -0.146 0.000 3.340) 3.343 4.333 ( 0.002 -0.000 -0.000) 0.002 4.358 ( -2.533 0.000 -2.708) 3.708 4.381 ( 0.199 -0.000 -2.046) 2.055 4.548 ( 0.676 -0.000 3.521) 3.586 4.605 ( -4.373 0.000 4.087) 5.985 4.682 ( -1.726 0.000 -3.149) 3.591 4.723 ( 0.386 -0.000 1.500) 1.549 4.815 ( 4.735 -0.000 1.459) 4.954 4.843 ( 0.298 -0.000 2.786) 2.802 4.950 ( 3.654 -0.000 -2.457) 4.403 5.056 ( -5.102 0.000 -4.297) 6.670 5.089 ( -0.657 0.000 -2.963) 3.035 5.147 ( 1.104 -0.000 0.549) 1.233 5.342 ( -0.873 0.000 2.066) 2.243 5.468 ( -2.099 0.000 -4.201) 4.696 5.864 ( 6.083 -0.000 -0.793) 6.134 5.910 ( 2.855 -0.000 0.778) 2.959 6.126 ( -2.106 0.000 1.784) 2.760 6.234 ( 0.006 -0.000 -2.820) 2.820 6.246 ( -1.862 0.000 2.241) 2.914 6.470 ( 0.340 -0.000 -1.976) 2.005 6.624 ( -3.340 0.000 -2.046) 3.917 6.697 ( 0.398 -0.000 4.124) 4.143 6.936 ( -2.406 0.000 0.204) 2.414 7.054 ( -3.650 0.000 2.518) 4.434 7.168 ( 1.269 -0.000 -0.729) 1.464 7.697 ( 3.443 -0.000 1.496) 3.754 7.841 ( -7.256 0.000 -2.152) 7.569 8.038 ( 0.617 -0.000 -0.254) 0.667 10.596 ( 1.974 -0.000 1.009) 2.217 10.835 ( 0.618 -0.000 -0.472) 0.778 11.810 ( -1.707 0.000 -1.568) 2.317 12.189 ( 0.905 -0.000 2.231) 2.407 14.270 ( -0.287 0.000 -0.547) 0.618 14.331 ( 1.450 -0.000 1.538) 2.114 14.436 ( -0.274 0.000 0.326) 0.426 14.443 ( 1.504 -0.000 -0.660) 1.642 15.256 ( -0.139 0.000 -2.538) 2.542 15.583 ( -1.643 0.000 0.366) 1.683 23.695 ( 0.113 -0.000 0.087) 0.142 23.714 ( 0.185 -0.000 -0.018) 0.186 25.586 ( -1.901 0.000 0.786) 2.057 25.685 ( -3.035 0.000 -3.595) 4.705 25.868 ( 1.448 -0.000 1.319) 1.959 26.120 ( 4.963 -0.000 1.902) 5.315 27.221 ( -2.885 0.000 -0.007) 2.885 27.591 ( -0.894 0.000 -0.208) 0.918 ======================= Grid point 16 (11/47) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.906 ( -3.253 7.881 -1.648) 8.684 1.111 ( -2.740 1.333 -1.730) 3.503 1.154 ( 2.258 2.418 -1.294) 3.552 1.237 ( -0.579 3.855 -2.363) 4.559 1.371 ( -0.192 4.821 -1.844) 5.165 1.399 ( 1.833 2.368 7.844) 8.396 1.470 ( -1.188 2.667 -1.014) 3.090 1.566 ( 1.864 -7.242 -6.538) 9.933 1.650 ( -2.549 3.219 0.798) 4.183 1.681 ( 4.414 -2.359 -2.709) 5.691 1.781 ( 3.801 -3.612 -0.535) 5.271 1.804 ( -1.239 -6.041 0.692) 6.205 1.833 ( -6.085 -1.910 4.100) 7.582 1.884 ( -1.401 1.039 -0.851) 1.941 1.998 ( -3.348 -2.429 -4.099) 5.824 2.055 ( 4.131 3.639 1.344) 5.667 2.076 ( -0.448 -3.600 -2.231) 4.259 2.161 ( -3.699 9.727 -1.607) 10.530 2.199 ( -2.454 1.599 -3.952) 4.919 2.384 ( -1.586 1.199 -0.205) 1.999 2.430 ( -0.720 -3.800 -0.257) 3.877 2.462 ( 8.438 0.564 7.635) 11.393 2.550 ( -1.789 1.292 0.547) 2.273 2.576 ( -0.613 -1.964 0.470) 2.111 2.664 ( 1.687 -0.703 -0.406) 1.872 2.716 ( -4.279 -0.298 4.436) 6.171 2.744 ( 3.328 4.206 -0.411) 5.379 2.797 ( 0.078 0.081 -1.192) 1.198 2.833 ( -1.854 0.275 2.688) 3.277 2.873 ( -1.543 -2.549 -0.235) 2.989 2.934 ( 0.885 -2.723 0.021) 2.864 3.005 ( -4.511 3.195 -2.213) 5.955 3.046 ( 0.924 0.937 0.875) 1.580 3.163 ( -0.953 -6.826 -0.252) 6.897 3.176 ( -3.028 2.510 -2.992) 4.941 3.250 ( 1.192 -1.505 -0.417) 1.965 3.300 ( -0.620 -4.258 -0.253) 4.311 3.424 ( 0.660 1.021 -1.536) 1.959 3.436 ( 0.710 2.786 1.331) 3.168 3.549 ( 2.693 -3.422 2.237) 4.896 3.656 ( 2.432 0.548 -2.183) 3.314 3.664 ( 3.317 -0.875 1.137) 3.614 3.671 ( 0.504 0.025 -1.371) 1.461 3.841 ( 8.656 -0.249 0.991) 8.716 3.914 ( 4.872 1.615 -1.829) 5.449 3.939 ( -2.081 -0.525 0.232) 2.159 4.109 ( -2.613 1.471 2.091) 3.656 4.197 ( -2.763 -0.500 5.748) 6.397 4.292 ( -1.244 0.920 -2.945) 3.327 4.327 ( -0.106 1.312 0.895) 1.592 4.359 ( 3.174 -0.386 -0.380) 3.220 4.387 ( 0.481 -1.595 -2.392) 2.915 4.540 ( -4.420 0.887 4.593) 6.435 4.567 ( -0.006 0.437 2.094) 2.139 4.657 ( 0.605 1.257 -0.404) 1.453 4.745 ( -0.920 -2.872 2.073) 3.660 4.852 ( 0.574 -0.552 -0.549) 0.967 4.885 ( 2.333 1.338 2.019) 3.363 4.946 ( -3.858 -0.390 -4.307) 5.796 4.993 ( 0.610 -0.812 -1.646) 1.934 5.058 ( -1.360 -0.354 -3.047) 3.356 5.180 ( 2.116 0.175 0.788) 2.265 5.333 ( -0.284 3.262 0.759) 3.361 5.419 ( -1.210 -1.320 -2.545) 3.112 5.943 ( 3.521 2.446 -0.303) 4.298 5.986 ( 5.467 -0.917 0.067) 5.544 6.103 ( -1.575 -1.138 1.277) 2.325 6.198 ( -2.086 1.553 0.274) 2.615 6.219 ( -2.045 -0.349 -0.158) 2.080 6.441 ( 0.731 1.947 -4.466) 4.926 6.556 ( -5.789 -0.709 4.706) 7.494 6.719 ( -0.532 -0.047 3.686) 3.725 6.894 ( -1.549 0.869 -1.125) 2.103 7.019 ( -1.639 -1.912 0.559) 2.580 7.180 ( 0.740 0.835 -0.661) 1.297 7.684 ( -1.273 3.007 0.006) 3.265 7.815 ( -1.015 -7.639 -1.732) 7.898 8.063 ( 0.965 -1.578 0.078) 1.851 10.625 ( 1.475 1.248 0.585) 2.019 10.844 ( 0.591 0.159 -0.148) 0.629 11.773 ( -1.445 -0.084 -1.294) 1.942 12.205 ( 0.664 1.438 1.423) 2.129 14.264 ( 0.315 0.410 -0.300) 0.598 14.360 ( 1.517 0.655 1.145) 2.010 14.420 ( -1.029 0.803 -0.246) 1.328 14.468 ( 0.292 -1.153 0.748) 1.405 15.249 ( -0.118 -0.746 -1.729) 1.887 15.553 ( -1.374 0.468 -0.425) 1.513 23.697 ( 0.115 0.019 0.045) 0.125 23.717 ( 0.151 0.054 -0.015) 0.162 25.557 ( -1.571 -0.106 0.374) 1.618 25.618 ( -2.478 0.421 -1.447) 2.900 25.890 ( 1.058 1.292 0.634) 1.786 26.220 ( 3.896 -1.946 2.056) 4.816 27.175 ( -1.885 -0.120 -1.662) 2.516 27.593 ( 0.156 -1.617 -0.151) 1.632 ======================= Grid point 17 (12/47) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 47 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( 0.000 14.354 -0.000) 14.354 0.983 ( 0.000 13.836 -0.000) 13.836 1.137 ( 0.000 2.891 -0.000) 2.891 1.145 ( 0.000 6.255 -0.000) 6.255 1.339 ( 0.000 1.491 -0.000) 1.491 1.410 ( 0.000 3.562 -0.000) 3.562 1.464 ( -0.000 -2.539 0.000) 2.539 1.510 ( 0.000 14.586 -0.000) 14.586 1.673 ( -0.000 -7.463 0.000) 7.463 1.762 ( 0.000 0.113 -0.000) 0.113 1.775 ( 0.000 3.515 -0.000) 3.515 1.864 ( -0.000 -1.642 0.000) 1.642 1.884 ( -0.000 -6.690 0.000) 6.690 1.900 ( 0.000 4.115 -0.000) 4.115 1.939 ( -0.000 -2.149 0.000) 2.149 1.952 ( -0.000 -3.481 0.000) 3.481 2.098 ( -0.000 -1.504 0.000) 1.504 2.110 ( -0.000 -4.436 0.000) 4.436 2.233 ( -0.000 -5.445 0.000) 5.445 2.336 ( 0.000 2.659 -0.000) 2.659 2.475 ( 0.000 0.316 -0.000) 0.316 2.516 ( 0.000 2.909 -0.000) 2.909 2.524 ( -0.000 -6.406 0.000) 6.406 2.605 ( 0.000 3.134 -0.000) 3.134 2.671 ( 0.000 2.560 -0.000) 2.560 2.715 ( -0.000 -2.608 0.000) 2.608 2.749 ( 0.000 4.764 -0.000) 4.764 2.805 ( 0.000 0.549 -0.000) 0.549 2.818 ( -0.000 -3.099 0.000) 3.099 2.878 ( 0.000 1.368 -0.000) 1.368 2.928 ( -0.000 -4.325 0.000) 4.325 2.982 ( -0.000 -3.302 0.000) 3.302 3.057 ( 0.000 0.607 -0.000) 0.607 3.080 ( 0.000 2.032 -0.000) 2.032 3.234 ( -0.000 -3.419 0.000) 3.419 3.281 ( 0.000 0.820 -0.000) 0.820 3.342 ( -0.000 -4.665 0.000) 4.665 3.380 ( 0.000 1.348 -0.000) 1.348 3.447 ( -0.000 -0.875 0.000) 0.875 3.608 ( -0.000 -0.628 0.000) 0.628 3.655 ( -0.000 -0.610 0.000) 0.610 3.666 ( 0.000 1.809 -0.000) 1.809 3.719 ( -0.000 -2.376 0.000) 2.376 3.912 ( -0.000 -0.469 0.000) 0.469 3.913 ( 0.000 1.730 -0.000) 1.730 3.996 ( -0.000 -0.579 0.000) 0.579 4.062 ( 0.000 3.120 -0.000) 3.120 4.176 ( -0.000 -1.387 0.000) 1.387 4.265 ( 0.000 1.002 -0.000) 1.002 4.310 ( 0.000 1.006 -0.000) 1.006 4.404 ( -0.000 -1.214 0.000) 1.214 4.417 ( 0.000 0.037 -0.000) 0.037 4.484 ( 0.000 0.678 -0.000) 0.678 4.564 ( 0.000 0.709 -0.000) 0.709 4.649 ( 0.000 1.365 -0.000) 1.365 4.777 ( -0.000 -3.268 0.000) 3.268 4.865 ( 0.000 0.068 -0.000) 0.068 4.877 ( 0.000 2.883 -0.000) 2.883 4.913 ( -0.000 -2.706 0.000) 2.706 5.013 ( -0.000 -1.859 0.000) 1.859 5.037 ( -0.000 -1.000 0.000) 1.000 5.209 ( 0.000 0.185 -0.000) 0.185 5.265 ( 0.000 5.166 -0.000) 5.166 5.425 ( -0.000 -0.860 0.000) 0.860 5.937 ( 0.000 3.451 -0.000) 3.451 6.070 ( -0.000 -2.176 0.000) 2.176 6.120 ( -0.000 -1.849 0.000) 1.849 6.150 ( 0.000 1.903 -0.000) 1.903 6.190 ( 0.000 0.759 -0.000) 0.759 6.459 ( 0.000 0.396 -0.000) 0.396 6.465 ( 0.000 1.842 -0.000) 1.842 6.711 ( 0.000 1.161 -0.000) 1.161 6.864 ( 0.000 0.954 -0.000) 0.954 7.043 ( -0.000 -3.600 0.000) 3.600 7.170 ( 0.000 1.449 -0.000) 1.449 7.660 ( 0.000 0.210 -0.000) 0.210 7.890 ( -0.000 -8.334 0.000) 8.334 8.101 ( -0.000 -3.311 0.000) 3.311 10.620 ( 0.000 2.340 -0.000) 2.340 10.847 ( 0.000 0.181 -0.000) 0.181 11.757 ( -0.000 -0.205 0.000) 0.205 12.190 ( 0.000 2.698 -0.000) 2.698 14.265 ( 0.000 0.220 -0.000) 0.220 14.378 ( 0.000 2.371 -0.000) 2.371 14.386 ( -0.000 -0.128 0.000) 0.128 14.486 ( -0.000 -1.362 0.000) 1.362 15.253 ( -0.000 -1.264 0.000) 1.264 15.525 ( 0.000 1.652 -0.000) 1.652 23.698 ( 0.000 0.044 -0.000) 0.044 23.718 ( 0.000 0.109 -0.000) 0.109 25.543 ( -0.000 -0.019 0.000) 0.019 25.586 ( 0.000 0.556 -0.000) 0.556 25.879 ( 0.000 2.278 -0.000) 2.278 26.306 ( -0.000 -4.471 0.000) 4.471 27.147 ( 0.000 0.634 -0.000) 0.634 27.625 ( -0.000 -3.302 0.000) 3.302 ======================= Grid point 23 (13/47) ======================= q-point: (-0.50 0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( -0.000 -0.000 0.000) 0.000 1.079 ( -0.000 -0.000 0.000) 0.000 1.147 ( -0.000 -0.000 0.000) 0.000 1.279 ( -0.000 -0.000 0.000) 0.000 1.393 ( -0.000 -0.000 0.000) 0.000 1.490 ( -0.000 -0.000 0.000) 0.000 1.494 ( -0.000 -0.000 0.000) 0.000 1.538 ( -0.000 -0.000 0.000) 0.000 1.606 ( -0.000 -0.000 0.000) 0.000 1.691 ( -0.000 -0.000 0.000) 0.000 1.737 ( -0.000 -0.000 0.000) 0.000 1.785 ( 0.000 0.000 -0.000) 0.000 1.814 ( -0.000 -0.000 0.000) 0.000 1.825 ( -0.000 -0.000 0.000) 0.000 1.948 ( -0.000 -0.000 0.000) 0.000 2.042 ( -0.000 -0.000 0.000) 0.000 2.162 ( 0.000 0.000 -0.000) 0.000 2.169 ( -0.000 -0.000 0.000) 0.000 2.201 ( -0.000 -0.000 0.000) 0.000 2.363 ( -0.000 -0.000 0.000) 0.000 2.408 ( -0.000 -0.000 0.000) 0.000 2.503 ( -0.000 -0.000 0.000) 0.000 2.552 ( -0.000 -0.000 0.000) 0.000 2.640 ( -0.000 -0.000 0.000) 0.000 2.668 ( -0.000 -0.000 0.000) 0.000 2.690 ( -0.000 -0.000 0.000) 0.000 2.763 ( -0.000 -0.000 0.000) 0.000 2.812 ( -0.000 -0.000 0.000) 0.000 2.815 ( -0.000 -0.000 0.000) 0.000 2.842 ( -0.000 -0.000 0.000) 0.000 2.912 ( -0.000 -0.000 0.000) 0.000 2.959 ( -0.000 -0.000 0.000) 0.000 3.095 ( -0.000 -0.000 0.000) 0.000 3.107 ( 0.000 0.000 -0.000) 0.000 3.124 ( -0.000 -0.000 0.000) 0.000 3.206 ( -0.000 -0.000 0.000) 0.000 3.298 ( -0.000 -0.000 0.000) 0.000 3.455 ( -0.000 -0.000 0.000) 0.000 3.458 ( -0.000 -0.000 0.000) 0.000 3.550 ( -0.000 -0.000 0.000) 0.000 3.662 ( -0.000 -0.000 0.000) 0.000 3.691 ( -0.000 -0.000 0.000) 0.000 3.695 ( 0.000 0.000 -0.000) 0.000 3.904 ( -0.000 -0.000 0.000) 0.000 3.936 ( -0.000 -0.000 0.000) 0.000 3.997 ( -0.000 -0.000 0.000) 0.000 4.106 ( -0.000 -0.000 0.000) 0.000 4.157 ( -0.000 -0.000 0.000) 0.000 4.278 ( -0.000 -0.000 0.000) 0.000 4.343 ( -0.000 -0.000 0.000) 0.000 4.364 ( -0.000 -0.000 0.000) 0.000 4.408 ( -0.000 -0.000 0.000) 0.000 4.497 ( -0.000 -0.000 0.000) 0.000 4.577 ( -0.000 -0.000 0.000) 0.000 4.678 ( -0.000 -0.000 0.000) 0.000 4.719 ( -0.000 -0.000 0.000) 0.000 4.863 ( -0.000 -0.000 0.000) 0.000 4.878 ( -0.000 -0.000 0.000) 0.000 4.924 ( -0.000 -0.000 0.000) 0.000 4.979 ( -0.000 -0.000 0.000) 0.000 5.033 ( -0.000 -0.000 0.000) 0.000 5.208 ( -0.000 -0.000 0.000) 0.000 5.373 ( -0.000 -0.000 0.000) 0.000 5.379 ( 0.000 0.000 -0.000) 0.000 6.012 ( -0.000 -0.000 0.000) 0.000 6.019 ( 0.000 0.000 -0.000) 0.000 6.087 ( -0.000 -0.000 0.000) 0.000 6.178 ( -0.000 -0.000 0.000) 0.000 6.197 ( -0.000 -0.000 0.000) 0.000 6.464 ( -0.000 -0.000 0.000) 0.000 6.486 ( -0.000 -0.000 0.000) 0.000 6.724 ( -0.000 -0.000 0.000) 0.000 6.883 ( -0.000 -0.000 0.000) 0.000 6.991 ( -0.000 -0.000 0.000) 0.000 7.192 ( -0.000 -0.000 0.000) 0.000 7.663 ( -0.000 -0.000 0.000) 0.000 7.781 ( -0.000 -0.000 0.000) 0.000 8.061 ( -0.000 -0.000 0.000) 0.000 10.648 ( -0.000 -0.000 0.000) 0.000 10.851 ( -0.000 -0.000 0.000) 0.000 11.756 ( -0.000 -0.000 0.000) 0.000 12.224 ( -0.000 -0.000 0.000) 0.000 14.268 ( -0.000 -0.000 0.000) 0.000 14.385 ( -0.000 -0.000 0.000) 0.000 14.412 ( -0.000 -0.000 0.000) 0.000 14.464 ( -0.000 -0.000 0.000) 0.000 15.239 ( -0.000 -0.000 0.000) 0.000 15.543 ( -0.000 -0.000 0.000) 0.000 23.699 ( -0.000 -0.000 0.000) 0.000 23.719 ( -0.000 -0.000 0.000) 0.000 25.543 ( -0.000 -0.000 0.000) 0.000 25.593 ( -0.000 -0.000 0.000) 0.000 25.911 ( -0.000 -0.000 0.000) 0.000 26.246 ( -0.000 -0.000 0.000) 0.000 27.155 ( -0.000 -0.000 0.000) 0.000 27.584 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 39 (14/47) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( -0.452 0.000 18.011) 18.017 0.488 ( -5.825 0.000 21.879) 22.642 0.895 ( 0.106 -0.000 35.854) 35.854 0.946 ( 2.630 -0.000 -2.404) 3.563 1.046 ( 1.763 -0.000 3.642) 4.047 1.211 ( -4.520 0.000 -3.814) 5.914 1.387 ( 2.808 -0.000 0.908) 2.951 1.408 ( 4.957 -0.000 -13.848) 14.708 1.672 ( -1.792 0.000 2.347) 2.953 1.767 ( 7.478 -0.000 -4.816) 8.895 1.768 ( -1.021 0.000 -3.621) 3.762 1.796 ( -2.590 0.000 1.067) 2.802 1.839 ( -0.115 0.000 -7.176) 7.177 2.024 ( 6.231 -0.000 -2.809) 6.835 2.156 ( -4.213 0.000 -3.072) 5.214 2.160 ( -2.205 0.000 1.676) 2.770 2.230 ( -0.715 0.000 1.693) 1.838 2.306 ( 2.480 -0.000 -2.081) 3.237 2.337 ( 6.088 -0.000 7.752) 9.856 2.393 ( -2.491 0.000 2.086) 3.249 2.466 ( -2.812 0.000 -6.954) 7.501 2.502 ( -1.934 0.000 2.802) 3.405 2.518 ( -0.258 0.000 0.683) 0.730 2.553 ( -2.340 0.000 -3.565) 4.264 2.675 ( -1.496 0.000 3.338) 3.658 2.681 ( -2.786 0.000 9.023) 9.443 2.753 ( 2.219 -0.000 -5.190) 5.645 2.773 ( 5.654 -0.000 -2.375) 6.132 2.852 ( 0.489 -0.000 5.482) 5.504 2.859 ( 8.010 -0.000 4.121) 9.008 2.927 ( -1.940 0.000 1.463) 2.430 2.985 ( 2.359 -0.000 4.308) 4.912 3.080 ( -2.340 0.000 2.789) 3.640 3.114 ( -1.436 0.000 -1.583) 2.137 3.131 ( 5.039 -0.000 -3.937) 6.394 3.192 ( -6.458 0.000 -2.783) 7.032 3.313 ( 1.941 -0.000 -2.089) 2.851 3.333 ( 1.282 -0.000 -6.776) 6.897 3.512 ( -0.602 0.000 -4.696) 4.734 3.535 ( -0.477 0.000 -5.120) 5.142 3.594 ( 1.188 -0.000 3.179) 3.394 3.606 ( -3.497 0.000 -0.624) 3.552 3.629 ( -0.115 0.000 -0.712) 0.721 3.804 ( 0.659 -0.000 -3.614) 3.673 3.990 ( -1.984 0.000 2.589) 3.262 4.040 ( 2.135 -0.000 -1.100) 2.401 4.138 ( 3.023 -0.000 4.334) 5.285 4.245 ( -1.221 0.000 -2.249) 2.559 4.283 ( 1.102 -0.000 0.254) 1.131 4.317 ( 1.288 -0.000 -0.708) 1.470 4.331 ( -1.071 0.000 -0.063) 1.073 4.370 ( -2.374 0.000 0.752) 2.490 4.552 ( -10.538 0.000 1.963) 10.719 4.557 ( -2.202 0.000 0.049) 2.202 4.655 ( 4.356 -0.000 -3.676) 5.700 4.687 ( 4.188 -0.000 -4.030) 5.812 4.854 ( -1.438 0.000 4.075) 4.321 4.936 ( -1.320 0.000 3.354) 3.604 5.010 ( -0.479 0.000 -2.425) 2.472 5.031 ( 0.443 -0.000 -0.230) 0.499 5.106 ( 0.044 -0.000 0.323) 0.326 5.111 ( -0.492 0.000 -0.677) 0.837 5.531 ( 0.815 -0.000 0.153) 0.829 5.531 ( 1.717 -0.000 0.610) 1.823 5.684 ( -0.961 0.000 1.804) 2.044 5.762 ( 1.077 -0.000 -0.807) 1.345 6.103 ( 0.011 -0.000 0.801) 0.801 6.153 ( -1.776 0.000 -1.045) 2.060 6.185 ( 1.251 -0.000 0.298) 1.286 6.196 ( -2.160 0.000 0.148) 2.165 6.500 ( -5.241 0.000 1.632) 5.489 6.627 ( -1.553 0.000 -2.462) 2.911 7.175 ( 1.527 -0.000 1.834) 2.387 7.208 ( -2.245 0.000 6.219) 6.612 7.250 ( -10.020 0.000 -0.858) 10.057 7.485 ( 1.467 -0.000 -3.866) 4.135 8.263 ( -2.830 0.000 2.166) 3.564 8.412 ( 15.892 -0.000 -3.051) 16.182 10.568 ( -0.494 0.000 3.912) 3.943 10.800 ( 0.599 -0.000 -4.250) 4.292 11.811 ( 0.624 -0.000 3.637) 3.690 12.036 ( -0.606 0.000 -4.328) 4.370 14.250 ( 0.347 -0.000 0.452) 0.570 14.285 ( -0.292 0.000 -0.785) 0.838 14.353 ( -10.991 0.000 0.932) 11.031 14.389 ( 1.108 -0.000 -0.340) 1.159 15.391 ( -3.442 0.000 3.486) 4.899 15.567 ( 13.369 -0.000 -2.812) 13.662 23.699 ( -0.020 0.000 0.238) 0.239 23.711 ( 0.034 -0.000 -0.184) 0.187 25.549 ( 1.239 -0.000 -0.052) 1.240 25.577 ( -8.327 0.000 -1.346) 8.435 25.845 ( -0.060 0.000 2.563) 2.564 25.932 ( -0.268 0.000 -0.800) 0.843 27.722 ( 9.819 -0.000 0.176) 9.820 27.745 ( 0.450 -0.000 -0.637) 0.780 ======================= Grid point 40 (15/47) ======================= q-point: ( 0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( 9.556 -6.570 12.398) 16.976 0.682 ( 6.749 -9.621 14.652) 18.783 0.988 ( 4.031 1.422 -2.289) 4.849 1.128 ( 2.066 -1.830 2.560) 3.765 1.155 ( 0.951 -1.855 -3.153) 3.779 1.213 ( 5.614 -9.209 19.883) 22.620 1.385 ( 1.764 2.892 -6.079) 6.959 1.497 ( 7.559 -2.947 -8.147) 11.498 1.622 ( -2.532 -2.555 5.848) 6.865 1.741 ( -3.012 -0.989 -1.404) 3.467 1.762 ( -3.137 2.845 -3.962) 5.799 1.774 ( 0.280 2.212 -0.819) 2.375 1.827 ( 1.107 -1.961 -1.793) 2.878 2.050 ( 1.386 5.679 -2.089) 6.208 2.113 ( 1.247 2.409 -0.591) 2.777 2.193 ( 4.312 -0.872 -2.746) 5.186 2.236 ( -1.277 -3.250 -0.562) 3.537 2.279 ( -4.007 2.143 0.440) 4.565 2.356 ( -2.699 -0.799 2.283) 3.625 2.413 ( 0.481 0.990 2.554) 2.781 2.431 ( -1.640 -0.585 2.584) 3.116 2.466 ( 2.834 -1.775 -9.027) 9.626 2.559 ( -1.519 0.019 2.764) 3.153 2.580 ( 3.211 -0.498 1.420) 3.546 2.643 ( -2.749 0.847 1.590) 3.287 2.663 ( -0.014 -0.753 1.366) 1.560 2.745 ( 0.931 1.102 -5.253) 5.448 2.798 ( 0.810 1.095 -1.506) 2.031 2.864 ( -3.495 -0.017 0.419) 3.520 2.927 ( 1.950 5.036 7.064) 8.891 2.960 ( 3.417 6.763 -0.759) 7.615 3.026 ( -4.492 -1.776 -1.316) 5.007 3.091 ( -0.102 -3.088 3.503) 4.671 3.110 ( 0.733 -3.939 0.420) 4.029 3.112 ( 1.874 1.213 -2.702) 3.505 3.183 ( 2.853 2.201 0.224) 3.610 3.329 ( 2.376 -0.783 -5.814) 6.329 3.339 ( 1.158 -0.954 -5.760) 5.952 3.448 ( -1.612 0.116 -5.581) 5.810 3.507 ( -1.801 -2.899 -4.929) 5.995 3.549 ( -1.767 -0.423 2.837) 3.369 3.643 ( -0.197 -2.785 -0.429) 2.824 3.649 ( -0.185 -1.642 0.898) 1.880 3.767 ( -1.764 0.147 -3.950) 4.328 3.959 ( -7.802 2.460 2.141) 8.456 3.993 ( -0.785 -0.188 2.823) 2.936 4.174 ( 0.567 1.377 2.786) 3.159 4.188 ( 0.171 0.462 -3.471) 3.506 4.279 ( -1.343 -0.264 0.581) 1.487 4.317 ( 0.254 -0.022 -0.644) 0.692 4.353 ( 2.103 0.992 1.676) 2.866 4.408 ( 4.368 -2.512 -0.575) 5.071 4.449 ( -1.255 1.384 4.221) 4.615 4.528 ( -0.318 0.515 0.291) 0.672 4.679 ( 1.340 2.731 -2.983) 4.260 4.747 ( 2.481 -0.804 -2.628) 3.703 4.862 ( -4.227 0.712 1.899) 4.688 4.889 ( 0.184 -0.260 2.077) 2.101 4.980 ( -4.120 0.179 0.643) 4.174 5.027 ( 1.130 -0.649 -0.892) 1.579 5.125 ( 0.744 -0.953 -0.129) 1.216 5.140 ( 1.666 -1.947 -0.702) 2.657 5.409 ( -0.546 7.802 3.554) 8.591 5.518 ( -0.102 3.514 -0.604) 3.567 5.760 ( -3.280 -9.839 -1.083) 10.427 5.813 ( 0.467 -4.339 0.273) 4.372 6.127 ( 1.757 -0.703 1.015) 2.148 6.165 ( 1.271 1.079 -1.522) 2.257 6.197 ( 3.757 -0.625 -1.549) 4.112 6.236 ( 2.512 -1.793 0.775) 3.181 6.556 ( 5.033 -0.392 3.226) 5.991 6.624 ( 2.307 -0.405 -2.121) 3.160 7.098 ( -4.305 4.298 2.927) 6.751 7.175 ( -0.153 3.084 3.542) 4.699 7.239 ( -0.569 -2.330 6.421) 6.855 7.515 ( 1.349 -2.245 -4.135) 4.895 8.158 ( -6.254 3.025 -1.171) 7.045 8.361 ( -6.486 7.257 -0.256) 9.736 10.576 ( -0.456 0.061 3.908) 3.936 10.787 ( 0.420 0.074 -4.485) 4.505 11.850 ( 1.201 0.109 4.371) 4.534 12.042 ( 2.878 -0.623 -5.356) 6.112 14.272 ( -0.934 -0.931 0.178) 1.330 14.283 ( -0.759 -0.823 0.534) 1.240 14.310 ( 2.382 -2.908 0.039) 3.759 14.419 ( 1.812 -0.184 0.910) 2.036 15.338 ( -3.976 -0.887 1.514) 4.346 15.648 ( 2.257 3.357 -3.017) 5.047 23.699 ( -0.125 0.006 0.248) 0.278 23.711 ( -0.036 -0.063 -0.209) 0.221 25.557 ( 3.080 -0.201 -2.619) 4.048 25.588 ( 2.519 0.202 1.156) 2.779 25.868 ( 0.191 -0.616 3.085) 3.151 25.972 ( 0.551 -5.677 -2.656) 6.292 27.610 ( -8.352 8.281 4.895) 12.740 27.700 ( -2.836 2.325 -2.376) 4.370 ======================= Grid point 41 (16/47) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.940 ( 1.596 -6.399 3.136) 7.303 0.947 ( 9.263 -6.382 2.788) 11.589 0.996 ( 4.491 -3.526 2.051) 6.067 1.169 ( 2.411 -0.844 0.170) 2.561 1.243 ( 5.108 -1.107 -2.785) 5.922 1.301 ( -0.886 -0.433 -4.946) 5.043 1.375 ( -0.852 -0.961 -0.394) 1.344 1.605 ( -2.052 2.099 -3.098) 4.267 1.611 ( 0.329 -3.229 -3.155) 4.527 1.702 ( -1.079 2.534 0.627) 2.825 1.732 ( -3.761 0.840 -0.403) 3.875 1.826 ( 3.804 -9.382 14.549) 17.725 1.877 ( 4.199 -1.978 -1.769) 4.968 2.007 ( -0.313 -0.873 -2.074) 2.272 2.107 ( 0.540 4.085 2.096) 4.623 2.202 ( -1.927 0.515 1.735) 2.644 2.222 ( 2.976 4.710 -1.435) 5.753 2.276 ( 0.733 -3.879 0.540) 3.984 2.310 ( -3.902 2.528 6.489) 7.983 2.365 ( -0.968 4.614 -0.829) 4.787 2.454 ( -0.053 1.841 -1.309) 2.259 2.490 ( -0.066 2.106 -1.272) 2.461 2.518 ( 2.081 -1.572 -3.327) 4.228 2.593 ( -3.147 -2.557 -0.179) 4.059 2.638 ( 2.535 2.595 2.631) 4.481 2.693 ( -0.447 -2.409 3.276) 4.091 2.748 ( -1.962 -0.260 -2.224) 2.977 2.761 ( -0.226 1.813 -1.896) 2.633 2.818 ( -1.042 -0.414 -1.307) 1.722 2.872 ( -1.153 0.999 -2.811) 3.198 2.919 ( 0.373 2.955 2.559) 3.927 3.000 ( 0.340 2.072 -1.605) 2.643 3.078 ( -0.863 0.541 -2.861) 3.037 3.093 ( -1.529 0.774 -1.962) 2.605 3.124 ( -1.578 -0.390 0.430) 1.681 3.232 ( 3.034 2.632 3.821) 5.544 3.327 ( 0.404 0.232 -3.089) 3.124 3.355 ( 0.589 -2.420 -7.091) 7.515 3.454 ( 0.409 -2.812 -3.995) 4.903 3.491 ( -0.342 -2.316 -0.200) 2.350 3.564 ( 0.108 -1.377 1.219) 1.842 3.624 ( -1.147 -1.972 -1.129) 2.545 3.685 ( -0.089 -1.552 -0.381) 1.601 3.742 ( -1.390 -2.250 -0.436) 2.680 3.833 ( -4.249 0.836 2.498) 4.999 3.981 ( -1.241 1.968 2.430) 3.364 4.166 ( 0.784 2.441 -0.031) 2.564 4.188 ( 0.702 -0.653 -0.527) 1.094 4.271 ( 0.008 0.094 -0.115) 0.148 4.317 ( 0.075 0.442 -1.128) 1.214 4.381 ( 0.709 2.086 0.008) 2.203 4.431 ( 0.067 -0.424 1.778) 1.829 4.534 ( 4.381 0.689 1.335) 4.631 4.584 ( 7.455 -1.167 1.635) 7.721 4.635 ( -0.679 2.911 -1.643) 3.411 4.750 ( -1.831 -0.139 0.018) 1.836 4.780 ( -3.780 -0.313 -1.559) 4.100 4.895 ( -2.335 -0.644 2.642) 3.584 4.925 ( -1.284 0.763 1.246) 1.945 5.042 ( 0.373 -0.667 -1.180) 1.405 5.132 ( -0.687 -0.344 -0.720) 1.053 5.185 ( 0.429 -2.686 -0.641) 2.794 5.365 ( 1.265 4.709 0.612) 4.915 5.476 ( -0.639 0.789 -2.542) 2.738 5.780 ( -2.743 -4.430 0.279) 5.218 5.857 ( 0.060 -2.188 0.309) 2.210 6.159 ( 1.047 1.365 -1.095) 2.039 6.181 ( 1.639 -1.470 0.456) 2.248 6.259 ( 3.019 0.374 -2.529) 3.956 6.307 ( 2.125 -2.244 -0.680) 3.164 6.637 ( 3.422 0.585 1.320) 3.714 6.715 ( 4.498 -2.956 4.491) 7.010 7.003 ( -3.003 3.256 1.997) 4.859 7.149 ( -0.446 3.375 3.245) 4.703 7.280 ( -1.458 -1.100 8.823) 9.010 7.542 ( 1.971 -0.907 -3.629) 4.227 8.016 ( -3.216 2.847 -4.295) 6.074 8.168 ( -7.117 3.542 -0.441) 7.961 10.584 ( -0.519 0.175 3.329) 3.374 10.777 ( 0.729 -0.296 -4.313) 4.384 11.877 ( -0.544 -0.183 3.902) 3.944 12.077 ( 3.265 0.438 -5.236) 6.186 14.260 ( -0.693 0.278 0.608) 0.963 14.291 ( 0.499 -0.362 -0.009) 0.616 14.393 ( 2.465 -3.177 -0.502) 4.052 14.451 ( 0.751 -0.001 1.526) 1.700 15.301 ( -2.222 -1.487 1.367) 3.003 15.616 ( -0.502 2.109 -1.751) 2.787 23.698 ( -0.138 0.041 0.238) 0.278 23.710 ( -0.032 -0.070 -0.229) 0.242 25.601 ( 2.643 -0.321 -2.921) 3.952 25.624 ( 1.372 0.696 0.996) 1.832 25.885 ( -0.725 -0.795 2.630) 2.842 26.042 ( 2.138 -3.463 -0.162) 4.073 27.419 ( -6.721 5.194 4.842) 9.778 27.605 ( -2.123 1.997 -4.753) 5.575 ======================= Grid point 42 (17/47) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( -4.092 4.563 -3.720) 7.169 0.987 ( -2.906 1.352 -0.344) 3.223 1.115 ( -6.266 5.959 -4.919) 9.948 1.256 ( -1.973 -5.302 1.861) 5.955 1.307 ( 0.417 -2.446 2.193) 3.311 1.351 ( 8.044 -5.763 -2.419) 10.187 1.410 ( 4.850 -2.085 -1.528) 5.496 1.535 ( -2.368 1.547 -0.548) 2.881 1.602 ( -0.228 -1.900 -2.148) 2.877 1.664 ( -0.730 0.094 3.007) 3.095 1.734 ( 4.464 1.194 -3.215) 5.629 1.895 ( -0.866 2.197 -0.428) 2.400 1.961 ( 0.043 0.052 1.290) 1.292 2.027 ( -1.703 -2.235 4.362) 5.189 2.113 ( -3.987 -3.063 0.713) 5.078 2.159 ( -4.329 5.370 6.109) 9.214 2.187 ( -1.284 -1.193 1.970) 2.637 2.242 ( -4.212 -0.570 1.533) 4.518 2.292 ( -0.193 -0.862 0.347) 0.949 2.341 ( 1.391 -0.422 1.812) 2.323 2.430 ( 3.505 4.880 -0.665) 6.045 2.479 ( 0.066 1.420 -5.871) 6.041 2.516 ( 1.093 -1.529 0.644) 1.987 2.586 ( -0.063 -0.803 -0.954) 1.248 2.633 ( -3.663 0.522 1.792) 4.111 2.667 ( 3.312 2.449 -1.235) 4.300 2.701 ( -3.277 -0.202 0.547) 3.328 2.801 ( 0.041 -1.065 3.730) 3.880 2.837 ( -0.531 0.828 2.441) 2.632 2.844 ( 2.554 1.950 -3.572) 4.804 2.918 ( 0.882 -0.977 0.044) 1.316 2.983 ( 0.728 -1.093 -1.470) 1.971 3.053 ( -0.222 -1.667 -1.985) 2.601 3.095 ( 3.146 1.227 -1.279) 3.611 3.141 ( -1.828 -3.424 -0.394) 3.901 3.189 ( 1.045 4.622 -1.957) 5.127 3.332 ( -0.673 -1.809 -7.101) 7.358 3.370 ( 3.742 1.699 -1.368) 4.331 3.448 ( 0.082 -0.489 -0.113) 0.508 3.567 ( 2.842 -3.223 2.287) 4.867 3.589 ( 1.114 -0.995 -1.452) 2.084 3.635 ( -0.001 -1.149 0.027) 1.149 3.675 ( -1.936 -1.679 0.763) 2.674 3.763 ( 0.977 -0.368 0.213) 1.066 3.789 ( -2.282 -2.151 -0.428) 3.165 3.955 ( 0.461 2.567 3.042) 4.007 4.148 ( 1.943 3.460 -3.393) 5.221 4.218 ( 1.354 0.077 2.141) 2.534 4.263 ( -1.960 0.269 -0.694) 2.097 4.290 ( -1.578 0.306 -2.931) 3.343 4.341 ( -1.059 1.033 0.990) 1.780 4.439 ( -0.646 -0.325 0.828) 1.099 4.571 ( 0.537 2.461 -1.008) 2.713 4.638 ( 3.083 0.473 4.248) 5.270 4.700 ( -2.587 0.171 0.902) 2.745 4.719 ( -0.329 0.205 -2.743) 2.770 4.753 ( 5.942 -0.281 3.041) 6.681 4.873 ( -1.017 1.150 1.538) 2.173 4.910 ( -0.923 -2.344 -1.264) 2.818 5.059 ( 0.389 -1.573 0.208) 1.633 5.110 ( -1.504 -0.629 -1.536) 2.240 5.207 ( -0.827 -2.234 0.115) 2.385 5.325 ( -0.302 3.889 -2.177) 4.467 5.456 ( -0.887 -1.459 -2.343) 2.899 5.778 ( -0.889 -0.697 0.842) 1.409 5.868 ( -0.015 0.413 0.061) 0.418 6.152 ( 0.526 1.434 -1.027) 1.841 6.213 ( -0.227 -1.224 0.090) 1.248 6.271 ( 0.817 1.282 -2.466) 2.897 6.331 ( -1.093 -0.918 -1.456) 2.039 6.702 ( 3.105 0.407 3.885) 4.990 6.854 ( 1.992 -5.765 3.255) 6.914 6.944 ( -1.584 0.270 3.722) 4.054 7.113 ( -0.927 2.271 1.798) 3.042 7.279 ( -3.137 0.609 8.555) 9.132 7.579 ( 3.410 0.762 -0.926) 3.614 7.951 ( -0.910 0.837 -5.874) 6.002 8.053 ( -1.501 -0.152 -1.741) 2.304 10.581 ( -0.672 0.911 2.699) 2.927 10.782 ( 1.167 -0.656 -3.839) 4.065 11.870 ( -2.451 -0.649 3.092) 3.999 12.092 ( 2.267 1.717 -4.716) 5.507 14.250 ( -0.536 0.009 0.461) 0.707 14.304 ( 0.754 0.188 0.072) 0.781 14.438 ( -0.368 -0.050 0.018) 0.372 14.476 ( 1.723 -1.079 1.228) 2.375 15.306 ( -0.789 -2.221 2.256) 3.263 15.572 ( -1.025 1.730 -2.243) 3.012 23.696 ( -0.049 0.079 0.221) 0.240 23.709 ( 0.049 -0.025 -0.228) 0.234 25.611 ( -0.169 1.263 -0.738) 1.473 25.649 ( 0.596 -2.691 -1.353) 3.071 25.884 ( -1.133 -0.103 2.141) 2.424 26.119 ( 3.436 -0.254 1.854) 3.913 27.292 ( -4.806 2.799 3.170) 6.401 27.563 ( 1.270 -0.275 -4.985) 5.152 ======================= Grid point 43 (18/47) ======================= q-point: (-0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.694 ( -7.830 4.276 2.868) 9.371 0.788 ( -12.410 6.004 -0.472) 13.794 0.992 ( 0.132 4.268 1.640) 4.574 1.181 ( -6.981 2.145 0.351) 7.311 1.272 ( -1.822 2.604 2.168) 3.848 1.405 ( -1.585 6.407 -1.390) 6.745 1.446 ( -4.487 2.505 -2.215) 5.596 1.532 ( 1.399 -0.163 -3.507) 3.780 1.643 ( 0.120 -4.369 1.011) 4.486 1.720 ( -0.124 0.136 1.622) 1.633 1.791 ( -8.003 5.414 1.670) 9.806 1.815 ( 5.482 -4.775 1.203) 7.369 1.863 ( 0.532 1.141 -3.078) 3.325 1.979 ( 0.987 0.820 -8.008) 8.110 2.074 ( -4.399 -5.173 8.728) 11.058 2.135 ( -1.337 -2.538 2.822) 4.024 2.210 ( -0.804 -3.382 0.448) 3.505 2.271 ( 1.660 0.851 4.653) 5.013 2.310 ( -1.763 -3.360 0.641) 3.849 2.371 ( 4.522 2.550 1.153) 5.318 2.450 ( -0.679 -2.101 -1.965) 2.956 2.466 ( 2.448 -1.046 -1.012) 2.848 2.545 ( 0.101 3.491 1.148) 3.676 2.593 ( -0.829 -2.946 -1.955) 3.631 2.623 ( 1.634 -0.477 0.874) 1.913 2.640 ( -0.400 2.342 -1.884) 3.033 2.701 ( 2.538 0.498 -2.075) 3.315 2.747 ( -0.846 1.333 0.703) 1.728 2.818 ( -2.596 0.230 2.757) 3.794 2.895 ( 2.493 0.915 2.041) 3.349 2.959 ( 1.372 -1.657 -2.726) 3.473 3.012 ( -3.383 2.565 -3.363) 5.416 3.027 ( -0.462 -3.369 -2.696) 4.340 3.104 ( 1.113 -0.522 0.912) 1.531 3.146 ( 2.714 0.035 1.238) 2.983 3.220 ( 0.267 -3.147 -2.490) 4.022 3.312 ( 0.215 0.380 -4.375) 4.397 3.388 ( 2.072 1.694 -4.236) 5.011 3.473 ( 2.377 1.042 -0.217) 2.604 3.593 ( 0.327 0.713 -4.230) 4.302 3.614 ( -0.372 0.815 1.322) 1.597 3.658 ( 0.071 -1.254 0.363) 1.307 3.672 ( 1.218 1.430 -0.204) 1.889 3.781 ( 0.170 -0.433 -1.305) 1.385 3.848 ( 5.624 -4.495 2.643) 7.669 3.968 ( 1.748 1.611 3.484) 4.218 4.126 ( 1.730 2.790 -4.707) 5.738 4.160 ( -5.018 1.960 2.484) 5.932 4.244 ( 1.329 1.382 0.869) 2.105 4.282 ( -0.031 -1.105 -0.701) 1.309 4.353 ( 0.865 -1.507 1.591) 2.356 4.422 ( -1.810 0.137 1.173) 2.161 4.568 ( 0.690 -1.406 -1.005) 1.861 4.624 ( -3.707 0.340 0.722) 3.792 4.675 ( -1.327 0.889 0.046) 1.598 4.720 ( 2.087 2.188 2.020) 3.636 4.854 ( 1.703 0.982 -0.357) 1.998 4.882 ( 5.108 0.088 2.971) 5.910 4.933 ( -1.002 -4.615 -2.950) 5.568 5.067 ( -1.842 -2.009 -2.090) 3.435 5.110 ( 1.064 -1.528 0.594) 1.955 5.217 ( -0.773 -1.594 2.548) 3.103 5.246 ( -2.062 3.855 -2.542) 5.057 5.452 ( -0.599 -1.834 -1.659) 2.544 5.775 ( 1.241 2.489 0.800) 2.894 5.846 ( -0.090 3.212 -0.147) 3.217 6.136 ( -0.338 1.138 -0.388) 1.249 6.204 ( -1.675 -0.435 0.063) 1.732 6.242 ( -0.418 1.860 -2.652) 3.266 6.289 ( -3.216 -0.065 0.063) 3.218 6.740 ( -0.796 0.743 2.442) 2.674 6.849 ( -3.447 -1.343 -4.812) 6.070 7.042 ( 1.705 -5.719 4.717) 7.607 7.122 ( -0.486 -6.232 6.219) 8.818 7.254 ( -2.747 0.384 7.678) 8.163 7.649 ( 6.013 2.461 6.171) 8.961 7.858 ( -2.741 2.090 -12.634) 13.095 8.113 ( 4.670 -2.694 0.732) 5.441 10.568 ( -0.665 1.141 2.648) 2.959 10.794 ( 1.270 -0.569 -3.735) 3.985 11.839 ( -3.145 -0.625 2.907) 4.328 12.078 ( 1.266 2.313 -3.991) 4.783 14.246 ( -0.134 -0.098 0.393) 0.427 14.311 ( 0.444 0.642 0.043) 0.781 14.412 ( -1.292 0.760 -0.455) 1.566 14.526 ( 1.728 -1.075 1.106) 2.316 15.334 ( -0.726 -2.908 2.068) 3.641 15.517 ( -1.513 2.576 -2.224) 3.725 23.696 ( 0.055 0.085 0.213) 0.235 23.710 ( 0.125 0.025 -0.207) 0.243 25.579 ( -1.359 0.766 -0.829) 1.767 25.684 ( -1.208 -5.329 -1.359) 5.630 25.871 ( -1.361 -0.024 2.213) 2.598 26.172 ( 4.193 4.284 -1.280) 6.130 27.218 ( -2.520 1.153 5.889) 6.508 27.607 ( 3.902 -2.177 -3.558) 5.712 ======================= Grid point 44 (19/47) ======================= q-point: (-0.17 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.524 ( -13.385 1.652 10.921) 17.354 0.534 ( -10.282 1.159 16.587) 19.550 0.953 ( 0.133 3.464 0.132) 3.469 1.021 ( -7.569 15.880 14.955) 23.090 1.087 ( -10.372 4.507 6.348) 12.969 1.320 ( 1.190 1.427 2.386) 3.024 1.325 ( -2.901 0.634 -4.980) 5.798 1.447 ( -1.511 2.328 -9.768) 10.155 1.667 ( -1.293 0.982 3.804) 4.136 1.725 ( 0.470 -3.727 -7.335) 8.241 1.776 ( 2.459 -0.533 -1.719) 3.048 1.851 ( -2.546 -1.389 -0.028) 2.900 1.874 ( -1.909 -1.422 -4.569) 5.152 1.966 ( 3.017 1.175 -5.686) 6.543 2.140 ( 0.170 -3.850 4.190) 5.693 2.200 ( 2.631 -3.689 0.859) 4.612 2.238 ( 0.568 -2.196 -0.874) 2.431 2.247 ( -1.429 1.581 5.171) 5.593 2.308 ( -1.014 3.829 0.827) 4.046 2.406 ( -0.946 -0.189 -3.065) 3.213 2.486 ( 4.392 -0.210 2.892) 5.262 2.531 ( 0.867 0.953 5.462) 5.612 2.545 ( 2.001 4.394 -2.973) 5.670 2.588 ( 1.637 -6.220 -0.140) 6.433 2.614 ( -4.193 -1.100 0.517) 4.365 2.634 ( 0.969 0.511 6.401) 6.495 2.733 ( 0.197 0.359 -6.955) 6.967 2.761 ( 2.923 1.066 -0.462) 3.145 2.790 ( -1.552 -2.516 -0.031) 2.957 2.871 ( -0.005 4.304 -3.025) 5.260 2.953 ( -0.443 -0.968 2.806) 3.001 2.968 ( -3.677 -1.447 -2.469) 4.659 3.044 ( 2.842 -2.188 -2.399) 4.315 3.104 ( -0.802 0.410 1.020) 1.360 3.186 ( -2.316 1.630 0.762) 2.933 3.244 ( 1.682 -2.397 -0.298) 2.943 3.294 ( -0.234 0.091 -3.853) 3.861 3.360 ( 0.871 2.485 -6.356) 6.880 3.507 ( 2.798 0.539 -0.300) 2.865 3.555 ( -0.356 1.694 -4.666) 4.976 3.580 ( -1.212 -0.076 -0.441) 1.292 3.664 ( -1.059 -0.112 -1.205) 1.608 3.667 ( 0.881 3.853 -1.068) 4.094 3.789 ( 1.516 -0.395 -2.216) 2.714 3.999 ( 0.281 -0.894 2.287) 2.471 4.007 ( 4.127 -1.256 3.254) 5.404 4.070 ( -2.332 0.810 2.803) 3.735 4.171 ( 5.540 0.039 1.389) 5.711 4.256 ( 1.852 1.404 0.432) 2.364 4.296 ( 0.805 -0.590 -0.565) 1.147 4.381 ( -2.548 0.559 0.688) 2.698 4.398 ( 0.038 -1.022 0.986) 1.421 4.574 ( -2.141 -2.083 -0.113) 2.990 4.604 ( 0.106 -2.785 -0.916) 2.934 4.638 ( -0.489 0.568 -1.656) 1.818 4.707 ( -0.403 2.613 -2.406) 3.575 4.893 ( 1.233 -0.893 1.443) 2.098 4.916 ( -4.092 -3.057 -1.722) 5.390 4.977 ( 4.076 -0.120 1.473) 4.336 5.044 ( -1.715 -1.229 -2.560) 3.317 5.129 ( -0.603 1.179 -0.427) 1.392 5.155 ( -2.219 2.086 -1.287) 3.306 5.309 ( 5.062 -6.355 8.934) 12.076 5.476 ( 1.186 -2.826 -0.641) 3.131 5.766 ( 3.390 7.613 0.289) 8.339 5.792 ( -0.133 5.378 -0.703) 5.426 6.114 ( -0.829 0.699 0.449) 1.174 6.178 ( -1.292 -0.371 -0.193) 1.358 6.202 ( -0.282 1.997 -1.978) 2.824 6.238 ( -2.646 -0.151 0.787) 2.765 6.684 ( -4.507 -0.326 -1.945) 4.920 6.732 ( -9.206 -0.421 -7.731) 12.029 7.122 ( 2.506 -1.668 0.390) 3.035 7.215 ( -1.980 -1.026 6.775) 7.132 7.297 ( -5.093 -16.639 3.078) 17.671 7.647 ( -7.406 6.941 -11.740) 15.519 7.903 ( 21.657 1.069 14.664) 26.176 8.230 ( 2.954 -2.694 2.589) 4.763 10.560 ( -0.604 0.369 3.292) 3.367 10.802 ( 1.022 -0.299 -3.962) 4.103 11.808 ( -1.950 -0.072 2.947) 3.534 12.060 ( 0.906 1.256 -3.072) 3.440 14.248 ( 0.369 0.502 0.325) 0.702 14.302 ( -0.279 1.062 -0.272) 1.132 14.386 ( -0.450 0.096 -0.965) 1.069 14.547 ( -3.140 -1.888 -4.346) 5.684 15.367 ( 1.673 -2.194 2.428) 3.675 15.445 ( -1.761 3.503 1.658) 4.257 23.698 ( 0.078 0.036 0.224) 0.240 23.711 ( 0.117 0.038 -0.183) 0.221 25.548 ( -0.748 0.242 -0.786) 1.112 25.705 ( -5.175 -8.476 -3.218) 10.440 25.858 ( -1.950 -0.903 2.116) 3.016 26.092 ( -1.281 12.945 -10.199) 16.530 27.322 ( 10.665 -3.861 18.295) 21.526 27.695 ( 3.740 -2.193 -1.603) 4.623 ======================= Grid point 46 (20/47) ======================= q-point: ( 0.17 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.780 ( 9.330 -0.000 14.138) 16.939 0.846 ( 10.389 -0.000 8.254) 13.269 1.017 ( -1.510 0.000 -2.740) 3.129 1.189 ( 2.476 -0.000 0.468) 2.520 1.205 ( 8.904 -0.000 -2.576) 9.269 1.328 ( 3.836 -0.000 -0.357) 3.853 1.406 ( 0.435 -0.000 -2.848) 2.881 1.516 ( 1.646 -0.000 -7.476) 7.655 1.648 ( -2.615 0.000 -6.338) 6.856 1.695 ( 4.835 -0.000 13.390) 14.237 1.706 ( -1.329 0.000 2.452) 2.788 1.788 ( -2.050 0.000 3.637) 4.175 1.806 ( -0.767 0.000 -6.664) 6.708 2.047 ( -1.509 0.000 -4.421) 4.671 2.151 ( 1.133 -0.000 -1.201) 1.651 2.184 ( -0.774 0.000 1.275) 1.491 2.247 ( -3.577 0.000 1.389) 3.838 2.252 ( -1.224 0.000 4.910) 5.060 2.354 ( 1.405 -0.000 2.707) 3.050 2.411 ( 2.674 -0.000 -0.213) 2.682 2.471 ( -1.686 0.000 -2.288) 2.842 2.476 ( 5.930 -0.000 -2.994) 6.643 2.541 ( -2.805 0.000 2.723) 3.910 2.559 ( -4.175 0.000 4.470) 6.117 2.613 ( 1.471 -0.000 -8.564) 8.690 2.675 ( 1.432 -0.000 -0.248) 1.453 2.759 ( -5.261 0.000 0.297) 5.269 2.762 ( 0.934 -0.000 -1.541) 1.802 2.829 ( 1.858 -0.000 -1.204) 2.214 2.893 ( -3.472 0.000 -4.764) 5.895 2.986 ( -1.961 0.000 4.186) 4.623 3.041 ( -0.252 0.000 -2.656) 2.668 3.105 ( 3.179 -0.000 3.718) 4.892 3.113 ( 0.073 -0.000 2.820) 2.821 3.161 ( 0.769 -0.000 -0.785) 1.099 3.268 ( 3.226 -0.000 2.400) 4.021 3.296 ( -2.479 0.000 -2.163) 3.291 3.309 ( -0.342 0.000 -6.112) 6.122 3.393 ( -0.120 0.000 -5.014) 5.016 3.453 ( -0.052 0.000 -6.152) 6.152 3.554 ( 0.726 -0.000 4.136) 4.199 3.591 ( -1.186 0.000 -1.542) 1.945 3.674 ( 0.321 -0.000 2.201) 2.224 3.695 ( -3.222 0.000 -3.677) 4.889 3.843 ( -5.654 0.000 1.694) 5.902 4.008 ( -0.187 0.000 3.782) 3.787 4.177 ( 0.126 -0.000 -1.634) 1.639 4.178 ( -0.244 0.000 -0.448) 0.510 4.305 ( 1.447 -0.000 0.507) 1.534 4.312 ( 0.184 -0.000 -1.004) 1.021 4.401 ( 0.742 -0.000 0.015) 0.742 4.436 ( -0.351 0.000 2.997) 3.018 4.539 ( 8.821 -0.000 0.197) 8.823 4.573 ( 4.239 -0.000 4.151) 5.933 4.697 ( 0.044 -0.000 -1.465) 1.466 4.731 ( -1.834 0.000 -4.341) 4.712 4.773 ( -5.206 0.000 2.284) 5.685 4.875 ( -3.850 0.000 1.826) 4.261 4.947 ( 0.145 -0.000 1.840) 1.846 5.041 ( 0.880 -0.000 -2.688) 2.829 5.127 ( -0.931 0.000 -2.142) 2.336 5.139 ( 0.794 -0.000 0.660) 1.032 5.432 ( -2.260 0.000 1.745) 2.856 5.492 ( -2.943 0.000 -3.475) 4.553 5.715 ( 2.242 -0.000 1.514) 2.705 5.822 ( 2.435 -0.000 -0.200) 2.443 6.157 ( 1.376 -0.000 0.924) 1.658 6.178 ( 0.779 -0.000 -1.858) 2.015 6.270 ( 5.257 -0.000 -5.143) 7.355 6.279 ( 2.096 -0.000 2.490) 3.255 6.652 ( 3.608 -0.000 4.589) 5.837 6.674 ( 3.467 -0.000 1.173) 3.660 7.051 ( -4.243 0.000 0.491) 4.271 7.220 ( -0.888 0.000 6.426) 6.487 7.232 ( -0.908 0.000 6.474) 6.538 7.530 ( 3.437 -0.000 -4.344) 5.539 8.056 ( -4.863 0.000 -3.608) 6.055 8.205 ( -12.290 0.000 0.686) 12.310 10.590 ( -0.101 0.000 3.886) 3.887 10.775 ( 0.602 -0.000 -4.558) 4.597 11.875 ( -0.704 0.000 3.466) 3.537 12.086 ( 4.266 -0.000 -5.080) 6.634 14.273 ( 0.131 -0.000 -0.926) 0.935 14.291 ( 1.591 -0.000 0.899) 1.827 14.337 ( 2.628 -0.000 0.654) 2.709 14.449 ( 0.727 -0.000 1.941) 2.073 15.282 ( -2.172 0.000 0.919) 2.358 15.644 ( -1.675 0.000 -2.964) 3.405 23.698 ( -0.126 0.000 0.259) 0.288 23.709 ( 0.001 -0.000 -0.241) 0.241 25.599 ( 2.905 -0.000 -4.557) 5.404 25.634 ( 1.076 -0.000 2.358) 2.592 25.896 ( 0.657 -0.000 3.333) 3.397 25.970 ( 3.398 -0.000 -0.249) 3.407 27.490 ( -9.953 0.000 4.596) 10.963 27.631 ( -3.722 0.000 -4.589) 5.909 ======================= Grid point 47 (21/47) ======================= q-point: ( 0.33 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.948 ( -1.122 1.961 -3.267) 3.972 1.008 ( 3.647 0.303 5.245) 6.396 1.071 ( 8.721 -6.670 5.999) 12.511 1.201 ( 0.422 -1.185 0.838) 1.512 1.315 ( 2.235 5.972 -2.134) 6.724 1.369 ( 4.518 5.064 -5.613) 8.807 1.388 ( 4.185 -0.837 -5.063) 6.621 1.519 ( -0.951 -2.852 -1.332) 3.288 1.595 ( -0.005 3.371 -4.500) 5.623 1.693 ( -0.684 1.977 1.268) 2.446 1.734 ( 0.975 -1.437 -0.683) 1.866 1.798 ( -2.451 -7.122 5.444) 9.294 1.858 ( -0.955 -7.959 4.617) 9.251 1.999 ( -0.764 2.439 -4.869) 5.499 2.129 ( -5.892 1.784 3.140) 6.910 2.156 ( -1.831 -2.336 2.781) 4.068 2.212 ( -2.022 -0.021 -2.197) 2.986 2.278 ( -1.473 -0.103 1.821) 2.344 2.311 ( -1.571 1.643 3.710) 4.351 2.338 ( -4.966 1.212 1.717) 5.392 2.445 ( -2.198 -1.134 -0.533) 2.530 2.502 ( -2.239 0.834 -2.401) 3.387 2.538 ( 1.384 -0.113 0.939) 1.676 2.566 ( 2.671 1.278 -1.726) 3.427 2.659 ( 1.227 0.024 -2.725) 2.988 2.685 ( -2.037 -0.792 0.077) 2.187 2.718 ( 4.629 0.834 4.300) 6.373 2.788 ( 0.914 -0.106 1.603) 1.849 2.857 ( 4.528 1.240 -8.862) 10.028 2.886 ( 3.954 1.224 1.380) 4.363 2.950 ( -0.550 4.295 0.765) 4.397 3.028 ( -1.049 -1.323 -1.266) 2.110 3.064 ( -0.815 3.858 0.705) 4.005 3.073 ( -2.900 2.510 1.978) 4.315 3.177 ( 1.545 4.244 -1.768) 4.850 3.256 ( -3.352 -4.024 -4.766) 7.082 3.276 ( 0.078 0.492 -1.737) 1.807 3.358 ( 4.155 -3.182 2.303) 5.718 3.420 ( -0.830 -0.745 -4.552) 4.686 3.449 ( 3.292 -5.120 1.327) 6.230 3.575 ( 0.818 -0.297 -1.892) 2.083 3.604 ( 0.736 -1.604 3.565) 3.978 3.637 ( -2.032 -0.356 -1.153) 2.363 3.691 ( -1.056 -2.995 0.606) 3.233 3.789 ( -0.872 0.337 -1.336) 1.631 4.007 ( -0.347 1.401 2.629) 2.999 4.175 ( 0.874 0.310 -2.163) 2.353 4.203 ( 1.734 -1.027 1.485) 2.503 4.292 ( -0.336 1.943 -1.450) 2.447 4.315 ( -0.208 0.391 -2.430) 2.470 4.383 ( -1.676 1.493 0.015) 2.245 4.432 ( -1.261 -0.056 2.348) 2.666 4.637 ( -1.853 2.745 -3.081) 4.524 4.661 ( 2.421 1.069 6.413) 6.937 4.694 ( 1.073 -0.937 -1.500) 2.069 4.717 ( 1.470 -0.500 2.049) 2.571 4.742 ( 5.032 -0.309 0.341) 5.053 4.830 ( -2.378 -1.867 1.120) 3.224 4.940 ( -1.172 2.097 0.589) 2.474 5.031 ( -0.195 -0.790 -1.812) 1.987 5.086 ( -3.111 -1.312 -2.358) 4.118 5.159 ( 0.069 -1.243 0.837) 1.500 5.388 ( -1.918 1.698 -0.763) 2.672 5.427 ( -2.233 -1.083 -3.628) 4.396 5.777 ( 3.455 0.299 1.193) 3.667 5.870 ( 2.537 -0.107 0.298) 2.557 6.173 ( 0.017 0.100 -0.661) 0.669 6.183 ( 0.204 -0.716 -0.791) 1.086 6.305 ( 1.789 1.314 -1.760) 2.833 6.321 ( 1.300 -0.165 -1.688) 2.137 6.713 ( 1.830 0.518 5.032) 5.379 6.756 ( 1.839 -2.427 4.345) 5.306 6.969 ( -3.768 1.053 -0.379) 3.930 7.182 ( -3.016 3.450 4.654) 6.532 7.261 ( -2.413 -2.221 7.905) 8.558 7.585 ( 4.703 -0.115 -4.073) 6.223 7.971 ( -4.245 1.547 -3.444) 5.681 8.021 ( -5.901 -2.394 -1.338) 6.507 10.605 ( 0.325 0.820 3.257) 3.374 10.771 ( 1.234 -0.223 -4.387) 4.562 11.859 ( -2.467 -0.225 2.506) 3.523 12.128 ( 3.307 1.059 -4.309) 5.534 14.265 ( -0.039 0.905 -0.013) 0.906 14.316 ( 1.549 0.858 0.391) 1.814 14.404 ( 2.442 -2.193 0.084) 3.283 14.460 ( -0.378 -0.270 1.584) 1.651 15.271 ( -0.615 -0.794 2.271) 2.483 15.596 ( -1.745 0.418 -2.545) 3.114 23.697 ( -0.042 0.032 0.257) 0.262 23.709 ( 0.118 -0.015 -0.266) 0.291 25.614 ( 0.863 -0.237 -3.544) 3.655 25.638 ( -1.345 0.419 1.550) 2.095 25.907 ( 0.451 1.821 3.044) 3.575 26.067 ( 4.336 -3.071 0.727) 5.363 27.347 ( -7.006 1.545 3.851) 8.143 27.559 ( -1.090 -0.053 -5.546) 5.652 ======================= Grid point 48 (22/47) ======================= q-point: (-0.50 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( -2.200 6.815 -0.109) 7.162 1.004 ( 0.875 9.272 -3.028) 9.793 1.142 ( -2.320 10.248 1.531) 10.619 1.183 ( -2.869 0.620 1.483) 3.289 1.302 ( 1.740 -0.722 -0.761) 2.032 1.398 ( 0.870 -4.436 -0.096) 4.521 1.467 ( 6.270 -4.074 -4.554) 8.755 1.508 ( -1.643 2.214 -0.110) 2.759 1.603 ( 4.306 1.863 -0.930) 4.783 1.708 ( 3.057 -1.528 3.677) 5.020 1.749 ( -2.936 -0.959 -3.372) 4.573 1.879 ( -0.793 -3.349 3.410) 4.845 1.897 ( -4.667 -2.150 2.161) 5.574 1.914 ( -1.460 -5.765 -7.079) 9.245 2.067 ( -5.492 -1.834 2.750) 6.410 2.119 ( -2.168 1.977 2.161) 3.644 2.172 ( -5.591 6.868 7.757) 11.772 2.198 ( -0.535 -4.221 5.173) 6.698 2.239 ( -3.511 0.488 0.815) 3.637 2.387 ( -2.911 -0.899 -1.617) 3.449 2.410 ( 6.333 -1.559 1.267) 6.644 2.466 ( -0.957 -2.164 -1.113) 2.615 2.563 ( 0.891 1.217 -2.847) 3.222 2.593 ( 2.176 2.249 0.411) 3.156 2.611 ( -1.003 0.322 2.062) 2.316 2.689 ( 0.754 0.416 0.232) 0.892 2.748 ( -2.837 0.644 -4.019) 4.961 2.785 ( 2.546 3.919 -0.991) 4.777 2.875 ( -0.149 4.580 2.985) 5.469 2.891 ( -1.542 -0.310 -0.338) 1.609 2.969 ( 2.799 -0.171 1.294) 3.088 2.979 ( 0.262 0.214 0.472) 0.580 3.040 ( -0.801 0.705 -3.295) 3.463 3.073 ( -0.483 -0.690 -1.076) 1.367 3.170 ( 4.063 0.887 -0.140) 4.161 3.200 ( -1.482 -0.475 -6.616) 6.796 3.305 ( 2.374 -0.456 -2.864) 3.747 3.394 ( 0.134 -0.626 -2.892) 2.962 3.465 ( 2.500 -2.568 0.235) 3.592 3.595 ( 2.491 -1.142 -2.299) 3.577 3.599 ( -1.097 -2.133 2.257) 3.294 3.614 ( 0.427 -1.946 2.057) 2.863 3.661 ( 3.372 -2.097 2.486) 4.685 3.740 ( 4.113 -3.439 0.124) 5.363 3.779 ( 1.316 0.675 -2.021) 2.504 3.997 ( -0.741 0.700 1.840) 2.103 4.170 ( 0.295 0.493 -6.441) 6.467 4.201 ( -3.510 2.276 -0.562) 4.221 4.265 ( 1.765 -0.056 3.163) 3.623 4.302 ( 1.599 2.407 -0.372) 2.914 4.346 ( -0.596 0.940 0.947) 1.462 4.414 ( -2.376 -0.807 1.467) 2.907 4.577 ( -0.584 1.803 -1.916) 2.694 4.640 ( -3.515 0.874 1.390) 3.880 4.684 ( -1.006 -0.156 0.090) 1.022 4.773 ( 3.045 2.435 2.604) 4.689 4.828 ( -2.296 -3.740 -3.351) 5.522 4.878 ( 5.999 -0.629 1.610) 6.243 4.894 ( 0.642 1.596 0.171) 1.729 5.030 ( -2.798 -1.061 -1.089) 3.184 5.054 ( -0.611 -3.098 0.815) 3.261 5.179 ( 0.169 -1.224 1.531) 1.967 5.315 ( -2.504 2.302 -3.181) 4.657 5.412 ( -0.684 -1.535 -0.559) 1.771 5.833 ( 4.238 2.331 0.361) 4.850 5.910 ( 2.881 1.938 0.558) 3.517 6.160 ( -0.409 0.648 -1.266) 1.480 6.182 ( -1.507 -1.221 0.372) 1.975 6.293 ( -0.383 2.071 -0.280) 2.125 6.306 ( -0.527 1.591 -2.338) 2.877 6.740 ( -2.660 -1.323 2.256) 3.731 6.803 ( -1.600 -1.649 1.365) 2.673 6.925 ( -1.266 -2.018 4.080) 4.725 7.098 ( -3.809 0.916 1.357) 4.145 7.268 ( -2.056 0.214 7.754) 8.025 7.664 ( 5.073 -0.689 0.015) 5.119 7.843 ( -5.998 -1.958 -5.974) 8.689 8.042 ( 2.566 -3.076 -1.211) 4.184 10.608 ( 0.384 1.963 2.381) 3.109 10.782 ( 1.603 -0.400 -4.082) 4.404 11.827 ( -2.708 -0.399 2.741) 3.874 12.136 ( 1.916 2.313 -4.029) 5.025 14.257 ( 0.332 0.951 0.713) 1.234 14.331 ( 1.358 1.083 -0.115) 1.741 14.428 ( -1.009 0.459 0.106) 1.114 14.484 ( 0.851 -2.336 0.022) 2.486 15.289 ( -0.218 -1.137 3.532) 3.717 15.551 ( -1.478 0.654 -1.971) 2.549 23.698 ( 0.047 0.068 0.244) 0.258 23.711 ( 0.204 0.025 -0.261) 0.333 25.598 ( -1.865 0.672 -0.486) 2.041 25.611 ( -1.428 -1.312 -1.165) 2.262 25.903 ( 0.205 2.236 2.618) 3.449 26.178 ( 4.189 -2.573 -0.816) 4.984 27.250 ( -4.029 1.340 4.687) 6.324 27.555 ( 1.821 -2.003 -4.632) 5.365 ======================= Grid point 49 (23/47) ======================= q-point: (-0.33 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.700 ( -5.988 10.945 6.824) 14.220 0.778 ( -3.000 17.744 0.581) 18.005 1.078 ( 0.131 7.079 0.459) 7.095 1.114 ( -0.655 2.622 2.299) 3.548 1.294 ( 1.189 1.186 -1.892) 2.529 1.383 ( -4.106 1.509 -0.686) 4.428 1.476 ( -0.116 3.997 -1.650) 4.325 1.518 ( -4.781 5.026 2.913) 7.523 1.632 ( 2.400 2.563 -3.128) 4.703 1.712 ( 2.196 -5.093 -1.068) 5.648 1.792 ( -3.034 6.901 4.951) 9.019 1.830 ( 2.209 -0.901 0.091) 2.387 1.847 ( -4.522 0.298 -0.455) 4.555 1.932 ( 1.320 -1.125 -2.782) 3.278 2.017 ( 0.193 -4.842 6.239) 7.900 2.119 ( -0.754 -5.294 4.407) 6.929 2.150 ( 0.211 -2.651 0.835) 2.788 2.242 ( -0.646 -5.847 3.405) 6.797 2.301 ( -0.019 -1.623 3.438) 3.802 2.361 ( 0.165 -4.853 2.487) 5.456 2.483 ( -0.396 -0.195 -0.061) 0.446 2.509 ( 3.486 1.648 -2.743) 4.732 2.526 ( -3.075 -1.880 -1.359) 3.852 2.602 ( 1.164 0.149 -3.206) 3.414 2.618 ( 0.245 2.801 2.306) 3.636 2.683 ( 0.413 1.584 -0.481) 1.706 2.710 ( 2.286 -0.497 -0.784) 2.467 2.762 ( 0.639 1.530 -3.565) 3.932 2.822 ( -1.404 2.742 3.543) 4.695 2.892 ( -0.770 -3.192 -2.176) 3.939 2.945 ( -3.257 -0.182 -6.811) 7.552 2.984 ( 0.545 1.934 -1.123) 2.302 3.008 ( 0.878 1.116 3.077) 3.389 3.110 ( 0.227 -5.133 0.789) 5.198 3.176 ( 2.149 2.883 -2.528) 4.395 3.233 ( 2.574 1.188 1.272) 3.107 3.292 ( -1.311 -0.010 -3.816) 4.035 3.402 ( 1.077 0.409 -5.854) 5.966 3.514 ( 0.627 -1.000 -0.662) 1.353 3.580 ( -0.892 0.030 -0.002) 0.892 3.616 ( 0.493 2.325 -0.266) 2.391 3.628 ( 0.164 -1.739 -2.414) 2.979 3.743 ( 2.205 -1.432 0.198) 2.637 3.779 ( 1.838 2.042 -2.794) 3.918 3.932 ( 7.086 -4.141 2.134) 8.480 3.976 ( -1.574 -1.208 1.247) 2.343 4.119 ( -2.217 2.930 2.562) 4.480 4.163 ( 1.248 -0.765 -3.298) 3.608 4.292 ( 0.806 0.874 1.148) 1.653 4.306 ( 1.283 2.040 0.456) 2.453 4.352 ( -0.713 -1.916 -0.034) 2.044 4.397 ( 0.357 0.237 1.863) 1.911 4.541 ( -2.115 -0.067 -2.819) 3.525 4.570 ( -2.950 0.778 0.274) 3.063 4.654 ( -1.592 0.212 -1.690) 2.332 4.741 ( -1.989 -0.469 -4.757) 5.177 4.850 ( 0.153 -0.503 2.408) 2.465 4.913 ( 1.403 0.593 2.088) 2.584 4.971 ( 2.574 -0.872 2.708) 3.836 5.009 ( -0.054 -1.043 -1.059) 1.487 5.091 ( -0.349 -3.453 1.746) 3.885 5.212 ( 0.013 -0.017 1.212) 1.212 5.232 ( -1.195 1.370 -0.007) 1.818 5.417 ( -0.229 -1.317 -0.751) 1.533 5.871 ( 3.134 3.620 0.015) 4.788 5.943 ( 5.357 4.055 -0.890) 6.777 6.138 ( -0.242 1.070 -0.639) 1.270 6.165 ( -1.780 -0.844 0.764) 2.113 6.245 ( -2.676 1.188 1.620) 3.346 6.273 ( 1.780 3.608 -3.384) 5.257 6.647 ( -8.634 -2.237 -4.483) 9.983 6.747 ( -4.969 1.365 -0.582) 5.186 6.990 ( -1.704 -6.730 8.720) 11.146 7.079 ( -0.187 -2.754 0.471) 2.800 7.259 ( -1.650 1.464 7.324) 7.649 7.711 ( -4.729 1.037 -1.007) 4.945 7.842 ( 9.216 -5.917 -2.838) 11.314 8.131 ( 1.788 -5.097 0.161) 5.404 10.596 ( 0.045 2.472 1.996) 3.177 10.794 ( 1.307 -0.285 -4.116) 4.328 11.805 ( -1.542 -0.140 3.533) 3.857 12.111 ( 0.767 2.775 -4.179) 5.075 14.264 ( 1.096 0.805 1.130) 1.768 14.338 ( 1.111 1.757 -0.163) 2.085 14.393 ( -1.452 0.563 -0.716) 1.714 14.500 ( -2.138 -1.995 -2.478) 3.833 15.326 ( 1.162 -1.460 5.012) 5.348 15.507 ( -1.363 1.766 -0.411) 2.268 23.699 ( 0.043 0.080 0.236) 0.253 23.712 ( 0.178 0.078 -0.234) 0.304 25.558 ( -1.376 0.508 -0.255) 1.489 25.591 ( -2.505 -2.063 -1.026) 3.404 25.889 ( -0.081 2.412 2.818) 3.710 26.235 ( 1.589 0.533 -7.801) 7.979 27.248 ( 1.222 -1.778 10.762) 10.976 27.616 ( 2.655 -4.050 -3.101) 5.750 ======================= Grid point 50 (24/47) ======================= q-point: (-0.17 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( 2.336 13.379 9.654) 16.663 0.625 ( 2.718 11.189 14.458) 18.483 0.996 ( 0.216 5.846 -2.834) 6.500 1.102 ( 1.939 4.097 3.890) 5.973 1.229 ( -2.379 10.039 5.719) 11.796 1.289 ( -4.849 13.858 12.223) 19.104 1.358 ( 1.542 -0.433 -3.644) 3.981 1.438 ( 3.653 0.526 -7.460) 8.323 1.668 ( -0.271 -0.056 0.942) 0.982 1.719 ( 1.467 -0.480 -1.398) 2.083 1.754 ( -0.507 -1.089 -1.879) 2.230 1.809 ( -1.075 -0.723 0.822) 1.535 1.841 ( 0.001 2.697 0.238) 2.707 1.976 ( -0.163 -4.118 -2.712) 4.934 2.093 ( -0.919 -4.401 0.978) 4.601 2.179 ( 1.481 -1.724 -2.519) 3.393 2.246 ( 3.258 -3.873 -0.647) 5.103 2.290 ( -2.540 -1.167 3.674) 4.616 2.313 ( 2.730 -1.197 6.791) 7.416 2.403 ( -0.950 2.088 -0.610) 2.374 2.477 ( -5.199 -2.741 0.660) 5.915 2.501 ( -0.995 -0.007 -2.450) 2.644 2.545 ( 1.103 -2.261 1.402) 2.880 2.556 ( 1.056 -1.405 1.889) 2.580 2.628 ( -1.343 0.410 -2.869) 3.194 2.683 ( 3.834 1.153 -2.559) 4.752 2.745 ( 1.560 -1.949 -1.215) 2.777 2.795 ( -0.777 2.633 -2.610) 3.788 2.805 ( 3.292 -0.486 2.874) 4.397 2.853 ( -1.926 -2.290 -1.499) 3.347 2.900 ( -0.770 -1.245 0.261) 1.487 3.022 ( 3.489 -1.332 -0.767) 3.813 3.051 ( 3.378 1.735 5.060) 6.326 3.124 ( -2.450 -0.445 0.628) 2.568 3.168 ( 0.600 3.537 -1.204) 3.784 3.217 ( -3.024 1.956 -1.370) 3.853 3.285 ( 2.774 -2.108 -5.201) 6.261 3.365 ( 0.977 1.721 -8.148) 8.385 3.495 ( -1.983 -0.402 -2.519) 3.231 3.575 ( 0.025 2.791 -0.179) 2.797 3.599 ( -1.998 0.425 -0.709) 2.162 3.609 ( 1.322 1.032 -0.572) 1.772 3.745 ( 0.139 5.006 -3.474) 6.095 3.780 ( 0.163 -1.608 -2.208) 2.736 3.984 ( 0.154 -2.638 1.400) 2.991 4.023 ( -3.756 1.577 1.801) 4.454 4.095 ( 3.105 -3.295 2.981) 5.420 4.203 ( -0.635 -2.466 -1.865) 3.156 4.299 ( 0.889 0.242 0.943) 1.319 4.309 ( -0.503 -0.507 1.880) 2.011 4.364 ( 2.299 0.272 -1.719) 2.883 4.385 ( -2.427 2.663 -1.976) 4.110 4.482 ( -5.404 -2.807 1.271) 6.220 4.532 ( -0.975 -1.032 -0.478) 1.498 4.637 ( 0.735 -0.727 -1.062) 1.482 4.717 ( 2.547 1.006 -4.673) 5.416 4.855 ( -0.147 0.714 3.820) 3.889 4.925 ( -2.165 -0.876 2.553) 3.460 4.999 ( -0.096 -0.618 0.452) 0.772 5.039 ( 1.271 0.549 -0.091) 1.388 5.127 ( 1.113 -0.022 0.460) 1.204 5.146 ( -1.338 2.177 -0.920) 2.716 5.296 ( 0.186 -5.936 6.052) 8.479 5.449 ( 1.600 -3.888 -1.069) 4.339 5.853 ( 0.736 5.259 0.553) 5.339 5.971 ( 2.993 7.271 -7.151) 10.628 6.125 ( 0.275 1.915 0.458) 1.988 6.148 ( -1.593 -0.622 -0.232) 1.726 6.190 ( -2.951 0.407 0.992) 3.139 6.240 ( 1.424 4.444 -3.004) 5.550 6.502 ( -3.403 0.268 1.864) 3.889 6.643 ( -2.434 1.238 -2.817) 3.924 7.071 ( -3.476 -8.171 7.360) 11.533 7.126 ( 0.561 -3.239 1.164) 3.488 7.247 ( -1.146 1.804 6.762) 7.092 7.587 ( -2.647 4.039 -5.818) 7.561 8.159 ( 7.484 -13.298 3.160) 15.583 8.200 ( 1.049 -6.078 0.699) 6.207 10.577 ( -0.519 1.628 2.780) 3.263 10.796 ( 0.761 -0.193 -4.331) 4.402 11.812 ( 0.376 0.072 4.095) 4.113 12.064 ( -0.173 2.275 -4.854) 5.364 14.283 ( 1.280 0.972 1.426) 2.149 14.313 ( -0.761 2.116 -0.613) 2.331 14.381 ( -0.985 0.370 -0.979) 1.437 14.407 ( -4.086 2.165 -3.408) 5.744 15.399 ( -2.123 -1.146 4.581) 5.178 15.506 ( 6.397 -1.257 1.162) 6.623 23.700 ( -0.044 0.037 0.239) 0.246 23.713 ( 0.058 0.097 -0.207) 0.236 25.543 ( -0.107 -0.190 -0.067) 0.228 25.563 ( -0.953 -0.201 -0.652) 1.172 25.874 ( -0.194 2.250 3.335) 4.028 26.117 ( -3.037 7.882 -10.911) 13.798 27.462 ( 4.794 -12.746 12.376) 18.401 27.688 ( 0.638 -4.404 -1.871) 4.828 ======================= Grid point 53 (25/47) ======================= q-point: ( 0.33 -0.67 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( 1.538 -0.000 0.405) 1.591 1.104 ( 4.072 -0.000 -0.523) 4.106 1.178 ( 1.761 -0.000 5.571) 5.843 1.221 ( 1.590 -0.000 3.975) 4.282 1.347 ( 1.006 -0.000 0.846) 1.314 1.403 ( 0.728 -0.000 -4.059) 4.124 1.478 ( -1.005 0.000 -3.076) 3.236 1.485 ( 4.080 -0.000 -5.727) 7.032 1.660 ( -5.171 0.000 4.272) 6.707 1.664 ( -0.654 0.000 -2.215) 2.309 1.731 ( 8.715 -0.000 -7.408) 11.438 1.757 ( 1.842 -0.000 1.451) 2.344 1.791 ( -1.603 0.000 4.870) 5.127 1.951 ( -6.948 0.000 -2.337) 7.331 2.051 ( 0.152 -0.000 2.947) 2.951 2.058 ( -9.030 0.000 4.012) 9.881 2.114 ( -3.729 0.000 4.373) 5.747 2.266 ( -4.402 0.000 0.533) 4.434 2.318 ( -2.129 0.000 -1.206) 2.447 2.340 ( 2.237 -0.000 -1.956) 2.972 2.424 ( 4.588 -0.000 4.229) 6.239 2.453 ( -2.629 0.000 -2.978) 3.972 2.577 ( -0.404 0.000 -0.652) 0.768 2.609 ( 4.006 -0.000 2.836) 4.909 2.640 ( -1.879 0.000 1.080) 2.168 2.681 ( 0.761 -0.000 0.199) 0.787 2.763 ( -2.018 0.000 -5.868) 6.205 2.826 ( 2.907 -0.000 1.020) 3.081 2.910 ( -4.171 0.000 -1.787) 4.537 2.915 ( -3.289 0.000 7.663) 8.339 2.970 ( 6.743 -0.000 -4.297) 7.996 3.009 ( -4.201 0.000 0.679) 4.256 3.065 ( -1.618 0.000 -4.138) 4.444 3.121 ( 2.854 -0.000 2.930) 4.090 3.170 ( -3.737 0.000 -5.358) 6.533 3.173 ( 3.199 -0.000 -1.257) 3.437 3.238 ( -0.566 0.000 -0.733) 0.926 3.382 ( 0.421 -0.000 -3.894) 3.916 3.419 ( 4.246 -0.000 2.553) 4.954 3.541 ( 2.020 -0.000 2.840) 3.485 3.573 ( 0.587 -0.000 -1.579) 1.685 3.624 ( 4.376 -0.000 3.750) 5.763 3.627 ( 1.183 -0.000 -0.299) 1.220 3.701 ( 4.627 -0.000 0.471) 4.651 3.794 ( 2.196 -0.000 -4.007) 4.569 4.002 ( -1.736 0.000 0.024) 1.736 4.174 ( -0.793 0.000 -7.105) 7.149 4.247 ( -3.058 0.000 2.662) 4.055 4.251 ( 3.276 -0.000 1.923) 3.799 4.326 ( 0.908 -0.000 -0.947) 1.312 4.373 ( -0.816 0.000 0.035) 0.817 4.397 ( -3.014 0.000 2.118) 3.683 4.610 ( -0.226 0.000 -2.958) 2.967 4.655 ( -2.867 0.000 4.669) 5.479 4.672 ( -1.272 0.000 -1.343) 1.850 4.779 ( -2.465 0.000 -3.338) 4.150 4.815 ( 1.993 -0.000 3.585) 4.102 4.856 ( 6.034 -0.000 2.218) 6.428 4.923 ( -1.556 0.000 -0.374) 1.600 5.000 ( 0.233 -0.000 -4.577) 4.583 5.023 ( -2.276 0.000 2.388) 3.299 5.169 ( 1.130 -0.000 1.213) 1.658 5.349 ( -2.203 0.000 -5.637) 6.052 5.386 ( -0.317 0.000 2.004) 2.029 5.864 ( 4.780 -0.000 0.654) 4.824 5.931 ( 3.602 -0.000 0.887) 3.709 6.157 ( -1.726 0.000 1.430) 2.242 6.173 ( -0.015 0.000 -2.565) 2.565 6.320 ( -1.706 0.000 3.507) 3.900 6.331 ( 1.803 -0.000 -5.458) 5.748 6.713 ( -3.956 0.000 2.139) 4.497 6.790 ( 0.465 -0.000 3.909) 3.937 6.910 ( -2.581 0.000 0.145) 2.585 7.119 ( -6.928 0.000 2.453) 7.349 7.265 ( -0.334 0.000 7.594) 7.602 7.644 ( 4.491 -0.000 -6.055) 7.539 7.821 ( -8.193 0.000 1.219) 8.283 8.001 ( 2.227 -0.000 -2.800) 3.578 10.634 ( 0.746 -0.000 2.497) 2.606 10.777 ( 1.816 -0.000 -4.388) 4.749 11.822 ( -2.530 0.000 2.679) 3.685 12.165 ( 2.175 -0.000 -4.139) 4.675 14.273 ( 0.184 -0.000 0.552) 0.582 14.349 ( 1.306 -0.000 -0.090) 1.309 14.433 ( 1.926 -0.000 -0.208) 1.938 14.447 ( -1.311 0.000 0.641) 1.460 15.277 ( -0.072 0.000 4.301) 4.302 15.557 ( -1.352 0.000 -2.550) 2.886 23.699 ( 0.045 -0.000 0.261) 0.265 23.711 ( 0.247 -0.000 -0.290) 0.381 25.597 ( -0.801 0.000 -2.975) 3.081 25.609 ( -2.610 0.000 1.339) 2.934 25.942 ( 0.222 -0.000 3.584) 3.591 26.128 ( 4.491 -0.000 -1.308) 4.678 27.267 ( -4.727 0.000 4.411) 6.465 27.530 ( 0.797 -0.000 -5.088) 5.150 ======================= Grid point 55 (26/47) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.936 ( -1.327 8.382 4.526) 9.618 1.108 ( -2.279 5.419 0.534) 5.903 1.162 ( 1.881 1.992 0.734) 2.836 1.269 ( 0.706 5.704 4.175) 7.104 1.321 ( -2.816 -0.338 -2.220) 3.602 1.356 ( 2.242 5.834 -2.872) 6.878 1.490 ( 3.694 -5.002 -1.277) 6.348 1.537 ( 0.706 1.023 -0.044) 1.244 1.639 ( -2.314 2.057 -3.228) 4.473 1.703 ( 2.235 -5.386 4.497) 7.364 1.754 ( 1.036 -2.131 1.693) 2.912 1.813 ( 3.991 3.244 -4.446) 6.799 1.831 ( -1.570 -6.710 1.818) 7.127 1.874 ( 1.239 -0.183 -0.608) 1.392 1.995 ( -3.787 -2.311 5.027) 6.704 2.062 ( -2.277 -1.726 4.266) 5.134 2.166 ( 2.610 -6.255 5.488) 8.721 2.199 ( -1.777 1.391 0.896) 2.428 2.223 ( -4.432 5.750 4.779) 8.691 2.351 ( 1.172 2.397 -1.553) 3.088 2.406 ( -1.511 -2.097 -1.400) 2.940 2.530 ( -3.594 0.779 -1.490) 3.967 2.547 ( 5.797 0.580 -2.079) 6.186 2.597 ( -1.358 2.789 0.446) 3.134 2.665 ( -0.219 -2.107 0.147) 2.124 2.688 ( -1.976 -1.592 -5.599) 6.147 2.742 ( 4.386 3.548 3.003) 6.391 2.803 ( -2.781 2.016 -1.701) 3.832 2.838 ( -1.937 -0.256 -4.334) 4.754 2.887 ( -3.129 -3.288 1.665) 4.835 2.921 ( -2.786 2.271 2.205) 4.217 2.983 ( -3.153 -1.681 1.591) 3.912 3.053 ( 1.182 1.432 -2.245) 2.914 3.063 ( 1.241 3.703 -2.321) 4.543 3.190 ( 2.321 -1.114 0.581) 2.639 3.227 ( 0.144 -2.176 -1.103) 2.444 3.304 ( 1.791 -4.832 -0.743) 5.206 3.371 ( 0.739 1.267 -2.907) 3.256 3.484 ( 0.079 0.933 2.180) 2.373 3.560 ( 0.939 -3.678 -1.226) 3.989 3.587 ( 1.639 -0.165 -1.533) 2.250 3.658 ( 2.293 1.157 0.975) 2.747 3.703 ( 0.921 -0.543 1.732) 2.036 3.825 ( 4.012 1.162 -4.825) 6.382 3.865 ( 9.228 -1.392 1.107) 9.398 3.954 ( -2.931 -0.582 -0.091) 2.990 4.132 ( 1.829 -0.785 -9.636) 9.839 4.203 ( -3.798 3.254 5.114) 7.153 4.292 ( -5.206 -2.352 0.499) 5.734 4.311 ( 2.221 -0.091 1.201) 2.527 4.352 ( -0.112 1.495 0.089) 1.501 4.408 ( 2.790 0.318 1.550) 3.208 4.587 ( -1.710 3.276 -1.835) 4.126 4.600 ( -3.297 1.521 0.542) 3.671 4.647 ( -1.916 -0.843 -1.776) 2.745 4.685 ( -3.144 -3.535 -5.541) 7.286 4.851 ( 0.415 -0.014 4.982) 4.999 4.922 ( 0.729 0.625 0.213) 0.984 4.951 ( 2.825 -1.160 -0.037) 3.054 4.998 ( 0.549 0.255 1.362) 1.490 5.024 ( -0.057 -1.883 2.830) 3.400 5.210 ( 2.401 0.311 1.874) 3.062 5.285 ( -0.679 1.977 -4.436) 4.904 5.401 ( -0.066 -0.619 0.862) 1.063 5.934 ( 3.823 1.735 -0.320) 4.210 5.989 ( 2.855 0.706 0.086) 2.942 6.136 ( -1.896 -0.805 1.876) 2.786 6.163 ( 0.592 0.381 -1.964) 2.086 6.280 ( -3.576 1.238 3.489) 5.147 6.337 ( 2.588 1.571 -3.819) 4.873 6.610 ( -7.205 -0.864 -1.996) 7.526 6.770 ( -4.061 0.489 0.722) 4.153 6.902 ( -0.532 -1.637 3.593) 3.984 7.031 ( -2.885 -1.183 0.137) 3.121 7.287 ( -0.938 0.829 7.742) 7.842 7.703 ( 1.938 -3.456 -8.376) 9.265 7.731 ( -1.585 -0.267 5.238) 5.479 8.039 ( 1.471 -2.402 -2.111) 3.520 10.646 ( 0.273 1.371 1.531) 2.074 10.791 ( 1.748 -0.025 -4.242) 4.588 11.803 ( -1.198 -0.010 4.006) 4.182 12.163 ( 0.845 1.415 -4.867) 5.138 14.280 ( 0.584 0.468 1.396) 1.584 14.367 ( 1.459 0.610 -0.490) 1.656 14.412 ( -1.734 0.991 -0.353) 2.028 14.459 ( -0.342 -1.450 -1.286) 1.968 15.303 ( 0.133 -0.522 5.806) 5.831 15.529 ( -0.453 0.344 -1.729) 1.820 23.701 ( 0.026 0.035 0.251) 0.255 23.714 ( 0.232 0.041 -0.279) 0.365 25.567 ( -2.086 0.265 0.487) 2.158 25.570 ( -0.815 -0.249 -1.842) 2.029 25.946 ( -0.126 2.005 3.338) 3.896 26.197 ( 2.431 -2.166 -3.910) 5.088 27.231 ( -1.804 -0.129 6.394) 6.645 27.543 ( 1.665 -1.883 -4.214) 4.907 ======================= Grid point 56 (27/47) ======================= q-point: (-0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.820 ( 0.949 10.960 7.410) 13.264 0.988 ( 3.310 15.164 -0.153) 15.522 1.174 ( 2.655 5.729 2.366) 6.742 1.181 ( -1.304 5.603 3.144) 6.556 1.305 ( -3.419 -0.077 -3.952) 5.226 1.359 ( 3.733 2.663 -0.166) 4.589 1.428 ( -3.358 1.212 -2.487) 4.350 1.538 ( 2.012 0.969 -3.387) 4.057 1.671 ( -1.342 -0.624 -4.767) 4.992 1.721 ( 2.628 -2.279 -1.507) 3.791 1.802 ( 3.005 2.983 2.679) 5.011 1.869 ( -1.623 1.508 7.952) 8.255 1.900 ( -3.556 -0.460 1.064) 3.740 1.930 ( 0.231 0.903 7.262) 7.321 1.980 ( 2.602 -4.551 -0.734) 5.293 2.055 ( -1.471 -1.618 5.521) 5.938 2.139 ( -0.722 -0.179 6.117) 6.162 2.218 ( 2.167 -2.916 4.872) 6.078 2.312 ( 2.487 -2.237 2.991) 4.487 2.353 ( 0.677 -2.632 3.448) 4.390 2.407 ( -3.958 -1.405 -2.287) 4.782 2.467 ( -0.266 -2.526 -1.435) 2.917 2.562 ( -0.372 0.476 1.014) 1.181 2.584 ( 1.054 0.033 -3.963) 4.101 2.611 ( -3.289 2.161 -6.951) 7.988 2.676 ( -1.079 -4.473 -4.671) 6.557 2.702 ( -0.492 0.175 -1.794) 1.868 2.780 ( 0.251 -0.843 -3.416) 3.527 2.824 ( -0.114 1.696 0.377) 1.741 2.866 ( 0.007 1.612 -3.202) 3.585 2.906 ( 1.118 0.145 0.884) 1.433 2.988 ( -0.107 -0.216 1.935) 1.950 3.055 ( 0.010 -1.183 4.364) 4.522 3.106 ( 4.750 1.038 1.513) 5.092 3.211 ( -0.608 -3.927 -3.037) 5.002 3.252 ( 1.551 1.400 -1.257) 2.439 3.317 ( 0.682 5.199 -1.785) 5.539 3.373 ( -0.306 -2.198 -5.636) 6.057 3.462 ( -1.630 -1.337 2.597) 3.345 3.581 ( -1.729 -1.949 -2.753) 3.791 3.625 ( 2.828 1.458 -0.672) 3.252 3.665 ( 1.018 2.840 0.930) 3.157 3.717 ( -1.473 -2.124 0.425) 2.620 3.840 ( 1.850 2.607 -4.868) 5.824 3.927 ( -1.493 -1.473 0.809) 2.248 4.009 ( 2.845 -3.651 0.394) 4.645 4.079 ( -6.016 2.665 0.224) 6.583 4.153 ( 0.860 -1.693 -3.059) 3.600 4.254 ( -1.682 -3.081 0.180) 3.514 4.327 ( -0.078 1.644 0.659) 1.773 4.366 ( 2.364 -0.276 -0.006) 2.380 4.434 ( -0.681 1.503 -1.827) 2.462 4.486 ( -2.484 1.832 1.418) 3.397 4.541 ( -0.456 1.742 -1.718) 2.489 4.619 ( -1.186 -0.838 -0.844) 1.680 4.709 ( 2.531 -1.681 -3.552) 4.674 4.866 ( -0.787 -0.135 2.316) 2.450 4.905 ( -2.300 -0.474 0.872) 2.505 5.004 ( 1.740 0.577 1.646) 2.464 5.024 ( 0.371 -1.988 1.746) 2.672 5.085 ( 2.708 -1.518 3.782) 4.893 5.194 ( -2.150 1.520 -1.352) 2.960 5.280 ( 1.706 2.812 1.815) 3.757 5.403 ( 0.989 -0.922 -1.920) 2.348 5.945 ( 0.222 2.871 0.694) 2.962 6.021 ( 1.473 -0.470 -2.879) 3.268 6.125 ( -1.620 -1.156 0.690) 2.106 6.174 ( 1.781 1.670 -0.063) 2.442 6.211 ( -3.216 1.329 2.441) 4.250 6.346 ( 2.747 3.642 -4.793) 6.616 6.515 ( -1.081 0.767 1.850) 2.276 6.672 ( -3.674 1.011 -3.375) 5.090 6.942 ( -0.873 -3.362 5.393) 6.415 7.044 ( 0.212 -3.601 0.300) 3.620 7.285 ( -1.582 1.465 7.657) 7.955 7.647 ( -2.011 1.793 -4.419) 5.176 7.883 ( 5.165 -9.968 2.664) 11.539 8.079 ( -0.201 -4.307 -2.256) 4.866 10.627 ( -0.716 2.136 1.262) 2.582 10.796 ( 1.110 0.228 -4.195) 4.345 11.816 ( 0.297 0.247 5.084) 5.099 12.122 ( -0.181 2.290 -5.795) 6.234 14.294 ( 0.161 0.191 2.173) 2.188 14.360 ( -2.202 1.354 -0.971) 2.762 14.387 ( 1.871 0.652 -0.189) 1.990 14.438 ( -1.188 0.548 -3.010) 3.282 15.349 ( -0.107 -1.979 6.494) 6.790 15.518 ( 1.165 0.876 -0.876) 1.700 23.701 ( -0.092 0.045 0.237) 0.259 23.715 ( 0.084 0.089 -0.248) 0.277 25.543 ( -0.334 0.070 0.001) 0.341 25.565 ( 1.075 0.259 -1.247) 1.667 25.930 ( -0.602 2.342 4.031) 4.700 26.195 ( -1.551 0.151 -7.572) 7.731 27.280 ( 0.673 -4.081 9.165) 10.055 27.585 ( 0.989 -3.916 -3.614) 5.420 ======================= Grid point 57 (28/47) ======================= q-point: (-0.17 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.839 ( 8.675 7.411 5.530) 12.679 0.933 ( 8.917 14.543 4.686) 17.691 1.047 ( -2.799 7.753 -1.583) 8.394 1.195 ( 0.259 3.098 3.414) 4.617 1.201 ( 0.407 2.613 -4.774) 5.458 1.368 ( 0.590 2.085 -4.954) 5.408 1.439 ( -1.400 3.541 4.264) 5.716 1.516 ( 4.933 1.070 -3.440) 6.109 1.642 ( -1.010 -4.755 -5.905) 7.649 1.737 ( -2.514 1.023 1.019) 2.899 1.807 ( -0.084 9.629 12.851) 16.059 1.823 ( -3.807 -2.042 -1.652) 4.625 1.837 ( 3.814 6.086 3.673) 8.067 1.980 ( 5.253 -1.789 2.950) 6.285 2.034 ( -0.406 -0.590 0.062) 0.719 2.151 ( -0.207 -8.854 2.922) 9.326 2.178 ( -1.593 -3.824 -0.444) 4.166 2.281 ( -0.303 -1.609 1.218) 2.041 2.314 ( -4.156 -2.063 2.497) 5.269 2.378 ( -0.825 -1.028 0.849) 1.568 2.414 ( 0.613 -3.316 2.577) 4.244 2.499 ( -1.857 -0.168 -4.006) 4.419 2.530 ( 1.759 0.029 -0.296) 1.784 2.577 ( 1.241 0.719 0.718) 1.604 2.605 ( 1.100 -3.225 -0.021) 3.408 2.693 ( -1.957 -1.292 2.019) 3.094 2.733 ( 1.424 -2.878 -1.325) 3.474 2.765 ( 0.873 0.476 -5.513) 5.602 2.832 ( 0.479 -1.244 2.623) 2.942 2.852 ( 3.979 0.967 -6.431) 7.624 2.903 ( -0.375 1.937 -0.681) 2.087 2.989 ( -1.604 -3.147 0.545) 3.574 3.115 ( 2.570 -2.167 2.663) 4.289 3.140 ( -1.699 1.208 0.520) 2.148 3.184 ( -4.232 2.975 -1.965) 5.534 3.206 ( -0.938 5.965 -2.673) 6.604 3.289 ( 2.746 -2.945 -3.818) 5.549 3.371 ( 2.179 0.210 -5.317) 5.750 3.478 ( 0.691 0.928 0.350) 1.208 3.532 ( -2.835 -0.338 -2.990) 4.134 3.606 ( -0.325 3.566 -0.937) 3.701 3.671 ( 0.276 1.287 1.016) 1.662 3.695 ( -1.902 0.121 -0.607) 2.000 3.795 ( -1.036 1.841 -2.866) 3.560 3.886 ( -6.237 -3.204 2.429) 7.421 3.992 ( -1.921 -0.080 0.826) 2.093 4.100 ( 1.373 -4.359 0.953) 4.668 4.168 ( 0.991 -1.240 -1.049) 1.903 4.304 ( -0.217 1.574 -0.504) 1.667 4.305 ( 1.617 -2.242 0.834) 2.887 4.338 ( -1.883 0.563 -0.557) 2.043 4.437 ( -0.436 1.125 1.885) 2.238 4.469 ( 5.350 2.332 -0.076) 5.836 4.523 ( -0.358 0.300 -0.929) 1.039 4.621 ( 0.154 -1.549 -1.396) 2.091 4.753 ( 2.205 -0.443 -2.948) 3.708 4.849 ( -3.541 -0.711 0.746) 3.688 4.877 ( -0.927 -1.162 2.334) 2.767 4.991 ( -2.942 1.453 1.672) 3.683 5.049 ( 0.326 0.561 -0.199) 0.679 5.145 ( -0.172 0.455 -0.459) 0.669 5.174 ( 2.703 -0.440 1.386) 3.069 5.281 ( 0.741 -1.669 1.680) 2.482 5.451 ( 2.468 -1.335 -1.207) 3.054 5.900 ( -1.311 3.156 0.417) 3.443 5.944 ( -6.969 4.190 -1.868) 8.344 6.122 ( 0.807 -1.732 -0.282) 1.931 6.164 ( 1.345 1.764 1.079) 2.467 6.220 ( 2.884 1.142 -0.649) 3.169 6.312 ( 2.118 4.419 -2.677) 5.584 6.574 ( 4.279 1.217 2.603) 5.155 6.637 ( 3.268 0.572 -1.278) 3.555 6.986 ( -1.878 -4.243 4.540) 6.491 7.098 ( 0.310 -3.795 1.447) 4.074 7.277 ( -1.547 1.061 8.120) 8.333 7.573 ( -0.755 2.511 -4.473) 5.185 8.039 ( -2.566 -7.179 -1.884) 7.853 8.146 ( 0.667 -8.872 0.260) 8.900 10.594 ( -1.159 1.553 2.322) 3.024 10.789 ( 0.666 0.325 -4.248) 4.312 11.850 ( 0.975 0.199 5.152) 5.247 12.072 ( 0.938 1.772 -5.941) 6.270 14.286 ( -2.117 0.440 2.073) 2.995 14.306 ( -0.961 1.273 -0.893) 1.828 14.395 ( 1.621 2.963 -1.787) 3.821 14.425 ( 1.697 0.239 -0.090) 1.716 15.356 ( -3.164 0.143 3.214) 4.512 15.569 ( 2.876 -2.509 -0.153) 3.819 23.699 ( -0.172 0.003 0.230) 0.287 23.713 ( -0.052 0.103 -0.223) 0.251 25.560 ( 2.116 -0.408 -0.578) 2.231 25.588 ( 2.519 0.809 -0.853) 2.780 25.910 ( -1.041 2.259 4.406) 5.060 26.094 ( -1.961 3.568 -6.131) 7.360 27.393 ( -2.066 -8.163 7.869) 11.525 27.618 ( -0.892 -4.087 -3.709) 5.591 ======================= Grid point 61 (29/47) ======================= q-point: (-0.50 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.984 ( -1.158 -0.000 4.145) 4.303 1.137 ( 1.101 -0.000 4.434) 4.569 1.191 ( 1.322 -0.000 1.953) 2.358 1.267 ( -0.093 -0.000 -7.427) 7.427 1.342 ( 0.936 -0.000 2.657) 2.817 1.441 ( 1.327 -0.000 3.853) 4.075 1.495 ( -0.293 -0.000 -3.557) 3.569 1.577 ( 4.251 -0.000 -2.632) 5.000 1.625 ( -5.505 0.000 1.955) 5.842 1.650 ( 3.314 -0.000 -4.487) 5.578 1.758 ( -1.683 -0.000 4.510) 4.814 1.797 ( -0.675 -0.000 4.671) 4.719 1.912 ( -6.668 -0.000 2.716) 7.200 1.916 ( 2.799 -0.000 0.128) 2.802 1.945 ( 8.239 -0.000 4.201) 9.248 2.014 ( -2.169 -0.000 4.683) 5.161 2.231 ( 3.847 0.000 4.937) 6.259 2.235 ( 2.193 -0.000 3.386) 4.034 2.247 ( 2.971 -0.000 0.537) 3.019 2.362 ( -0.070 -0.000 -0.007) 0.071 2.401 ( 0.350 -0.000 0.249) 0.430 2.461 ( -2.316 -0.000 -2.015) 3.070 2.509 ( -8.565 -0.000 -4.436) 9.646 2.560 ( -4.226 -0.000 -4.116) 5.899 2.642 ( 0.423 -0.000 -0.618) 0.749 2.666 ( 4.635 -0.000 -7.612) 8.912 2.715 ( -4.136 -0.000 -0.176) 4.139 2.782 ( 0.229 -0.000 -3.453) 3.461 2.820 ( -2.159 -0.000 1.041) 2.396 2.843 ( -0.439 -0.000 -3.000) 3.032 2.932 ( -0.667 -0.000 1.873) 1.989 2.961 ( 3.253 0.000 6.007) 6.831 3.110 ( 4.150 -0.000 -0.128) 4.152 3.151 ( -4.823 -0.000 0.410) 4.840 3.166 ( 4.860 0.000 1.333) 5.039 3.196 ( 0.225 -0.000 1.540) 1.557 3.274 ( 0.693 -0.000 -1.423) 1.582 3.398 ( 0.747 -0.000 -3.358) 3.440 3.509 ( -1.786 -0.000 2.366) 2.964 3.512 ( -0.654 0.000 -2.399) 2.487 3.641 ( 3.732 -0.000 -1.011) 3.866 3.695 ( -2.010 -0.000 0.512) 2.074 3.704 ( 1.078 -0.000 1.757) 2.062 3.871 ( 2.238 -0.000 -5.699) 6.122 3.927 ( 0.370 -0.000 0.538) 0.653 3.949 ( -0.011 0.000 -2.169) 2.169 4.128 ( 0.472 -0.000 -2.536) 2.579 4.128 ( -7.008 -0.000 -3.208) 7.708 4.202 ( -0.186 -0.000 -0.057) 0.195 4.352 ( 1.600 -0.000 -0.975) 1.874 4.363 ( 0.075 -0.000 1.670) 1.671 4.452 ( 0.997 -0.000 -1.035) 1.437 4.509 ( -4.811 -0.000 4.280) 6.439 4.569 ( -2.128 -0.000 -0.939) 2.326 4.618 ( 1.623 -0.000 -4.576) 4.855 4.671 ( 2.349 -0.000 -0.739) 2.463 4.860 ( -0.773 -0.000 1.865) 2.019 4.907 ( -2.456 -0.000 -1.002) 2.653 4.969 ( 0.798 -0.000 1.096) 1.356 5.051 ( 2.493 -0.000 7.090) 7.516 5.052 ( 2.438 0.000 0.353) 2.463 5.209 ( -2.158 -0.000 -0.327) 2.182 5.355 ( 6.462 -0.000 -1.079) 6.552 5.368 ( -3.203 0.000 -0.896) 3.326 5.995 ( -0.681 -1.523 -1.217) 2.065 5.995 ( 0.980 1.523 -1.328) 2.246 6.105 ( -2.054 -0.000 1.763) 2.707 6.192 ( 2.850 -0.000 -0.732) 2.943 6.232 ( -3.731 -0.000 3.772) 5.305 6.387 ( 3.242 -0.000 -3.776) 4.977 6.527 ( -0.116 -0.000 1.753) 1.757 6.683 ( -4.225 -0.000 -3.503) 5.488 6.908 ( 0.329 -0.000 2.934) 2.952 6.994 ( -0.468 -0.000 0.092) 0.477 7.305 ( -1.810 -0.000 7.463) 7.680 7.680 ( 0.902 -0.000 -8.097) 8.147 7.747 ( 1.464 0.000 7.020) 7.171 8.028 ( 0.307 -0.000 -3.192) 3.207 10.654 ( -0.918 -0.000 0.918) 1.298 10.800 ( 1.333 -0.000 -4.055) 4.269 11.819 ( 0.331 -0.000 5.554) 5.564 12.150 ( -0.268 -0.000 -6.231) 6.237 14.296 ( -0.115 -0.000 2.151) 2.155 14.370 ( -1.634 -0.000 -1.013) 1.923 14.403 ( 1.044 -0.000 -0.492) 1.154 14.442 ( -0.015 -0.000 -1.715) 1.716 15.326 ( -0.297 -0.000 6.452) 6.459 15.528 ( 0.779 -0.000 -1.584) 1.766 23.701 ( -0.111 -0.000 0.238) 0.263 23.716 ( 0.092 -0.000 -0.268) 0.283 25.544 ( -0.640 -0.000 0.075) 0.644 25.569 ( 1.706 -0.000 -1.452) 2.240 25.961 ( -1.282 -0.000 3.905) 4.110 26.185 ( -0.299 -0.000 -4.873) 4.883 27.239 ( -0.562 -0.000 6.771) 6.794 27.537 ( 1.154 -0.000 -4.197) 4.353 ======================= Grid point 63 (30/47) ======================= q-point: (-0.33 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.977 ( 1.972 4.695 4.043) 6.502 1.175 ( 3.222 1.975 1.671) 4.132 1.201 ( -1.032 6.454 -0.767) 6.581 1.249 ( -0.175 1.052 -0.887) 1.387 1.326 ( 0.438 3.613 3.753) 5.228 1.420 ( 1.167 3.418 0.873) 3.716 1.444 ( 0.628 4.761 -0.628) 4.843 1.565 ( 1.134 -0.468 -6.578) 6.692 1.603 ( -2.432 -0.031 -3.617) 4.359 1.738 ( -5.912 -3.296 1.739) 6.988 1.754 ( 1.533 -2.301 0.821) 2.884 1.837 ( 2.843 -1.355 1.795) 3.625 1.859 ( -1.633 -3.996 0.340) 4.330 1.914 ( 2.212 -2.078 5.125) 5.956 2.041 ( 0.847 -2.696 1.858) 3.382 2.094 ( 1.762 0.596 4.892) 5.233 2.206 ( -4.616 1.607 7.198) 8.700 2.263 ( -2.380 -1.092 -3.523) 4.390 2.282 ( -2.057 5.491 2.525) 6.384 2.335 ( -0.675 0.681 4.036) 4.148 2.376 ( 2.000 0.756 0.335) 2.164 2.425 ( 1.556 -6.031 -1.513) 6.410 2.521 ( 2.152 -0.005 -2.071) 2.987 2.539 ( 2.983 -2.858 -3.468) 5.394 2.624 ( 0.311 2.420 -0.740) 2.550 2.669 ( 1.459 2.438 -5.312) 6.025 2.710 ( 2.703 -0.341 2.071) 3.422 2.782 ( -0.047 -0.361 0.057) 0.368 2.811 ( -0.908 -0.137 -1.370) 1.649 2.847 ( 1.269 -3.085 -1.949) 3.864 2.932 ( 0.175 0.248 0.275) 0.409 3.034 ( 2.216 1.103 2.454) 3.486 3.047 ( -2.622 1.991 -1.695) 3.703 3.145 ( 1.186 -0.995 0.026) 1.549 3.199 ( -0.510 -1.185 -2.044) 2.417 3.257 ( -1.880 1.561 0.819) 2.577 3.320 ( 2.440 -3.915 -1.297) 4.792 3.353 ( -0.614 3.823 -4.322) 5.803 3.473 ( -0.097 -0.857 1.564) 1.786 3.503 ( -2.200 -1.364 -0.182) 2.595 3.646 ( -2.570 -0.548 0.006) 2.628 3.680 ( -0.119 0.150 1.025) 1.042 3.719 ( 1.115 1.500 1.787) 2.586 3.808 ( -6.761 1.035 -2.224) 7.192 3.877 ( -1.395 1.273 -3.170) 3.690 3.959 ( -1.296 -3.226 -0.696) 3.546 4.041 ( -0.359 -0.027 -4.729) 4.742 4.135 ( 0.368 -1.355 1.856) 2.327 4.247 ( 3.655 -1.776 -1.785) 4.438 4.339 ( -0.953 0.326 -1.349) 1.683 4.365 ( 0.036 1.950 2.372) 3.071 4.466 ( -2.060 0.385 2.071) 2.946 4.501 ( 4.600 0.517 1.755) 4.951 4.526 ( -1.765 0.080 -1.918) 2.608 4.633 ( 2.246 2.313 -1.982) 3.784 4.720 ( 1.999 -2.338 -0.692) 3.153 4.832 ( -3.068 -0.580 0.550) 3.170 4.856 ( -2.646 -0.352 -0.248) 2.681 5.012 ( 0.616 -1.004 0.146) 1.187 5.063 ( 0.681 2.530 2.188) 3.414 5.121 ( 1.077 -1.912 2.675) 3.460 5.168 ( -1.498 0.096 -0.461) 1.571 5.300 ( -1.110 1.219 -1.722) 2.384 5.451 ( 4.017 0.682 -0.069) 4.075 5.941 ( -2.475 0.706 -0.376) 2.601 5.985 ( -4.206 0.356 -0.190) 4.225 6.086 ( -0.148 -1.050 0.370) 1.123 6.206 ( 0.259 1.334 1.954) 2.380 6.240 ( 2.554 0.463 -0.278) 2.611 6.393 ( 1.187 2.002 -3.704) 4.374 6.609 ( 2.851 1.596 0.205) 3.274 6.640 ( 5.269 -0.539 1.809) 5.597 6.928 ( -0.253 -0.852 2.873) 3.008 7.015 ( 0.764 -2.782 0.029) 2.885 7.294 ( -2.708 0.468 7.576) 8.059 7.630 ( -0.690 2.313 -6.238) 6.689 7.862 ( 2.708 -6.242 3.926) 7.856 8.024 ( -0.086 -2.302 -3.575) 4.253 10.626 ( -1.894 0.895 1.110) 2.371 10.799 ( 0.822 0.390 -3.770) 3.878 11.856 ( 0.745 0.237 5.995) 6.046 12.107 ( -0.231 0.970 -6.868) 6.940 14.295 ( -0.916 0.303 2.181) 2.385 14.329 ( -1.747 0.565 -1.230) 2.210 14.423 ( 1.259 0.078 0.113) 1.267 14.439 ( 0.907 0.679 -1.469) 1.855 15.348 ( -1.092 -0.415 5.725) 5.843 15.539 ( 1.210 -0.464 -2.006) 2.388 23.699 ( -0.224 0.006 0.218) 0.313 23.715 ( -0.069 0.045 -0.244) 0.257 25.550 ( 1.202 -0.265 -0.291) 1.265 25.611 ( 3.782 0.756 -1.423) 4.111 25.947 ( -1.738 0.861 5.019) 5.381 26.132 ( -2.675 0.390 -4.895) 5.592 27.273 ( -0.719 -2.489 6.229) 6.746 27.546 ( 0.789 -1.811 -4.421) 4.842 ======================= Grid point 64 (31/47) ======================= q-point: (-0.17 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.952 ( -3.098 3.788 -0.331) 4.904 1.034 ( -4.996 1.956 1.333) 5.528 1.217 ( 0.369 3.855 -2.082) 4.397 1.264 ( 7.239 2.852 -3.857) 8.684 1.301 ( -3.012 0.670 5.241) 6.082 1.341 ( 3.502 10.513 -3.574) 11.643 1.465 ( -4.008 5.264 5.060) 8.329 1.551 ( -0.211 -4.090 -3.843) 5.616 1.572 ( 3.561 -2.948 -1.866) 4.985 1.651 ( -3.826 -1.936 -2.171) 4.806 1.753 ( -2.322 3.298 -2.715) 4.862 1.850 ( 0.711 -3.893 -0.404) 3.978 1.965 ( 3.188 0.425 -0.145) 3.219 2.038 ( -0.573 0.370 3.571) 3.636 2.067 ( -0.963 -5.079 7.476) 9.089 2.121 ( 3.663 -5.706 -1.025) 6.858 2.203 ( 0.613 -4.120 3.347) 5.343 2.239 ( 4.211 11.000 10.191) 15.576 2.284 ( -1.427 -2.935 -0.863) 3.376 2.306 ( -2.620 -2.105 2.487) 4.181 2.400 ( 1.055 -0.649 -2.077) 2.419 2.457 ( -0.817 0.660 -5.281) 5.384 2.542 ( -1.300 -1.576 -1.519) 2.545 2.574 ( 2.170 -1.605 -1.338) 3.013 2.620 ( -0.139 1.068 0.085) 1.080 2.686 ( 2.112 -1.562 3.575) 4.436 2.749 ( -1.815 0.505 -1.916) 2.687 2.785 ( 0.954 2.569 1.446) 3.098 2.822 ( -0.573 -0.447 3.858) 3.925 2.840 ( -0.655 -1.544 -2.284) 2.833 2.928 ( 0.694 1.767 -1.800) 2.616 3.012 ( 3.443 4.216 -4.751) 7.225 3.059 ( -3.017 -3.516 -0.015) 4.633 3.114 ( -3.213 1.467 -2.806) 4.511 3.153 ( -0.408 -0.582 -0.682) 0.985 3.228 ( -1.573 5.981 -2.200) 6.564 3.280 ( 2.256 -3.379 -0.221) 4.069 3.372 ( 0.408 -0.749 -5.247) 5.316 3.467 ( -1.985 -1.170 -1.015) 2.518 3.519 ( 1.819 0.188 4.032) 4.427 3.640 ( -0.150 3.880 -4.005) 5.578 3.650 ( -1.466 0.107 3.308) 3.620 3.707 ( -2.699 -3.727 0.338) 4.614 3.729 ( 0.891 1.098 0.705) 1.580 3.839 ( -0.925 1.067 -0.315) 1.447 3.940 ( -1.878 -1.276 -0.863) 2.429 4.073 ( 1.902 -4.509 -2.557) 5.522 4.178 ( 1.112 -1.813 1.249) 2.467 4.297 ( -0.996 0.439 0.648) 1.267 4.322 ( -0.199 0.671 1.025) 1.241 4.348 ( 0.586 1.377 -1.209) 1.924 4.448 ( -0.027 0.435 0.365) 0.569 4.504 ( 0.600 -1.813 -0.327) 1.938 4.609 ( 6.358 1.013 2.935) 7.076 4.624 ( 1.287 1.958 -1.615) 2.846 4.745 ( -2.084 -0.583 0.177) 2.171 4.777 ( -2.672 -0.364 -2.475) 3.660 4.853 ( -0.424 -2.703 2.451) 3.673 4.960 ( -2.740 2.045 1.010) 3.565 5.068 ( 0.779 1.472 -0.520) 1.745 5.136 ( -0.866 -0.102 -0.713) 1.127 5.206 ( 1.969 -2.361 1.380) 3.370 5.285 ( 0.739 -0.490 -2.008) 2.195 5.480 ( 1.050 1.117 -1.561) 2.188 5.865 ( -5.584 2.605 0.300) 6.169 5.893 ( -2.194 0.817 0.489) 2.392 6.120 ( 1.289 -1.741 -0.329) 2.191 6.214 ( 1.394 1.278 0.181) 1.900 6.261 ( 1.035 0.472 -1.285) 1.716 6.367 ( 0.294 2.351 -2.333) 3.325 6.631 ( 3.047 0.017 -0.482) 3.085 6.798 ( 8.001 3.837 7.176) 11.411 6.943 ( -1.212 -1.591 2.737) 3.390 7.071 ( 0.917 -3.476 0.889) 3.703 7.280 ( -2.750 -0.570 8.541) 8.991 7.569 ( -0.215 1.492 -4.304) 4.560 7.947 ( 0.304 -3.324 -2.906) 4.425 8.058 ( -0.504 -4.847 -1.471) 5.090 10.590 ( -1.719 0.556 2.066) 2.744 10.790 ( 0.793 0.667 -3.700) 3.842 11.884 ( -0.406 0.393 4.924) 4.956 12.075 ( 1.215 0.203 -6.255) 6.376 14.272 ( -1.316 1.131 0.791) 1.906 14.301 ( -0.289 0.364 -0.142) 0.486 14.440 ( 0.329 0.019 -0.422) 0.535 14.449 ( 1.612 0.649 0.775) 1.903 15.338 ( -1.530 1.530 3.428) 4.054 15.563 ( 0.496 -2.224 -2.146) 3.130 23.697 ( -0.183 -0.039 0.209) 0.281 23.711 ( -0.085 0.054 -0.222) 0.244 25.584 ( 1.650 -1.038 -0.479) 2.007 25.652 ( 3.158 2.293 -1.672) 4.246 25.920 ( -2.278 1.777 3.788) 4.764 26.079 ( -0.264 -0.290 -1.026) 1.099 27.307 ( -2.868 -3.898 4.320) 6.487 27.560 ( 0.752 -1.660 -4.785) 5.120 ======================= Grid point 69 (32/47) ======================= q-point: (-0.33 -0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( -1.644 0.000 1.301) 2.096 1.151 ( -8.070 0.000 5.961) 10.033 1.189 ( -8.434 0.000 6.603) 10.712 1.260 ( -6.319 0.000 -2.870) 6.940 1.316 ( 3.338 -0.000 -6.665) 7.454 1.462 ( 3.401 -0.000 1.775) 3.836 1.489 ( -3.574 0.000 -6.739) 7.628 1.497 ( 3.452 -0.000 0.440) 3.480 1.622 ( -6.818 0.000 -0.034) 6.819 1.629 ( 4.343 -0.000 -1.115) 4.484 1.773 ( 2.911 -0.000 -0.028) 2.912 1.851 ( 1.354 -0.000 -0.859) 1.603 1.957 ( 0.961 -0.000 -8.036) 8.094 1.972 ( 2.942 -0.000 8.613) 9.102 2.000 ( 6.961 -0.000 -1.557) 7.133 2.086 ( -6.228 0.000 6.158) 8.759 2.141 ( 0.767 -0.000 2.615) 2.725 2.172 ( -0.864 0.000 5.337) 5.406 2.352 ( -1.407 0.000 -2.497) 2.866 2.353 ( 0.431 -0.000 -1.504) 1.565 2.405 ( 2.080 -0.000 -3.568) 4.130 2.455 ( 3.872 -0.000 3.972) 5.547 2.552 ( 1.458 -0.000 -3.423) 3.720 2.553 ( -1.812 0.000 0.162) 1.819 2.664 ( 1.978 -0.000 4.556) 4.967 2.680 ( -0.150 0.000 -1.323) 1.332 2.720 ( -4.339 0.000 0.345) 4.353 2.792 ( -1.476 0.000 0.618) 1.600 2.840 ( 6.496 -0.000 2.061) 6.815 2.879 ( 4.070 -0.000 -2.034) 4.550 2.881 ( -1.847 0.000 -1.820) 2.592 3.038 ( -4.431 0.000 2.475) 5.076 3.058 ( 2.441 -0.000 -5.448) 5.970 3.142 ( -1.343 0.000 -4.530) 4.725 3.172 ( 2.845 -0.000 1.089) 3.046 3.205 ( -4.299 0.000 1.571) 4.577 3.305 ( -1.284 0.000 -1.444) 1.932 3.382 ( 1.850 -0.000 -4.682) 5.034 3.428 ( -0.922 0.000 -0.928) 1.309 3.523 ( 1.787 -0.000 3.740) 4.145 3.611 ( -0.807 0.000 5.391) 5.451 3.656 ( -2.545 0.000 0.930) 2.709 3.703 ( -4.154 0.000 -1.838) 4.543 3.753 ( 0.741 -0.000 2.001) 2.134 3.852 ( -1.322 0.000 -1.058) 1.693 3.925 ( 1.197 -0.000 -6.843) 6.947 4.010 ( 0.790 -0.000 -5.707) 5.761 4.146 ( 0.188 -0.000 3.053) 3.059 4.289 ( 0.986 -0.000 1.205) 1.556 4.336 ( 0.372 -0.000 0.413) 0.556 4.414 ( 2.360 -0.000 3.063) 3.867 4.416 ( -3.381 0.000 0.470) 3.414 4.487 ( -1.007 0.000 -2.571) 2.761 4.619 ( 6.879 -0.000 1.453) 7.031 4.682 ( 0.547 -0.000 0.188) 0.579 4.720 ( -0.272 0.000 -0.344) 0.438 4.772 ( -2.765 0.000 -1.879) 3.343 4.813 ( -1.163 0.000 1.814) 2.155 4.982 ( -2.466 0.000 0.235) 2.477 5.106 ( 0.846 -0.000 -1.782) 1.973 5.138 ( -1.113 0.000 -0.710) 1.320 5.141 ( 2.474 -0.000 2.841) 3.768 5.292 ( 0.008 -0.000 -2.344) 2.344 5.500 ( 1.004 -0.000 -1.420) 1.739 5.897 ( -2.434 0.000 -0.550) 2.495 5.897 ( -5.970 0.000 1.944) 6.278 6.097 ( 1.413 -0.000 -0.066) 1.414 6.232 ( 0.774 -0.000 0.455) 0.898 6.269 ( 0.628 -0.000 -1.045) 1.219 6.394 ( -0.809 0.000 -2.492) 2.620 6.633 ( 2.839 -0.000 -1.021) 3.017 6.851 ( 11.146 -0.000 8.174) 13.822 6.930 ( -0.653 0.000 4.038) 4.090 7.018 ( 1.698 -0.000 -1.167) 2.060 7.274 ( -3.395 0.000 7.444) 8.182 7.596 ( -1.242 0.000 -6.810) 6.922 7.886 ( 1.639 -0.000 1.780) 2.420 8.004 ( 1.539 -0.000 -3.352) 3.689 10.598 ( -2.228 0.000 1.513) 2.693 10.799 ( 0.742 -0.000 -3.387) 3.468 11.889 ( -0.411 0.000 5.474) 5.489 12.079 ( 0.276 -0.000 -6.940) 6.945 14.297 ( -0.235 0.000 1.679) 1.695 14.298 ( -1.390 0.000 -1.132) 1.793 14.433 ( -0.066 0.000 -0.040) 0.078 14.458 ( 1.012 -0.000 0.553) 1.153 15.358 ( -0.668 0.000 5.695) 5.734 15.534 ( 0.365 -0.000 -4.125) 4.142 23.696 ( -0.213 0.000 0.199) 0.291 23.712 ( -0.110 0.000 -0.226) 0.251 25.572 ( 1.466 -0.000 -0.578) 1.576 25.686 ( 4.428 -0.000 -2.038) 4.874 25.948 ( -1.315 0.000 6.348) 6.483 26.061 ( -3.229 0.000 -2.936) 4.365 27.261 ( -1.723 0.000 3.807) 4.179 27.540 ( 2.055 -0.000 -4.654) 5.088 ======================= Grid point 70 (33/47) ======================= q-point: (-0.17 -0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.884 ( -12.091 7.193 5.563) 15.129 0.974 ( -2.736 1.303 -0.937) 3.172 1.020 ( -14.000 -2.418 -3.450) 14.620 1.200 ( -7.099 -10.894 6.192) 14.402 1.334 ( -1.184 2.540 -3.173) 4.233 1.397 ( -2.731 -2.698 -1.823) 4.250 1.506 ( -3.866 0.627 0.121) 3.918 1.521 ( 3.983 3.536 -5.300) 7.513 1.610 ( 4.351 -4.300 -0.820) 6.172 1.685 ( 6.301 4.877 -0.592) 7.990 1.793 ( 2.204 5.691 -1.679) 6.330 1.846 ( 2.882 0.988 -1.973) 3.629 1.948 ( -12.005 -0.470 6.735) 13.774 1.958 ( 0.216 -3.736 -5.073) 6.304 2.088 ( 1.909 -2.436 6.092) 6.833 2.133 ( 3.600 -2.902 3.579) 5.848 2.202 ( -1.220 -1.973 2.881) 3.699 2.259 ( 3.993 1.315 -0.237) 4.210 2.281 ( -0.697 0.655 1.888) 2.117 2.342 ( -1.374 -2.440 -2.201) 3.562 2.457 ( 0.838 5.909 3.353) 6.846 2.466 ( 4.210 -1.081 -3.650) 5.676 2.535 ( 1.527 -0.990 -2.530) 3.116 2.556 ( -0.135 0.330 -5.442) 5.453 2.611 ( 0.483 -0.661 -2.214) 2.361 2.671 ( -2.815 -0.095 -0.870) 2.948 2.706 ( -3.955 2.211 5.345) 7.007 2.772 ( -2.784 -2.687 4.919) 6.259 2.820 ( 1.484 0.320 -1.530) 2.155 2.888 ( -0.829 3.254 1.765) 3.793 2.974 ( 0.247 2.441 -0.700) 2.552 2.993 ( 1.752 -3.788 -1.585) 4.464 3.065 ( 2.418 -0.286 -2.353) 3.386 3.111 ( 0.137 2.863 -0.244) 2.877 3.131 ( -0.310 4.055 -1.621) 4.378 3.265 ( -0.707 2.209 -1.304) 2.660 3.282 ( 2.882 -5.398 -0.186) 6.122 3.359 ( 1.141 1.678 -6.084) 6.414 3.436 ( 0.454 -1.403 -0.581) 1.584 3.573 ( 1.877 -0.186 3.692) 4.146 3.618 ( -1.370 0.019 -3.022) 3.318 3.641 ( -0.832 -0.507 0.809) 1.267 3.678 ( 0.757 -1.631 2.127) 2.786 3.762 ( 1.033 1.194 1.611) 2.256 3.833 ( -0.148 0.895 0.438) 1.007 3.916 ( 1.465 -0.624 -4.452) 4.728 4.051 ( 3.074 -3.604 -3.139) 5.682 4.170 ( -0.770 -2.041 4.308) 4.829 4.268 ( -3.075 0.199 0.211) 3.089 4.331 ( -1.618 2.066 -1.063) 2.831 4.352 ( -0.269 1.280 0.299) 1.342 4.438 ( -1.035 -0.398 0.436) 1.192 4.530 ( 4.085 -1.133 1.517) 4.503 4.657 ( -0.612 1.857 1.063) 2.225 4.694 ( -2.004 -0.578 0.726) 2.208 4.711 ( -2.529 -0.311 -3.200) 4.091 4.756 ( 6.337 0.244 4.079) 7.540 4.833 ( 0.125 -1.359 1.284) 1.874 4.968 ( 1.353 1.475 -0.626) 2.097 5.101 ( 0.628 0.882 -0.778) 1.333 5.114 ( -0.657 0.882 -1.262) 1.673 5.206 ( 0.970 -2.919 0.742) 3.164 5.266 ( -1.446 0.098 -2.852) 3.199 5.485 ( -0.452 0.821 -2.834) 2.985 5.802 ( -4.554 1.001 2.027) 5.085 5.854 ( -2.241 -0.614 -0.664) 2.417 6.122 ( 0.697 -0.868 -0.102) 1.118 6.231 ( -0.558 0.428 -0.431) 0.825 6.257 ( -0.847 -0.123 -2.061) 2.231 6.350 ( -2.674 0.464 -1.080) 2.921 6.697 ( 3.172 -0.084 2.519) 4.051 6.907 ( -1.016 -0.056 -2.084) 2.319 7.029 ( 3.470 3.337 3.489) 5.946 7.097 ( 6.226 2.025 9.811) 11.795 7.255 ( -2.847 -0.886 8.332) 8.850 7.553 ( 0.137 -1.304 -3.816) 4.034 7.905 ( -0.782 -2.589 -5.126) 5.796 8.047 ( 3.852 -0.160 -1.220) 4.043 10.571 ( -1.604 -0.040 2.268) 2.778 10.796 ( 0.998 0.433 -3.415) 3.584 11.884 ( -2.415 0.446 3.962) 4.662 12.063 ( 0.913 -0.724 -5.740) 5.857 14.265 ( -1.041 0.957 -0.337) 1.454 14.303 ( 0.053 -0.056 0.661) 0.666 14.426 ( -0.887 -0.559 -0.337) 1.102 14.487 ( 1.630 -0.088 2.105) 2.663 15.362 ( -0.369 2.239 4.432) 4.979 15.523 ( -0.500 -2.072 -4.852) 5.299 23.695 ( -0.070 -0.044 0.195) 0.212 23.710 ( -0.007 0.004 -0.204) 0.204 25.588 ( 0.120 -0.564 -0.880) 1.052 25.727 ( 2.604 2.761 -2.173) 4.374 25.923 ( -2.221 3.899 3.253) 5.543 26.056 ( 0.823 -5.390 1.654) 5.698 27.241 ( -3.046 -1.295 2.599) 4.209 27.570 ( 3.505 0.230 -4.297) 5.550 ======================= Grid point 76 (34/47) ======================= q-point: (-0.17 -0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.721 ( -15.684 0.000 2.642) 15.905 0.749 ( -14.083 0.000 12.337) 18.723 0.966 ( -2.099 0.000 0.206) 2.109 0.982 ( -7.658 0.000 9.719) 12.374 1.285 ( -9.756 0.000 -3.108) 10.239 1.291 ( -1.590 0.000 -0.312) 1.620 1.416 ( -4.719 0.000 -2.377) 5.284 1.521 ( -3.080 0.000 -7.490) 8.099 1.684 ( 6.464 -0.000 0.229) 6.468 1.716 ( -8.856 0.000 8.548) 12.309 1.769 ( 1.867 -0.000 -7.142) 7.382 1.902 ( 1.655 -0.000 -4.853) 5.127 1.909 ( 3.496 -0.000 -7.126) 7.937 1.937 ( 1.423 -0.000 -4.449) 4.671 2.131 ( 0.719 -0.000 8.629) 8.659 2.201 ( 0.422 -0.000 7.525) 7.536 2.202 ( 1.434 -0.000 2.230) 2.651 2.252 ( -1.026 0.000 0.666) 1.223 2.286 ( -0.218 0.000 0.587) 0.626 2.374 ( 4.782 -0.000 -1.334) 4.965 2.451 ( -1.256 0.000 0.079) 1.258 2.465 ( -0.578 0.000 -0.742) 0.941 2.518 ( -1.534 0.000 -0.500) 1.614 2.608 ( 4.595 -0.000 -3.554) 5.809 2.634 ( -0.708 0.000 0.528) 0.883 2.671 ( 0.582 -0.000 -2.039) 2.120 2.703 ( 3.767 -0.000 0.049) 3.767 2.720 ( -1.588 0.000 2.765) 3.189 2.831 ( -0.467 0.000 -2.136) 2.186 2.881 ( -2.498 0.000 -0.856) 2.641 2.941 ( -0.689 0.000 4.723) 4.773 3.007 ( 1.154 -0.000 -1.456) 1.858 3.073 ( -1.569 0.000 -5.425) 5.647 3.147 ( 0.809 -0.000 -0.840) 1.167 3.212 ( -4.216 0.000 -1.091) 4.354 3.214 ( 4.034 -0.000 0.357) 4.050 3.284 ( 1.664 -0.000 -0.443) 1.722 3.357 ( 0.561 -0.000 -5.764) 5.792 3.450 ( 2.633 -0.000 -0.686) 2.721 3.578 ( -0.605 0.000 -5.153) 5.188 3.611 ( -1.133 0.000 -1.965) 2.269 3.613 ( 1.176 -0.000 1.432) 1.853 3.694 ( -0.064 0.000 0.286) 0.293 3.774 ( 0.952 -0.000 -2.255) 2.448 3.913 ( 4.338 -0.000 9.486) 10.431 3.939 ( 4.155 -0.000 -2.864) 5.046 4.086 ( 3.518 -0.000 -0.674) 3.582 4.131 ( -4.863 0.000 3.808) 6.177 4.228 ( -0.433 0.000 0.379) 0.575 4.303 ( -0.943 0.000 -1.675) 1.922 4.380 ( 1.353 -0.000 1.836) 2.280 4.416 ( -1.836 0.000 1.229) 2.209 4.605 ( 3.039 -0.000 -0.522) 3.084 4.633 ( -3.146 0.000 0.190) 3.151 4.649 ( -1.751 0.000 0.525) 1.828 4.686 ( 0.144 -0.000 0.853) 0.865 4.843 ( 1.624 -0.000 0.673) 1.758 4.882 ( 5.455 -0.000 2.447) 5.979 5.022 ( 2.438 -0.000 -4.534) 5.148 5.082 ( -0.626 0.000 -2.250) 2.335 5.124 ( -0.466 0.000 -0.238) 0.523 5.179 ( -1.371 0.000 -1.183) 1.811 5.237 ( -0.390 0.000 3.906) 3.925 5.475 ( 0.544 -0.000 -2.381) 2.443 5.743 ( -3.710 0.000 2.799) 4.647 5.800 ( -2.233 0.000 -1.662) 2.784 6.121 ( -0.373 0.000 0.290) 0.473 6.208 ( -1.641 0.000 -0.485) 1.711 6.220 ( -1.566 0.000 -2.295) 2.779 6.292 ( -3.558 0.000 0.546) 3.599 6.729 ( -0.988 0.000 1.629) 1.905 6.863 ( -2.675 0.000 -4.150) 4.937 7.078 ( 2.998 -0.000 -1.050) 3.177 7.224 ( -2.254 0.000 6.572) 6.948 7.420 ( 13.173 -0.000 21.255) 25.006 7.505 ( -0.452 0.000 -4.778) 4.799 7.799 ( -5.546 0.000 -10.629) 11.989 8.146 ( 6.043 -0.000 1.471) 6.220 10.559 ( -1.019 0.000 2.860) 3.036 10.802 ( 1.140 -0.000 -3.580) 3.757 11.848 ( -3.453 0.000 3.046) 4.605 12.049 ( 0.906 -0.000 -4.138) 4.236 14.252 ( -0.679 0.000 -0.369) 0.773 14.303 ( -0.296 0.000 0.370) 0.474 14.402 ( -0.936 0.000 -0.916) 1.310 14.535 ( 2.641 -0.000 2.807) 3.854 15.402 ( -0.186 0.000 5.795) 5.798 15.453 ( -2.288 0.000 -8.111) 8.427 23.695 ( 0.061 -0.000 0.201) 0.210 23.710 ( 0.092 -0.000 -0.182) 0.204 25.570 ( -1.081 0.000 -1.087) 1.533 25.773 ( 1.595 -0.000 -2.157) 2.682 25.967 ( -1.396 0.000 -0.258) 1.420 25.997 ( 0.058 -0.000 1.314) 1.315 27.205 ( -1.582 0.000 7.067) 7.242 27.635 ( 4.959 -0.000 -2.924) 5.757 ======================= Grid point 77 (35/47) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.770 ( 1.780 -0.000 -12.625) 12.750 0.770 ( -1.780 0.000 12.625) 12.750 0.945 ( 3.584 -0.000 -17.753) 18.111 0.945 ( -3.584 0.000 17.753) 18.111 1.177 ( -5.317 0.000 0.144) 5.319 1.177 ( 5.317 -0.000 -0.144) 5.319 1.372 ( -0.974 0.000 -4.403) 4.509 1.372 ( 0.974 -0.000 4.403) 4.509 1.714 ( 0.005 -0.000 -0.179) 0.179 1.714 ( -0.005 0.000 0.179) 0.179 1.777 ( -1.089 0.000 -3.453) 3.621 1.777 ( 1.089 -0.000 3.453) 3.621 1.970 ( 2.456 -0.000 -19.857) 20.008 1.970 ( -2.456 0.000 19.857) 20.008 2.058 ( -3.485 0.000 -1.708) 3.881 2.058 ( 3.485 -0.000 1.708) 3.881 2.210 ( 2.975 -0.000 -3.169) 4.346 2.210 ( -2.975 0.000 3.169) 4.346 2.349 ( 0.441 -0.000 -1.284) 1.357 2.349 ( -0.441 0.000 1.284) 1.357 2.516 ( -4.832 0.000 -2.961) 5.667 2.516 ( 4.832 -0.000 2.961) 5.667 2.541 ( -2.748 0.000 0.629) 2.819 2.541 ( 2.748 -0.000 -0.629) 2.819 2.708 ( 2.963 -0.000 -1.495) 3.318 2.708 ( -2.963 0.000 1.495) 3.318 2.812 ( 2.616 -0.000 -1.901) 3.234 2.812 ( -2.616 0.000 1.901) 3.234 2.860 ( -4.578 0.000 -1.011) 4.688 2.860 ( 4.578 -0.000 1.011) 4.688 3.021 ( 2.903 -0.000 -6.166) 6.815 3.021 ( -2.903 0.000 6.166) 6.815 3.083 ( -4.629 0.000 -5.225) 6.981 3.083 ( 4.629 -0.000 5.225) 6.981 3.190 ( 1.947 -0.000 -6.315) 6.609 3.190 ( -1.947 0.000 6.315) 6.609 3.227 ( -0.094 0.000 -6.827) 6.827 3.227 ( 0.094 -0.000 6.827) 6.827 3.436 ( -0.789 0.000 0.039) 0.790 3.436 ( 0.789 -0.000 -0.039) 0.790 3.612 ( 0.923 -0.000 -0.728) 1.175 3.612 ( -0.923 0.000 0.728) 1.175 3.693 ( -0.727 0.000 -5.434) 5.483 3.693 ( 0.727 -0.000 5.434) 5.483 4.037 ( 1.573 -0.000 -0.883) 1.804 4.037 ( -1.573 0.000 0.883) 1.804 4.180 ( -4.365 0.000 -1.419) 4.590 4.180 ( 4.365 -0.000 1.419) 4.590 4.302 ( 1.691 -0.000 -0.650) 1.811 4.302 ( -1.691 0.000 0.650) 1.811 4.367 ( -1.822 0.000 -2.457) 3.059 4.367 ( 1.822 -0.000 2.457) 3.059 4.562 ( -1.455 0.000 -0.355) 1.498 4.562 ( 1.455 -0.000 0.355) 1.498 4.627 ( 1.126 -0.000 -1.206) 1.649 4.627 ( -1.126 0.000 1.206) 1.649 4.936 ( -2.002 0.000 -3.033) 3.634 4.936 ( 2.002 -0.000 3.033) 3.634 5.006 ( -1.003 0.000 -1.728) 1.998 5.006 ( 1.003 -0.000 1.728) 1.998 5.106 ( -0.012 0.000 -0.083) 0.084 5.106 ( 0.012 -0.000 0.083) 0.084 5.536 ( -1.553 0.000 0.171) 1.563 5.536 ( 1.553 -0.000 -0.171) 1.563 5.730 ( 1.555 -0.000 -2.027) 2.555 5.730 ( -1.555 0.000 2.027) 2.555 6.126 ( -0.348 0.000 -1.249) 1.296 6.126 ( 0.348 -0.000 1.249) 1.296 6.194 ( -2.301 0.000 -0.372) 2.330 6.194 ( 2.301 -0.000 0.372) 2.330 6.559 ( -1.169 0.000 -3.341) 3.539 6.559 ( 1.169 -0.000 3.341) 3.539 7.219 ( -4.084 0.000 -1.847) 4.482 7.219 ( 4.084 -0.000 1.847) 4.482 7.363 ( 2.311 -0.000 -6.867) 7.246 7.363 ( -2.311 0.000 6.867) 7.246 8.331 ( 6.704 -0.000 -3.753) 7.683 8.331 ( -6.704 0.000 3.753) 7.683 10.681 ( 0.814 -0.000 -5.842) 5.898 10.681 ( -0.814 0.000 5.842) 5.898 11.919 ( -0.842 0.000 -5.688) 5.750 11.919 ( 0.842 -0.000 5.688) 5.750 14.265 ( -0.408 0.000 -0.911) 0.998 14.265 ( 0.408 -0.000 0.911) 0.998 14.375 ( -3.573 0.000 0.877) 3.679 14.375 ( 3.573 -0.000 -0.877) 3.679 15.483 ( 6.806 -0.000 -4.408) 8.108 15.483 ( -6.806 0.000 4.408) 8.108 23.706 ( 0.039 -0.000 -0.298) 0.300 23.706 ( -0.039 0.000 0.298) 0.300 25.554 ( -3.170 0.000 -0.637) 3.234 25.554 ( 3.170 -0.000 0.637) 3.234 25.900 ( -0.292 0.000 -2.093) 2.113 25.900 ( 0.292 -0.000 2.093) 2.113 27.731 ( -1.429 0.000 -0.585) 1.544 27.731 ( 1.429 -0.000 0.585) 1.544 ======================= Grid point 79 (36/47) ======================= q-point: ( 0.17 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.797 ( 6.741 0.480 -11.522) 13.358 0.820 ( 3.709 1.266 3.341) 5.150 0.975 ( 6.123 -1.125 -11.605) 13.169 1.055 ( 3.608 -5.537 13.160) 14.726 1.115 ( -2.151 -1.204 0.550) 2.525 1.258 ( 2.972 -0.447 0.217) 3.013 1.373 ( -2.090 -1.416 -1.599) 2.988 1.409 ( 3.160 -8.360 -4.318) 9.926 1.692 ( -1.627 2.030 0.354) 2.626 1.723 ( -0.887 -0.238 -1.419) 1.690 1.766 ( -0.069 0.469 2.459) 2.504 1.833 ( -0.910 -3.465 4.300) 5.597 1.937 ( 1.719 1.536 -11.216) 11.450 1.994 ( 4.479 -3.721 -13.718) 14.902 2.107 ( 0.547 -2.475 19.237) 19.403 2.144 ( 4.335 1.340 4.658) 6.503 2.187 ( 1.172 0.150 1.017) 1.559 2.240 ( 1.667 -0.924 -2.511) 3.153 2.335 ( -1.643 0.847 0.682) 1.970 2.356 ( -0.271 -0.142 0.470) 0.561 2.428 ( -1.968 0.030 -0.063) 1.969 2.491 ( -2.336 0.828 0.906) 2.638 2.576 ( 0.412 3.324 0.105) 3.351 2.614 ( 3.296 -0.036 -0.427) 3.323 2.679 ( -3.015 -2.943 0.507) 4.244 2.686 ( -5.825 2.933 -2.429) 6.959 2.719 ( -0.422 2.418 -1.836) 3.065 2.760 ( -0.206 0.645 1.453) 1.603 2.848 ( 0.817 -0.690 -3.107) 3.286 2.897 ( -3.477 -1.639 -4.612) 6.004 2.943 ( -0.319 3.245 0.393) 3.284 3.007 ( -0.869 -1.545 -2.803) 3.316 3.045 ( 1.251 3.312 -3.407) 4.914 3.146 ( -0.291 3.595 2.090) 4.169 3.173 ( 0.839 0.243 2.922) 3.049 3.206 ( 1.265 -0.988 -2.480) 2.954 3.245 ( 2.050 0.626 1.699) 2.735 3.273 ( 2.024 -0.243 0.379) 2.074 3.435 ( -2.561 -2.673 4.800) 6.062 3.461 ( -0.024 -3.049 1.964) 3.627 3.597 ( -1.469 0.379 -0.362) 1.560 3.629 ( -0.529 -2.700 1.306) 3.045 3.660 ( -0.152 0.129 -1.753) 1.764 3.731 ( -0.028 -1.735 2.463) 3.013 4.005 ( -5.254 1.792 1.326) 5.707 4.030 ( -1.257 0.871 0.106) 1.533 4.122 ( 2.492 -1.541 -1.970) 3.531 4.192 ( -2.154 1.600 0.031) 2.684 4.289 ( -0.550 0.493 0.158) 0.755 4.294 ( -1.007 0.163 -1.890) 2.147 4.390 ( 2.634 0.473 0.931) 2.834 4.406 ( 2.472 -0.636 0.316) 2.572 4.518 ( 0.126 2.031 2.256) 3.038 4.567 ( -0.107 -0.193 2.479) 2.489 4.624 ( 2.007 2.818 -1.385) 3.726 4.691 ( 2.557 -1.547 -0.869) 3.112 4.883 ( -2.564 0.598 0.266) 2.646 4.960 ( -2.720 -1.617 -0.050) 3.165 4.975 ( 0.015 1.495 1.471) 2.097 5.010 ( -0.768 -0.607 -0.572) 1.134 5.120 ( 0.314 -0.908 0.048) 0.962 5.136 ( 1.628 -1.921 0.261) 2.532 5.434 ( -2.793 6.850 -1.795) 7.612 5.480 ( -1.451 3.732 -1.670) 4.338 5.759 ( -1.442 -5.234 0.703) 5.474 5.803 ( 0.624 -6.322 -1.082) 6.445 6.131 ( 0.971 0.171 -1.010) 1.411 6.159 ( 1.235 -1.072 1.445) 2.182 6.181 ( 0.857 -0.444 -0.210) 0.988 6.252 ( 3.235 -0.403 0.046) 3.260 6.597 ( 5.959 1.375 1.886) 6.400 6.653 ( 5.771 -1.953 3.293) 6.925 7.130 ( -3.904 2.172 0.151) 4.470 7.258 ( 2.397 6.462 3.540) 7.748 7.380 ( 2.143 -1.746 -6.385) 6.958 7.416 ( 0.927 -5.073 8.055) 9.564 8.111 ( -12.011 4.955 -4.104) 13.625 8.301 ( -3.544 4.581 -3.628) 6.834 10.666 ( 0.563 0.270 -5.213) 5.250 10.689 ( -0.897 0.189 5.177) 5.258 11.910 ( 2.515 -0.357 -5.865) 6.392 11.963 ( 0.140 -0.444 5.341) 5.361 14.260 ( -0.506 -0.690 -0.639) 1.068 14.292 ( 0.518 -1.680 0.448) 1.814 14.352 ( 0.202 -0.261 2.132) 2.158 14.455 ( 3.968 0.269 2.699) 4.806 15.377 ( -5.501 -0.567 1.328) 5.688 15.545 ( 2.743 -0.036 -5.515) 6.160 23.704 ( -0.052 -0.040 -0.302) 0.309 23.706 ( -0.132 -0.013 0.266) 0.297 25.536 ( 0.686 -0.471 0.108) 0.839 25.629 ( 4.249 2.327 2.789) 5.590 25.899 ( 0.183 -0.637 -1.234) 1.401 25.965 ( 2.586 -5.297 2.729) 6.496 27.598 ( -6.792 3.824 -7.402) 10.749 27.661 ( -5.515 3.961 1.394) 6.931 ======================= Grid point 80 (37/47) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( 2.336 2.010 -7.292) 7.916 0.917 ( 7.717 -1.430 -7.592) 10.919 1.044 ( -0.752 -3.149 -4.137) 5.253 1.154 ( 5.622 -0.974 2.392) 6.186 1.244 ( 4.346 -1.709 4.818) 6.710 1.292 ( -0.997 -5.421 4.058) 6.845 1.411 ( 2.262 -4.005 1.557) 4.856 1.539 ( 1.804 -5.393 -2.963) 6.413 1.612 ( -5.455 0.799 4.202) 6.931 1.662 ( -0.380 4.369 -1.889) 4.775 1.787 ( -1.855 -0.445 4.149) 4.567 1.837 ( 2.127 0.129 2.054) 2.960 1.896 ( -1.876 0.905 -5.842) 6.202 2.074 ( 4.217 -1.570 -8.895) 9.969 2.181 ( 0.943 -0.996 1.069) 1.739 2.211 ( 3.506 2.954 0.463) 4.608 2.255 ( -0.318 -2.725 5.340) 6.004 2.280 ( 4.720 -1.462 -6.827) 8.428 2.321 ( 0.249 -0.328 2.258) 2.295 2.357 ( -3.032 1.898 -0.916) 3.693 2.362 ( -0.381 -0.556 0.516) 0.849 2.466 ( -1.355 3.506 -1.077) 3.910 2.504 ( -2.913 -2.656 5.482) 6.752 2.567 ( -1.649 2.596 -0.481) 3.113 2.645 ( 0.819 -2.361 -2.682) 3.665 2.686 ( 0.110 -0.035 -2.803) 2.805 2.701 ( 0.537 1.832 -2.242) 2.945 2.757 ( -1.060 1.491 -2.563) 3.149 2.846 ( -2.759 -1.654 2.870) 4.310 2.864 ( 2.536 -0.908 6.528) 7.062 2.940 ( 0.825 0.249 -0.220) 0.889 2.976 ( -0.134 3.043 -3.602) 4.717 3.016 ( 0.397 1.318 -1.513) 2.046 3.103 ( -0.902 2.901 2.331) 3.830 3.191 ( 0.671 1.539 2.102) 2.690 3.214 ( -1.504 -1.359 -1.195) 2.353 3.228 ( -1.793 1.521 -2.940) 3.765 3.309 ( 1.238 -0.328 0.112) 1.285 3.444 ( -1.551 -2.252 3.741) 4.634 3.506 ( -0.106 -2.089 1.605) 2.637 3.593 ( 1.417 -1.613 2.080) 2.989 3.648 ( -1.537 -1.912 1.625) 2.943 3.666 ( 0.161 -0.751 -0.601) 0.975 3.745 ( -0.779 -1.330 0.565) 1.641 3.880 ( -5.678 1.244 1.088) 5.913 4.021 ( 0.254 1.777 0.516) 1.868 4.100 ( -1.552 2.398 -2.734) 3.954 4.198 ( 1.485 -2.256 -1.142) 2.933 4.273 ( -0.455 -0.126 -1.631) 1.698 4.278 ( -0.131 0.098 0.187) 0.248 4.377 ( -0.939 2.017 -0.266) 2.241 4.453 ( 1.675 -0.023 -0.694) 1.813 4.552 ( 1.067 0.979 -0.019) 1.448 4.600 ( 4.513 0.237 0.337) 4.532 4.661 ( 4.299 0.712 3.748) 5.747 4.723 ( -0.196 -1.101 0.154) 1.129 4.834 ( -2.443 1.403 3.479) 4.476 4.899 ( -3.946 -0.396 -3.113) 5.042 4.940 ( -2.911 0.270 -0.473) 2.962 5.029 ( 1.936 -0.216 0.990) 2.185 5.117 ( -1.237 -0.013 -0.248) 1.262 5.191 ( 1.088 -2.623 1.338) 3.139 5.316 ( -1.130 4.073 -4.644) 6.280 5.437 ( -0.308 0.675 -0.334) 0.813 5.782 ( -1.072 -2.569 0.058) 2.785 5.858 ( -0.065 -3.278 -0.582) 3.330 6.138 ( 0.544 0.216 -0.607) 0.844 6.195 ( 0.764 -1.277 1.120) 1.862 6.212 ( 1.550 -0.218 -0.924) 1.818 6.306 ( 2.335 -0.323 -0.639) 2.442 6.707 ( 5.748 1.429 4.533) 7.458 6.790 ( 3.953 -2.749 1.444) 5.027 7.045 ( -3.025 1.264 1.495) 3.603 7.208 ( -0.002 7.277 0.827) 7.324 7.408 ( 2.415 -1.114 -6.888) 7.384 7.524 ( -1.399 -2.700 11.958) 12.339 7.887 ( -2.656 1.984 -7.845) 8.517 8.136 ( -6.809 3.935 -1.571) 8.019 10.652 ( 0.342 0.074 -3.040) 3.060 10.695 ( -0.506 -0.021 3.024) 3.066 11.938 ( 2.761 0.673 -4.862) 5.631 11.983 ( -0.814 -1.347 3.688) 4.010 14.256 ( -0.238 -0.278 -0.473) 0.598 14.306 ( -0.151 -0.269 0.605) 0.679 14.399 ( 2.036 -1.808 0.680) 2.807 14.498 ( 0.311 0.969 2.485) 2.685 15.338 ( -0.996 -0.779 1.479) 1.946 15.546 ( 0.176 -0.070 -3.731) 3.736 23.703 ( -0.056 -0.052 -0.223) 0.235 23.704 ( -0.123 -0.004 0.183) 0.221 25.570 ( 1.627 -1.211 -0.208) 2.039 25.652 ( 1.237 3.342 1.463) 3.852 25.905 ( 0.208 -0.391 -0.685) 0.815 26.089 ( 1.911 -4.222 3.976) 6.107 27.436 ( -1.861 1.555 -10.144) 10.430 27.516 ( -6.212 3.775 4.185) 8.388 ======================= Grid point 81 (38/47) ======================= q-point: ( 0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.804 ( -0.000 0.000 0.000) 0.000 1.006 ( -0.000 0.000 -0.000) 0.000 1.015 ( -0.000 0.000 0.000) 0.000 1.254 ( -0.000 0.000 -0.000) 0.000 1.295 ( -0.000 0.000 -0.000) 0.000 1.317 ( 0.000 -0.000 0.000) 0.000 1.465 ( -0.000 0.000 0.000) 0.000 1.540 ( 0.000 -0.000 -0.000) 0.000 1.604 ( -0.000 0.000 0.000) 0.000 1.643 ( -0.000 0.000 -0.000) 0.000 1.785 ( -0.000 -0.000 0.000) 0.000 1.809 ( -0.000 0.000 -0.000) 0.000 1.910 ( -0.000 -0.000 -0.000) 0.000 2.069 ( -0.000 0.000 0.000) 0.000 2.172 ( -0.000 0.000 0.000) 0.000 2.231 ( -0.000 0.000 -0.000) 0.000 2.261 ( -0.000 0.000 0.000) 0.000 2.292 ( -0.000 0.000 0.000) 0.000 2.326 ( -0.000 0.000 -0.000) 0.000 2.377 ( -0.000 0.000 -0.000) 0.000 2.379 ( -0.000 0.000 0.000) 0.000 2.451 ( -0.000 0.000 0.000) 0.000 2.512 ( -0.000 -0.000 0.000) 0.000 2.530 ( 0.000 0.000 -0.000) 0.000 2.622 ( -0.000 0.000 -0.000) 0.000 2.671 ( -0.000 0.000 0.000) 0.000 2.712 ( -0.000 -0.000 0.000) 0.000 2.753 ( -0.000 0.000 -0.000) 0.000 2.823 ( -0.000 -0.000 0.000) 0.000 2.914 ( -0.000 0.000 -0.000) 0.000 2.935 ( -0.000 0.000 0.000) 0.000 2.968 ( -0.000 0.000 -0.000) 0.000 3.047 ( -0.000 0.000 0.000) 0.000 3.048 ( 0.000 -0.000 0.000) 0.000 3.166 ( -0.000 0.000 0.000) 0.000 3.197 ( 0.000 0.000 -0.000) 0.000 3.199 ( -0.000 -0.000 0.000) 0.000 3.322 ( -0.000 0.000 0.000) 0.000 3.451 ( -0.000 0.000 0.000) 0.000 3.528 ( -0.000 0.000 -0.000) 0.000 3.645 ( -0.000 0.000 0.000) 0.000 3.660 ( -0.000 0.000 0.000) 0.000 3.666 ( -0.000 -0.000 -0.000) 0.000 3.742 ( -0.000 0.000 0.000) 0.000 3.799 ( -0.000 0.000 -0.000) 0.000 4.000 ( -0.000 0.000 0.000) 0.000 4.087 ( -0.000 0.000 0.000) 0.000 4.209 ( -0.000 0.000 0.000) 0.000 4.265 ( -0.000 0.000 0.000) 0.000 4.288 ( -0.000 0.000 0.000) 0.000 4.348 ( -0.000 0.000 0.000) 0.000 4.466 ( -0.000 0.000 0.000) 0.000 4.547 ( -0.000 0.000 0.000) 0.000 4.655 ( -0.000 0.000 0.000) 0.000 4.717 ( -0.000 0.000 0.000) 0.000 4.750 ( -0.000 0.000 -0.000) 0.000 4.805 ( -0.000 0.000 0.000) 0.000 4.830 ( -0.000 0.000 0.000) 0.000 4.902 ( -0.000 0.000 0.000) 0.000 5.062 ( 0.000 0.000 0.000) 0.000 5.094 ( -0.000 0.000 0.000) 0.000 5.239 ( -0.000 0.000 -0.000) 0.000 5.256 ( -0.000 -0.000 0.000) 0.000 5.433 ( -0.000 0.000 0.000) 0.000 5.786 ( -0.000 0.000 0.000) 0.000 5.874 ( -0.000 0.000 0.000) 0.000 6.141 ( -0.000 0.000 0.000) 0.000 6.218 ( -0.000 0.000 0.000) 0.000 6.221 ( -0.000 0.000 0.000) 0.000 6.328 ( -0.000 0.000 0.000) 0.000 6.776 ( -0.000 0.000 -0.000) 0.000 6.835 ( -0.000 0.000 0.000) 0.000 7.032 ( -0.000 -0.000 0.000) 0.000 7.140 ( -0.000 0.000 -0.000) 0.000 7.422 ( 0.000 0.000 -0.000) 0.000 7.533 ( -0.000 0.000 0.000) 0.000 7.882 ( -0.000 0.000 0.000) 0.000 8.019 ( -0.000 0.000 0.000) 0.000 10.648 ( -0.000 0.000 0.000) 0.000 10.698 ( -0.000 0.000 0.000) 0.000 11.944 ( -0.000 -0.000 0.000) 0.000 11.996 ( -0.000 0.000 -0.000) 0.000 14.254 ( -0.000 0.000 0.000) 0.000 14.307 ( -0.000 0.000 0.000) 0.000 14.439 ( -0.000 0.000 0.000) 0.000 14.490 ( -0.000 0.000 0.000) 0.000 15.342 ( -0.000 0.000 0.000) 0.000 15.536 ( -0.000 0.000 0.000) 0.000 23.702 ( -0.000 0.000 0.000) 0.000 23.704 ( -0.000 0.000 -0.000) 0.000 25.602 ( -0.000 0.000 0.000) 0.000 25.635 ( -0.000 -0.000 0.000) 0.000 25.908 ( -0.000 0.000 0.000) 0.000 26.140 ( -0.000 0.000 0.000) 0.000 27.410 ( 0.000 -0.000 -0.000) 0.000 27.425 ( -0.000 0.000 0.000) 0.000 ======================= Grid point 86 (39/47) ======================= q-point: ( 0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 45 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.854 ( 3.987 -0.000 -8.571) 9.453 0.935 ( 6.187 -0.000 -0.919) 6.255 1.087 ( 8.363 -0.000 -10.006) 13.041 1.122 ( 4.328 -0.000 8.274) 9.338 1.165 ( 6.732 -0.000 1.712) 6.946 1.278 ( -0.579 0.000 -1.212) 1.343 1.359 ( 2.622 -0.000 0.846) 2.756 1.394 ( 4.231 -0.000 -0.708) 4.290 1.621 ( -7.183 0.000 3.275) 7.894 1.695 ( -0.608 0.000 -1.191) 1.337 1.792 ( -0.720 0.000 3.757) 3.826 1.809 ( -3.140 0.000 3.235) 4.508 1.936 ( -0.801 0.000 -4.181) 4.257 2.039 ( 11.211 -0.000 -13.832) 17.804 2.146 ( -2.887 0.000 13.414) 13.722 2.214 ( 0.673 -0.000 -0.287) 0.731 2.254 ( 4.043 -0.000 -3.874) 5.600 2.283 ( 3.549 -0.000 1.861) 4.007 2.323 ( -0.038 0.000 0.824) 0.825 2.376 ( 0.616 -0.000 -1.274) 1.415 2.403 ( -1.164 0.000 -2.250) 2.533 2.433 ( -3.668 0.000 0.530) 3.706 2.548 ( -5.600 0.000 1.488) 5.794 2.560 ( -4.087 0.000 -0.776) 4.160 2.590 ( -1.651 0.000 0.781) 1.827 2.686 ( 0.958 -0.000 -0.448) 1.058 2.729 ( -2.728 0.000 -5.130) 5.810 2.783 ( 3.438 -0.000 -3.231) 4.718 2.824 ( 1.177 -0.000 2.237) 2.528 2.840 ( 0.055 -0.000 6.000) 6.001 2.959 ( 1.094 -0.000 -2.134) 2.398 2.999 ( 0.635 -0.000 -1.101) 1.271 3.082 ( 0.730 -0.000 -3.743) 3.814 3.175 ( -0.005 0.000 1.119) 1.119 3.181 ( -0.197 0.000 -4.341) 4.346 3.228 ( 0.659 -0.000 4.723) 4.768 3.269 ( -1.500 0.000 1.191) 1.915 3.281 ( 0.602 -0.000 -5.509) 5.542 3.413 ( -2.625 0.000 3.594) 4.451 3.431 ( 1.107 -0.000 6.615) 6.707 3.580 ( -0.909 0.000 0.616) 1.098 3.620 ( 0.840 -0.000 1.355) 1.594 3.658 ( -0.513 0.000 1.216) 1.319 3.719 ( -0.988 0.000 1.927) 2.166 3.888 ( -7.307 0.000 2.477) 7.715 4.045 ( -0.911 0.000 -1.517) 1.769 4.129 ( -2.669 0.000 -3.597) 4.479 4.161 ( 3.569 -0.000 0.202) 3.574 4.274 ( 0.031 -0.000 -2.741) 2.742 4.297 ( 0.062 -0.000 -0.500) 0.504 4.408 ( -1.218 0.000 -0.044) 1.219 4.448 ( 2.271 -0.000 -1.151) 2.546 4.564 ( 2.909 -0.000 1.684) 3.361 4.607 ( 2.494 -0.000 -0.875) 2.644 4.674 ( 2.153 -0.000 -0.637) 2.245 4.705 ( 0.909 -0.000 1.741) 1.964 4.859 ( -2.220 0.000 5.636) 6.058 4.880 ( -3.841 0.000 -1.824) 4.252 4.968 ( -2.124 0.000 -3.544) 4.132 5.013 ( 0.680 -0.000 3.611) 3.675 5.106 ( -0.989 0.000 0.543) 1.128 5.156 ( 1.269 -0.000 0.917) 1.566 5.378 ( -4.674 0.000 -6.523) 8.025 5.445 ( -1.885 0.000 0.371) 1.921 5.757 ( 2.133 -0.000 2.093) 2.988 5.801 ( 3.372 -0.000 -1.931) 3.886 6.141 ( 0.532 -0.000 -1.402) 1.499 6.178 ( 0.911 -0.000 1.223) 1.525 6.209 ( 2.239 -0.000 -0.853) 2.396 6.308 ( 3.133 -0.000 -0.039) 3.134 6.733 ( 3.586 -0.000 1.730) 3.982 6.747 ( 5.537 -0.000 5.135) 7.551 7.063 ( -4.673 0.000 0.578) 4.709 7.373 ( -0.609 0.000 6.819) 6.846 7.390 ( 2.382 -0.000 -7.213) 7.596 7.411 ( 0.164 -0.000 9.026) 9.027 7.920 ( -5.893 0.000 -9.633) 11.292 8.182 ( -9.513 0.000 -1.747) 9.672 10.656 ( 1.042 -0.000 -5.532) 5.629 10.697 ( -1.082 0.000 5.363) 5.471 11.953 ( 4.856 -0.000 -6.035) 7.746 11.961 ( -2.140 0.000 4.006) 4.541 14.255 ( 0.438 -0.000 -0.549) 0.703 14.304 ( 1.140 -0.000 0.280) 1.174 14.373 ( 1.326 -0.000 1.795) 2.232 14.509 ( -0.053 0.000 3.202) 3.203 15.331 ( -0.437 0.000 3.450) 3.478 15.538 ( 0.027 -0.000 -5.997) 5.997 23.702 ( -0.015 0.000 -0.357) 0.357 23.704 ( -0.131 0.000 0.283) 0.312 25.556 ( 1.449 -0.000 -0.157) 1.458 25.704 ( -0.092 0.000 3.748) 3.749 25.951 ( 1.136 -0.000 1.474) 1.861 25.970 ( 4.441 -0.000 0.776) 4.508 27.459 ( -4.340 0.000 -11.134) 11.950 27.565 ( -7.683 0.000 3.097) 8.284 ======================= Grid point 87 (40/47) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.901 ( 5.276 3.340 0.929) 6.313 1.005 ( 2.199 0.046 -2.691) 3.476 1.100 ( 9.201 9.204 -8.638) 15.620 1.261 ( 0.971 -0.521 4.517) 4.649 1.279 ( 5.524 -1.007 0.716) 5.660 1.320 ( 1.906 0.231 3.533) 4.021 1.432 ( 1.962 -2.897 3.731) 5.114 1.491 ( 1.529 -4.380 -0.812) 4.710 1.543 ( -1.443 -1.393 1.903) 2.765 1.669 ( -1.106 -0.135 -0.225) 1.137 1.770 ( -2.854 -3.909 -0.767) 4.900 1.796 ( -1.686 0.021 3.534) 3.916 1.881 ( -0.931 1.682 -2.338) 3.027 2.116 ( -4.487 1.859 1.861) 5.201 2.164 ( -0.242 -0.108 4.009) 4.018 2.180 ( -4.398 0.804 -0.452) 4.494 2.252 ( 0.406 -3.454 3.294) 4.790 2.277 ( 0.022 -3.417 -5.387) 6.379 2.325 ( 0.065 0.853 -1.474) 1.705 2.355 ( -0.331 0.651 -5.981) 6.026 2.366 ( -2.955 -0.358 -1.242) 3.225 2.426 ( -1.183 0.245 2.535) 2.809 2.528 ( 6.374 -0.024 -1.835) 6.633 2.566 ( 0.694 -2.236 -0.567) 2.409 2.607 ( 2.748 -0.039 0.165) 2.754 2.641 ( -0.553 2.290 -3.712) 4.396 2.706 ( -1.009 -1.896 1.350) 2.536 2.822 ( 1.753 4.385 0.856) 4.799 2.861 ( 3.169 0.611 2.260) 3.940 2.907 ( 2.198 -2.623 2.075) 4.002 2.954 ( -1.846 2.259 -0.254) 2.928 2.986 ( 0.228 1.479 -2.872) 3.238 3.055 ( 0.241 0.660 -2.241) 2.349 3.115 ( -3.327 4.160 -2.043) 5.705 3.166 ( -2.257 1.433 1.434) 3.034 3.201 ( -0.913 1.892 2.889) 3.572 3.239 ( 0.628 0.902 0.724) 1.316 3.298 ( 0.403 -2.426 -3.223) 4.054 3.419 ( 0.055 -2.459 1.079) 2.686 3.527 ( 4.082 -1.134 4.513) 6.190 3.592 ( 0.637 -1.944 3.131) 3.740 3.642 ( 0.879 -0.395 -1.272) 1.595 3.660 ( -0.483 -0.670 2.557) 2.687 3.719 ( -0.636 -1.292 2.956) 3.288 3.795 ( -4.383 -0.323 1.758) 4.734 3.982 ( -2.391 -0.851 -5.268) 5.847 4.081 ( -2.329 -0.236 -4.893) 5.424 4.229 ( 3.124 0.702 2.021) 3.786 4.268 ( 0.756 0.278 -2.678) 2.797 4.305 ( 2.079 1.029 1.627) 2.833 4.374 ( -1.128 1.376 -0.855) 1.974 4.457 ( -0.706 -0.394 -0.263) 0.850 4.580 ( 0.048 2.096 -2.158) 3.008 4.630 ( -1.051 -1.860 -0.167) 2.142 4.720 ( 1.381 -1.338 -2.744) 3.351 4.725 ( 1.300 0.238 -1.215) 1.795 4.829 ( -0.355 0.026 -0.158) 0.390 4.848 ( -2.515 2.492 5.159) 6.257 4.906 ( 0.671 0.398 -1.939) 2.090 5.052 ( -0.591 -2.842 2.901) 4.104 5.083 ( -1.445 0.985 1.505) 2.307 5.187 ( 0.429 -1.797 1.601) 2.445 5.292 ( -1.491 1.016 -4.403) 4.758 5.429 ( -0.474 -0.200 1.651) 1.729 5.807 ( 3.115 1.307 1.311) 3.623 5.865 ( 3.405 -0.646 -1.039) 3.618 6.139 ( -0.109 -0.115 -1.345) 1.354 6.201 ( 0.305 -0.628 1.760) 1.894 6.235 ( 1.331 0.524 -1.256) 1.903 6.349 ( 1.639 1.049 0.417) 1.990 6.760 ( -1.702 -0.892 -1.962) 2.746 6.835 ( 2.168 0.070 3.838) 4.408 7.002 ( -2.486 -0.977 2.575) 3.710 7.253 ( -6.394 6.974 -0.328) 9.467 7.411 ( 0.757 -0.881 -0.254) 1.189 7.471 ( -0.289 -4.671 -0.445) 4.701 7.882 ( 3.141 0.080 -3.643) 4.811 8.014 ( -7.664 -0.329 1.117) 7.752 10.654 ( 1.477 0.314 -4.432) 4.682 10.701 ( -0.725 0.184 4.105) 4.173 11.938 ( -2.331 -0.262 4.308) 4.905 12.005 ( 3.762 0.432 -5.738) 6.875 14.262 ( 0.741 0.444 -0.119) 0.872 14.317 ( 0.737 0.653 -0.388) 1.058 14.415 ( 1.569 -1.272 0.649) 2.121 14.496 ( -1.883 0.157 1.132) 2.203 15.358 ( 0.887 0.980 4.741) 4.922 15.514 ( -0.472 -1.361 -4.134) 4.378 23.701 ( 0.118 -0.028 -0.358) 0.378 23.704 ( -0.041 0.016 0.286) 0.289 25.577 ( 0.366 -0.742 -0.206) 0.853 25.680 ( -2.254 1.782 2.078) 3.546 25.945 ( 1.677 3.343 0.437) 3.766 26.076 ( 1.660 -4.679 0.062) 4.965 27.389 ( 1.307 -0.620 -8.880) 8.997 27.453 ( -5.747 0.987 5.540) 8.043 ======================= Grid point 88 (41/47) ======================= q-point: (-0.50 0.17 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.928 ( 4.200 10.213 2.811) 11.394 0.999 ( -1.769 4.288 4.538) 6.489 1.127 ( 6.057 4.800 -1.386) 7.852 1.226 ( -4.198 3.009 2.080) 5.568 1.280 ( -1.808 3.461 -0.653) 3.959 1.413 ( 4.860 0.285 1.474) 5.087 1.467 ( -0.805 -0.309 3.888) 3.982 1.533 ( -2.666 -2.458 -0.398) 3.648 1.576 ( 0.326 0.269 -5.151) 5.168 1.628 ( 1.207 1.383 -0.797) 2.001 1.758 ( 0.638 -1.515 -4.172) 4.484 1.820 ( 0.544 -2.434 3.060) 3.947 1.902 ( 0.440 0.006 4.242) 4.264 2.011 ( -3.258 -6.711 3.248) 8.136 2.122 ( -3.726 -0.217 -1.019) 3.869 2.187 ( -1.216 -2.951 2.862) 4.286 2.237 ( -2.222 -1.064 -2.093) 3.232 2.311 ( -0.022 -3.363 2.253) 4.048 2.330 ( -0.432 0.306 3.660) 3.698 2.352 ( -1.262 -2.536 0.191) 2.839 2.364 ( 3.272 -0.709 -3.774) 5.045 2.443 ( 0.080 -2.734 2.045) 3.415 2.511 ( -1.406 4.372 -4.492) 6.424 2.580 ( 2.358 4.910 -2.646) 6.056 2.633 ( -0.528 -2.132 -3.309) 3.971 2.698 ( -2.417 2.699 3.276) 4.884 2.704 ( 4.723 0.430 4.544) 6.568 2.756 ( -2.525 1.759 -0.566) 3.129 2.853 ( -5.177 0.838 -1.843) 5.559 2.905 ( 1.745 1.977 -0.871) 2.777 2.950 ( 2.034 -1.080 -2.400) 3.326 2.962 ( -3.417 2.044 -4.186) 5.777 3.018 ( 2.323 -0.127 2.036) 3.092 3.086 ( 3.600 1.087 -0.095) 3.761 3.131 ( -2.130 -1.120 2.865) 3.741 3.229 ( 2.165 0.808 1.635) 2.831 3.248 ( 1.514 0.624 0.750) 1.802 3.303 ( -0.364 -0.443 -2.482) 2.547 3.458 ( 1.869 -1.134 -0.297) 2.206 3.557 ( -0.001 3.253 0.416) 3.279 3.611 ( -1.889 -0.622 -2.188) 2.957 3.675 ( 1.337 -0.206 1.375) 1.928 3.678 ( 2.077 -0.099 1.180) 2.391 3.752 ( -0.744 -0.185 -0.241) 0.804 3.814 ( 4.756 -3.872 3.418) 7.021 3.973 ( 0.797 -2.860 -3.275) 4.420 4.019 ( -3.158 -3.474 -2.362) 5.256 4.257 ( 0.109 2.204 -0.832) 2.358 4.276 ( 1.861 0.379 1.402) 2.361 4.323 ( -0.354 3.041 0.495) 3.102 4.352 ( 1.556 0.392 -0.183) 1.614 4.443 ( -1.331 -0.636 0.836) 1.695 4.549 ( -0.403 0.695 -1.158) 1.409 4.579 ( -4.943 -1.573 -2.852) 5.920 4.671 ( -4.760 1.466 -2.451) 5.551 4.735 ( -0.245 -0.298 0.185) 0.428 4.815 ( 3.218 0.126 -3.116) 4.482 4.887 ( 2.738 -1.017 1.208) 3.161 4.952 ( 3.548 0.512 0.929) 3.703 5.026 ( -2.682 -0.288 2.241) 3.507 5.102 ( 0.486 -0.971 2.141) 2.400 5.224 ( -0.473 -3.403 1.306) 3.676 5.245 ( -0.856 1.699 -0.869) 2.092 5.434 ( -0.360 0.344 1.922) 1.986 5.848 ( 3.543 2.644 0.916) 4.515 5.916 ( 3.219 1.645 -0.455) 3.643 6.130 ( -0.529 -0.495 -1.037) 1.265 6.210 ( -1.055 -0.271 2.001) 2.278 6.232 ( 0.528 1.685 -1.564) 2.359 6.339 ( -0.908 2.272 1.333) 2.786 6.678 ( -6.070 -1.003 -4.176) 7.436 6.845 ( -3.055 1.487 1.108) 3.573 7.012 ( -0.631 -2.124 0.538) 2.280 7.097 ( -3.570 -1.346 -1.504) 4.101 7.426 ( -0.693 0.438 5.449) 5.510 7.513 ( 2.310 -2.716 -9.217) 9.883 7.870 ( -1.732 0.649 4.469) 4.837 8.023 ( 2.441 -5.344 0.386) 5.887 10.660 ( 1.356 0.603 -2.076) 2.551 10.702 ( -0.352 0.495 1.710) 1.815 11.927 ( -2.042 -0.280 5.921) 6.270 12.016 ( 1.746 1.368 -6.063) 6.456 14.270 ( 1.052 0.870 0.411) 1.425 14.319 ( 0.945 0.810 -0.954) 1.568 14.432 ( -1.316 0.729 0.252) 1.525 14.471 ( -0.995 -1.144 -0.969) 1.799 15.370 ( 1.180 2.005 1.776) 2.927 15.521 ( -0.353 -2.208 0.249) 2.250 23.703 ( 0.219 -0.007 -0.302) 0.373 23.705 ( 0.047 0.048 0.271) 0.279 25.579 ( -1.264 -1.134 -0.262) 1.718 25.621 ( -2.686 1.332 1.049) 3.176 25.945 ( 1.762 2.747 1.042) 3.426 26.119 ( -0.124 -1.499 -3.529) 3.836 27.407 ( -1.392 -0.819 6.826) 7.015 27.429 ( 3.273 -3.139 -4.888) 6.668 ======================= Grid point 89 (42/47) ======================= q-point: (-0.33 0.17 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( -1.418 8.203 5.212) 9.822 0.894 ( -4.271 6.916 5.212) 9.656 1.086 ( -3.119 7.432 3.412) 8.753 1.177 ( 2.879 4.545 -5.005) 7.348 1.209 ( -1.044 6.284 0.586) 6.397 1.328 ( -3.649 4.575 -5.589) 8.092 1.428 ( -1.946 2.360 3.618) 4.738 1.481 ( -2.207 -2.442 -0.221) 3.299 1.640 ( 2.406 -2.204 -3.608) 4.865 1.717 ( 3.633 1.312 2.849) 4.800 1.763 ( -0.617 -3.414 0.013) 3.469 1.854 ( 6.438 -0.098 -0.735) 6.480 1.940 ( -1.357 2.790 4.130) 5.165 2.055 ( -4.114 -4.703 -1.952) 6.546 2.083 ( -0.671 -0.324 6.263) 6.308 2.182 ( -1.097 -1.327 0.983) 1.982 2.268 ( -4.238 4.791 10.215) 12.052 2.285 ( 1.610 -1.132 1.976) 2.789 2.314 ( -0.092 8.158 -14.009) 16.212 2.369 ( -0.380 1.168 0.032) 1.229 2.409 ( 3.812 -4.715 -3.018) 6.773 2.439 ( 2.239 -2.521 -1.814) 3.829 2.500 ( -0.857 -1.403 -1.170) 2.018 2.570 ( 1.173 -5.512 3.726) 6.756 2.614 ( -2.743 -0.100 0.973) 2.912 2.645 ( -1.881 -2.710 3.851) 5.071 2.697 ( -3.356 -1.708 -4.376) 5.773 2.772 ( -1.544 -4.277 -2.766) 5.323 2.788 ( 1.529 2.015 2.074) 3.271 2.891 ( -2.180 -1.536 -0.477) 2.709 2.947 ( 3.876 2.143 -2.892) 5.289 2.984 ( 0.707 -0.024 3.458) 3.530 3.064 ( 2.968 1.394 3.432) 4.746 3.120 ( 0.471 0.006 0.673) 0.822 3.156 ( 2.675 -0.095 0.653) 2.755 3.217 ( -0.947 0.346 -3.404) 3.550 3.258 ( -2.129 1.920 -1.349) 3.169 3.282 ( -0.670 0.587 2.076) 2.259 3.495 ( 0.967 0.610 -0.823) 1.408 3.505 ( -0.255 1.962 -3.170) 3.737 3.600 ( 1.919 0.744 0.412) 2.099 3.672 ( -0.983 1.429 2.154) 2.765 3.706 ( 2.073 2.554 -2.599) 4.192 3.758 ( -0.096 -0.126 0.482) 0.507 3.947 ( 5.799 -3.476 -1.813) 7.000 3.991 ( 0.350 -1.845 1.096) 2.174 4.088 ( 1.898 -5.980 -1.078) 6.366 4.182 ( -4.636 2.094 0.214) 5.092 4.291 ( 0.124 0.447 -0.012) 0.464 4.312 ( 2.124 0.806 0.552) 2.338 4.354 ( -1.139 -0.155 -1.634) 1.998 4.442 ( -0.696 1.108 1.534) 2.016 4.476 ( -3.803 -0.898 -0.784) 3.986 4.557 ( -1.248 -0.392 -4.260) 4.456 4.590 ( 0.479 0.202 1.196) 1.304 4.710 ( -2.960 -0.015 0.579) 3.016 4.874 ( 3.563 -0.155 -0.637) 3.623 4.935 ( 0.618 -1.919 -1.564) 2.551 4.999 ( 1.996 1.105 0.770) 2.408 5.022 ( 0.844 0.394 1.624) 1.872 5.122 ( 0.001 -0.646 1.258) 1.414 5.189 ( -2.010 1.866 -0.638) 2.816 5.292 ( 1.958 -4.316 1.784) 5.064 5.416 ( -2.345 -0.621 0.917) 2.594 5.883 ( 3.907 4.060 1.068) 5.735 5.933 ( 2.230 4.023 -0.226) 4.605 6.126 ( 0.003 -0.380 -0.428) 0.572 6.187 ( -2.096 0.578 0.911) 2.358 6.208 ( 0.771 2.447 -1.911) 3.199 6.285 ( -2.747 2.546 1.192) 3.930 6.572 ( -4.407 -0.687 -0.961) 4.563 6.703 ( -7.487 2.180 -3.528) 8.559 7.056 ( 2.125 -3.755 -1.288) 4.503 7.114 ( -1.710 -5.823 0.863) 6.130 7.427 ( -1.114 1.892 7.900) 8.199 7.495 ( 0.109 1.319 -11.384) 11.460 7.962 ( 6.109 -6.094 5.692) 10.338 8.136 ( 0.340 -8.534 0.471) 8.554 10.668 ( 0.639 0.620 0.915) 1.277 10.692 ( -0.108 0.590 -1.108) 1.260 11.923 ( -1.319 0.724 6.698) 6.865 11.986 ( 0.047 1.449 -6.553) 6.711 14.285 ( 1.694 1.278 0.635) 2.215 14.330 ( 2.059 0.963 -0.836) 2.422 14.375 ( -2.642 1.866 -0.394) 3.259 14.445 ( -2.973 -0.559 -1.773) 3.507 15.397 ( 3.992 1.142 0.143) 4.155 15.531 ( -2.247 -1.519 2.463) 3.664 23.706 ( 0.178 0.041 -0.165) 0.246 23.706 ( 0.050 0.065 0.172) 0.190 25.553 ( -1.365 0.603 -0.090) 1.495 25.579 ( -2.558 -1.217 -0.011) 2.833 25.953 ( 1.973 3.150 2.397) 4.423 26.070 ( -2.031 2.791 -5.404) 6.412 27.482 ( 2.004 -5.005 8.510) 10.074 27.528 ( 3.559 -6.331 -4.637) 8.616 ======================= Grid point 90 (43/47) ======================= q-point: (-0.17 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 39 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.786 ( 1.820 3.731 -9.597) 10.456 0.786 ( -1.820 3.731 9.597) 10.456 1.025 ( -0.228 6.446 -14.562) 15.927 1.025 ( 0.228 6.446 14.562) 15.927 1.206 ( -2.791 3.415 -1.825) 4.773 1.206 ( 2.791 3.415 1.825) 4.773 1.437 ( -1.784 2.232 -2.009) 3.494 1.437 ( 1.784 2.232 2.009) 3.494 1.695 ( 1.706 -1.583 -2.220) 3.216 1.695 ( -1.706 -1.583 2.220) 3.216 1.835 ( -4.543 3.693 -1.402) 6.020 1.835 ( 4.543 3.693 1.402) 6.020 1.997 ( -3.576 -2.485 -5.124) 6.725 1.997 ( 3.576 -2.485 5.124) 6.725 2.082 ( 0.555 7.240 -19.345) 20.663 2.082 ( -0.555 7.240 19.345) 20.663 2.212 ( 1.325 0.628 -3.271) 3.585 2.212 ( -1.325 0.628 3.271) 3.585 2.354 ( 1.524 -0.637 -1.104) 1.987 2.354 ( -1.524 -0.637 1.104) 1.987 2.477 ( -0.569 -2.644 -3.092) 4.108 2.477 ( 0.569 -2.644 3.093) 4.108 2.548 ( 0.245 0.202 -1.802) 1.829 2.548 ( -0.245 0.202 1.802) 1.829 2.680 ( 0.648 -3.006 -4.995) 5.866 2.680 ( -0.648 -3.006 4.995) 5.866 2.748 ( -3.094 -6.934 -5.504) 9.378 2.748 ( 3.094 -6.934 5.504) 9.378 2.849 ( 2.559 -0.075 -2.603) 3.651 2.849 ( -2.559 -0.075 2.603) 3.651 2.983 ( 2.836 -0.622 -5.124) 5.890 2.983 ( -2.836 -0.622 5.124) 5.890 3.108 ( -1.418 2.027 -3.024) 3.907 3.108 ( 1.418 2.027 3.024) 3.907 3.197 ( -0.473 -0.294 -2.993) 3.045 3.197 ( 0.473 -0.294 2.993) 3.045 3.222 ( -2.252 1.100 -3.388) 4.215 3.222 ( 2.252 1.100 3.388) 4.215 3.477 ( 0.875 2.019 -2.980) 3.705 3.477 ( -0.875 2.019 2.980) 3.705 3.636 ( 0.461 1.357 -1.336) 1.959 3.636 ( -0.461 1.357 1.336) 1.959 3.716 ( -1.422 1.843 -2.110) 3.142 3.716 ( 1.422 1.843 2.110) 3.142 4.028 ( -1.826 -0.953 -1.714) 2.679 4.028 ( 1.826 -0.953 1.714) 2.679 4.143 ( -1.851 -2.733 -2.366) 4.061 4.143 ( 1.851 -2.733 2.366) 4.061 4.319 ( -1.839 -0.590 -1.319) 2.339 4.319 ( 1.839 -0.590 1.319) 2.339 4.354 ( -3.314 1.024 -0.538) 3.510 4.354 ( 3.314 1.024 0.538) 3.510 4.515 ( -2.126 -2.214 -1.019) 3.235 4.515 ( 2.126 -2.214 1.019) 3.235 4.643 ( -1.470 0.534 -1.552) 2.203 4.643 ( 1.470 0.534 1.552) 2.203 4.929 ( -1.858 -0.482 -2.155) 2.886 4.929 ( 1.858 -0.482 2.155) 2.886 5.021 ( -0.898 0.837 -1.211) 1.724 5.021 ( 0.898 0.837 1.211) 1.724 5.132 ( -1.108 1.465 -0.341) 1.868 5.132 ( 1.108 1.465 0.341) 1.868 5.402 ( 0.281 -5.714 -3.272) 6.591 5.402 ( -0.281 -5.714 3.272) 6.591 5.880 ( -0.579 6.921 -2.053) 7.242 5.880 ( 0.579 6.921 2.053) 7.242 6.138 ( -1.589 0.819 -0.621) 1.892 6.138 ( 1.589 0.819 0.621) 1.892 6.207 ( -1.612 1.548 0.090) 2.237 6.207 ( 1.612 1.548 -0.090) 2.237 6.566 ( -2.623 0.592 -3.664) 4.545 6.566 ( 2.623 0.592 3.664) 4.545 7.144 ( -2.258 -4.925 0.086) 5.419 7.144 ( 2.258 -4.925 -0.086) 5.419 7.420 ( 0.508 3.188 -8.535) 9.125 7.420 ( -0.508 3.188 8.535) 9.125 8.200 ( -5.458 -9.602 -0.216) 11.047 8.200 ( 5.458 -9.602 0.216) 11.047 10.678 ( 0.969 0.101 -5.679) 5.762 10.678 ( -0.969 0.101 5.679) 5.762 11.933 ( -0.502 1.168 -6.367) 6.492 11.933 ( 0.502 1.168 6.367) 6.492 14.302 ( -1.678 2.423 -0.360) 2.969 14.302 ( 1.678 2.423 0.360) 2.969 14.375 ( -2.964 0.104 0.076) 2.967 14.375 ( 2.964 0.104 -0.076) 2.967 15.482 ( 2.785 -0.262 -2.304) 3.624 15.482 ( -2.785 -0.262 2.304) 3.624 23.706 ( 0.074 0.055 -0.323) 0.336 23.706 ( -0.074 0.055 0.323) 0.336 25.548 ( -1.255 -0.264 -0.379) 1.337 25.548 ( 1.255 -0.264 0.379) 1.337 25.962 ( -1.220 4.194 -4.712) 6.425 25.962 ( 1.220 4.194 4.712) 6.425 27.624 ( -0.591 -7.604 -4.229) 8.721 27.624 ( 0.591 -7.604 4.229) 8.721 ======================= Grid point 94 (44/47) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 47 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( 5.425 -0.000 8.933) 10.452 1.057 ( 4.223 -0.000 -2.586) 4.952 1.263 ( -3.339 0.000 1.205) 3.550 1.310 ( -2.522 0.000 -2.739) 3.723 1.336 ( 6.848 -0.000 1.258) 6.963 1.343 ( 6.325 -0.000 -4.797) 7.938 1.443 ( 0.815 -0.000 4.510) 4.583 1.473 ( -1.597 0.000 1.956) 2.525 1.610 ( 7.711 -0.000 -0.232) 7.714 1.619 ( -2.780 0.000 -0.900) 2.922 1.746 ( 3.583 -0.000 4.244) 5.554 1.803 ( -0.442 0.000 2.589) 2.626 1.829 ( -3.067 0.000 -0.865) 3.187 1.967 ( -10.050 0.000 2.346) 10.320 2.108 ( -4.125 0.000 -1.786) 4.495 2.213 ( 0.235 -0.000 9.005) 9.008 2.224 ( -1.152 0.000 -0.471) 1.245 2.238 ( -1.430 0.000 0.025) 1.430 2.242 ( -4.310 0.000 -3.858) 5.784 2.334 ( 1.106 -0.000 1.425) 1.804 2.362 ( 3.790 -0.000 -7.886) 8.750 2.412 ( -1.644 0.000 2.249) 2.786 2.557 ( 0.019 -0.000 -1.441) 1.441 2.610 ( 0.066 -0.000 -5.452) 5.453 2.671 ( -0.181 0.000 1.128) 1.142 2.697 ( 6.813 -0.000 2.652) 7.311 2.733 ( 1.743 -0.000 4.663) 4.978 2.828 ( -5.129 0.000 -0.623) 5.166 2.853 ( -1.326 0.000 -6.367) 6.503 2.910 ( 0.277 -0.000 1.814) 1.835 2.914 ( -1.038 0.000 -6.372) 6.456 3.011 ( -1.829 0.000 -4.080) 4.471 3.056 ( -4.288 0.000 0.320) 4.300 3.079 ( 5.679 -0.000 2.064) 6.043 3.146 ( -1.858 0.000 2.829) 3.384 3.244 ( -1.809 0.000 2.071) 2.750 3.252 ( 1.607 -0.000 5.484) 5.715 3.283 ( 3.304 -0.000 -4.321) 5.439 3.431 ( 3.233 -0.000 -0.812) 3.334 3.579 ( -2.873 0.000 0.148) 2.876 3.620 ( 0.735 -0.000 3.884) 3.953 3.670 ( 1.525 -0.000 2.945) 3.316 3.671 ( 4.648 -0.000 -0.863) 4.727 3.742 ( 1.547 -0.000 4.599) 4.852 3.764 ( 1.749 -0.000 1.951) 2.620 3.916 ( -0.319 0.000 -8.650) 8.655 3.986 ( -3.828 0.000 -2.957) 4.837 4.265 ( 1.090 -0.000 -4.391) 4.524 4.295 ( 0.432 -0.000 0.905) 1.002 4.355 ( -0.844 0.000 -1.146) 1.423 4.388 ( 3.061 -0.000 5.058) 5.912 4.434 ( -0.898 0.000 1.569) 1.808 4.544 ( -2.771 0.000 -8.121) 8.581 4.566 ( -3.044 0.000 0.381) 3.068 4.706 ( -0.589 0.000 -0.151) 0.608 4.714 ( -3.649 0.000 0.768) 3.729 4.839 ( 2.697 -0.000 -5.601) 6.217 4.861 ( 1.880 -0.000 -1.679) 2.520 4.958 ( 3.291 -0.000 1.932) 3.816 5.009 ( -2.545 0.000 6.513) 6.992 5.097 ( 0.233 -0.000 3.094) 3.102 5.182 ( 0.230 -0.000 -0.642) 0.682 5.265 ( -0.920 0.000 -0.985) 1.348 5.440 ( 0.062 -0.000 3.015) 3.016 5.882 ( 3.253 -0.000 0.784) 3.346 5.933 ( 4.483 -0.000 -0.912) 4.574 6.122 ( -0.548 0.000 -1.961) 2.036 6.206 ( -0.823 0.000 3.048) 3.157 6.255 ( 1.343 -0.000 -1.822) 2.264 6.373 ( -0.347 0.000 1.139) 1.191 6.665 ( -5.838 0.000 -3.497) 6.805 6.858 ( -2.093 0.000 2.094) 2.960 6.974 ( -1.342 0.000 3.238) 3.505 7.106 ( -9.410 0.000 -4.849) 10.586 7.433 ( -0.018 0.000 7.419) 7.419 7.464 ( 3.807 -0.000 -9.190) 9.947 7.902 ( -4.965 0.000 5.209) 7.197 7.933 ( 2.939 -0.000 -2.801) 4.060 10.669 ( 2.218 -0.000 -4.662) 5.163 10.709 ( -0.737 0.000 4.142) 4.207 11.924 ( -1.621 0.000 6.308) 6.513 12.034 ( 2.151 -0.000 -6.977) 7.301 14.283 ( 1.174 -0.000 0.391) 1.238 14.332 ( 0.884 -0.000 -1.295) 1.569 14.432 ( 0.714 -0.000 0.028) 0.714 14.460 ( -2.331 0.000 0.384) 2.363 15.410 ( 0.614 -0.000 6.632) 6.660 15.476 ( 0.047 -0.000 -4.641) 4.642 23.703 ( 0.268 -0.000 -0.386) 0.470 23.706 ( 0.048 -0.000 0.320) 0.323 25.565 ( -1.005 0.000 -0.205) 1.025 25.644 ( -3.602 0.000 1.705) 3.985 26.004 ( 1.161 -0.000 2.318) 2.593 26.068 ( 2.057 -0.000 -4.076) 4.566 27.387 ( 2.830 -0.000 -7.018) 7.567 27.403 ( -3.478 0.000 7.063) 7.873 ======================= Grid point 95 (45/47) ======================= q-point: (-0.50 0.33 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( -0.540 6.693 -0.243) 6.720 1.077 ( -1.985 6.196 3.060) 7.190 1.230 ( -0.536 1.776 3.428) 3.898 1.264 ( 1.031 -0.991 -2.507) 2.886 1.324 ( 1.738 8.273 0.594) 8.475 1.381 ( -1.099 2.709 4.037) 4.984 1.469 ( -2.828 -1.179 -0.838) 3.177 1.508 ( -1.735 5.696 -3.319) 6.817 1.569 ( 3.604 -3.427 0.539) 5.003 1.702 ( 1.240 0.269 0.295) 1.302 1.784 ( 3.519 2.667 1.077) 4.544 1.836 ( 2.677 -2.401 0.687) 3.661 1.889 ( -0.045 -5.857 -1.062) 5.952 1.970 ( 6.443 -5.091 9.144) 12.290 2.034 ( -4.878 -1.289 -2.353) 5.567 2.140 ( -2.036 1.927 -1.035) 2.988 2.214 ( 0.096 -2.100 3.224) 3.849 2.241 ( 0.461 -4.417 -0.821) 4.516 2.299 ( -1.027 -3.937 4.559) 6.111 2.369 ( 2.104 -0.598 0.520) 2.249 2.407 ( 2.241 -1.053 -1.044) 2.687 2.426 ( 2.717 -2.205 -1.249) 3.715 2.524 ( -1.393 2.641 -2.204) 3.711 2.560 ( -5.529 -1.908 -2.771) 6.472 2.625 ( -2.738 6.456 -7.411) 10.203 2.657 ( -5.668 1.054 -1.754) 6.026 2.689 ( -3.406 2.397 4.156) 5.883 2.744 ( -3.906 1.573 0.009) 4.211 2.826 ( 0.020 -0.082 0.650) 0.655 2.869 ( -1.818 -0.703 -3.107) 3.668 2.970 ( 2.464 -0.735 -2.372) 3.498 2.990 ( 6.270 1.293 -0.972) 6.476 3.066 ( -4.050 -0.637 3.540) 5.417 3.080 ( 3.279 -0.369 5.333) 6.272 3.207 ( 1.853 -1.042 -3.773) 4.330 3.221 ( 0.728 1.608 3.594) 4.004 3.283 ( -1.407 0.556 1.115) 1.879 3.310 ( 1.437 0.982 -1.663) 2.407 3.491 ( 1.698 0.501 -0.283) 1.792 3.528 ( -0.715 -0.837 -0.981) 1.474 3.623 ( 0.253 0.719 1.946) 2.090 3.708 ( 0.576 1.552 1.233) 2.064 3.735 ( 2.576 -0.185 0.457) 2.623 3.741 ( 0.051 0.143 -0.099) 0.182 3.879 ( 5.100 -1.458 -1.297) 5.461 3.932 ( 0.730 -4.706 -0.748) 4.820 3.972 ( 3.408 -1.467 -1.081) 3.865 4.214 ( -6.192 0.567 -2.717) 6.785 4.274 ( 0.197 -0.990 -3.704) 3.839 4.320 ( -2.037 0.197 0.268) 2.064 4.411 ( -0.299 3.278 2.490) 4.128 4.457 ( -0.002 -0.128 2.856) 2.858 4.479 ( -0.910 0.689 -1.962) 2.270 4.550 ( 2.062 -0.589 -3.899) 4.450 4.623 ( -2.826 2.227 0.301) 3.611 4.692 ( -3.196 -1.400 1.537) 3.813 4.871 ( 2.473 -0.130 -1.839) 3.084 4.892 ( 1.931 -1.395 -2.926) 3.773 5.006 ( 0.989 -0.012 0.765) 1.250 5.021 ( -0.351 -0.576 4.236) 4.290 5.119 ( 1.120 0.534 3.326) 3.550 5.197 ( 0.807 -0.461 -3.004) 3.145 5.258 ( 1.545 0.203 2.149) 2.655 5.428 ( -2.832 0.743 1.477) 3.279 5.932 ( 2.974 0.760 0.230) 3.078 5.986 ( 1.774 0.958 -0.303) 2.038 6.117 ( 1.246 -0.258 -1.973) 2.348 6.193 ( -2.229 0.076 2.967) 3.712 6.266 ( 2.188 1.758 -2.954) 4.075 6.343 ( -2.506 1.836 2.035) 3.714 6.565 ( -3.281 -0.010 -0.102) 3.283 6.741 ( -8.871 0.897 -3.431) 9.554 6.983 ( -0.159 -2.099 1.268) 2.457 7.011 ( -1.566 -2.681 -1.282) 3.359 7.457 ( -0.444 0.833 7.365) 7.425 7.489 ( 2.304 -0.970 -9.297) 9.627 7.884 ( 0.323 -0.881 6.462) 6.530 7.974 ( -0.145 -4.627 -3.111) 5.578 10.685 ( 1.992 0.592 -3.489) 4.061 10.709 ( -0.912 0.543 3.103) 3.279 11.937 ( -0.381 0.401 7.591) 7.612 12.016 ( 0.282 0.849 -7.732) 7.784 14.308 ( 1.694 0.568 0.884) 1.994 14.342 ( 1.399 0.271 -1.690) 2.211 14.413 ( -2.088 1.124 0.604) 2.447 14.432 ( -1.476 -0.502 -0.812) 1.758 15.429 ( 1.389 1.651 2.402) 3.229 15.483 ( -0.530 -2.289 -0.612) 2.428 23.706 ( 0.270 0.016 -0.370) 0.459 23.708 ( 0.014 0.035 0.343) 0.345 25.547 ( -0.835 -0.362 -0.249) 0.944 25.584 ( -3.033 0.549 0.923) 3.218 26.020 ( 1.651 2.462 2.907) 4.151 26.085 ( 0.346 -0.933 -4.859) 4.960 27.404 ( -1.092 -1.697 7.710) 7.970 27.420 ( 2.397 -2.630 -6.271) 7.210 ======================= Grid point 96 (46/47) ======================= q-point: (-0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 41 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.958 ( 1.586 9.165 -3.809) 10.051 0.958 ( -1.586 9.165 3.809) 10.051 1.220 ( -4.235 8.992 -4.977) 11.115 1.220 ( 4.235 8.992 4.977) 11.115 1.281 ( 1.444 2.561 -3.935) 4.912 1.281 ( -1.444 2.561 3.935) 4.912 1.441 ( -0.684 0.166 -3.243) 3.318 1.441 ( 0.684 0.166 3.243) 3.318 1.669 ( 0.983 -0.976 -1.715) 2.204 1.669 ( -0.983 -0.976 1.715) 2.204 1.881 ( -6.135 0.585 -3.414) 7.045 1.881 ( 6.135 0.585 3.414) 7.045 1.946 ( -1.621 -2.267 -0.730) 2.881 1.946 ( 1.621 -2.267 0.730) 2.881 2.109 ( -2.443 -3.184 -2.125) 4.541 2.109 ( 2.443 -3.184 2.125) 4.541 2.291 ( 1.590 -1.825 -2.130) 3.224 2.291 ( -1.590 -1.825 2.130) 3.224 2.386 ( -2.366 1.504 -6.693) 7.256 2.386 ( 2.366 1.504 6.693) 7.256 2.425 ( 1.515 3.348 -2.786) 4.612 2.425 ( -1.515 3.348 2.786) 4.612 2.496 ( -3.668 -4.157 -4.429) 7.096 2.496 ( 3.668 -4.157 4.429) 7.096 2.557 ( -5.686 -4.597 0.370) 7.321 2.557 ( 5.686 -4.597 -0.370) 7.321 2.670 ( -0.742 1.612 -5.469) 5.750 2.670 ( 0.742 1.612 5.469) 5.750 2.848 ( -0.842 -0.703 -1.815) 2.121 2.848 ( 0.842 -0.703 1.815) 2.121 3.003 ( 2.609 1.257 -3.261) 4.361 3.003 ( -2.609 1.257 3.261) 4.361 3.111 ( -0.454 -1.028 -3.256) 3.445 3.111 ( 0.454 -1.028 3.256) 3.445 3.213 ( -1.486 0.432 -6.107) 6.300 3.213 ( 1.486 0.432 6.107) 6.300 3.268 ( -2.880 2.692 -1.650) 4.273 3.268 ( 2.880 2.692 1.650) 4.273 3.507 ( -0.891 0.692 -3.200) 3.393 3.507 ( 0.891 0.692 3.200) 3.393 3.664 ( -1.397 1.211 -2.191) 2.867 3.664 ( 1.397 1.211 2.191) 2.867 3.747 ( 1.587 0.542 -2.773) 3.240 3.747 ( -1.587 0.542 2.773) 3.240 3.975 ( 1.935 -3.644 -3.128) 5.178 3.975 ( -1.935 -3.644 3.128) 5.178 4.085 ( -3.456 -1.597 0.765) 3.884 4.085 ( 3.456 -1.597 -0.765) 3.884 4.294 ( 1.270 -1.249 -2.824) 3.339 4.294 ( -1.270 -1.249 2.824) 3.339 4.397 ( -0.741 2.282 -2.351) 3.359 4.397 ( 0.741 2.282 2.351) 3.359 4.511 ( -2.598 1.436 -1.169) 3.190 4.511 ( 2.598 1.436 1.169) 3.190 4.643 ( 0.368 -0.465 -2.046) 2.130 4.643 ( -0.368 -0.465 2.046) 2.130 4.911 ( -0.823 -1.136 -0.777) 1.603 4.911 ( 0.823 -1.136 0.777) 1.603 5.024 ( 0.420 -0.555 -1.302) 1.477 5.024 ( -0.420 -0.555 1.302) 1.477 5.157 ( -2.189 1.006 -2.186) 3.253 5.157 ( 2.189 1.006 2.186) 3.253 5.344 ( -2.612 -0.148 -2.910) 3.913 5.344 ( 2.612 -0.148 2.910) 3.913 5.970 ( -0.562 1.408 -1.559) 2.175 5.970 ( 0.562 1.408 1.559) 2.175 6.152 ( 1.518 0.346 -1.189) 1.959 6.152 ( -1.518 0.346 1.189) 1.959 6.269 ( 2.919 3.227 -2.627) 5.083 6.269 ( -2.919 3.227 2.627) 5.083 6.581 ( -4.368 0.665 -4.118) 6.040 6.581 ( 4.368 0.665 4.118) 6.040 7.032 ( 0.863 -4.362 -2.035) 4.890 7.032 ( -0.863 -4.362 2.035) 4.890 7.471 ( 0.830 1.151 -9.221) 9.330 7.471 ( -0.830 1.151 9.221) 9.330 7.995 ( -2.374 -6.927 -5.209) 8.986 7.995 ( 2.374 -6.927 5.209) 8.986 10.692 ( 1.317 0.934 -4.434) 4.719 10.692 ( -1.317 0.934 4.434) 4.719 11.964 ( -0.377 1.286 -7.691) 7.806 11.964 ( 0.377 1.286 7.691) 7.806 14.339 ( -1.816 0.601 -1.420) 2.382 14.339 ( 1.816 0.601 1.420) 2.382 14.390 ( -2.108 1.149 -1.001) 2.601 14.390 ( 2.108 1.149 1.001) 2.601 15.470 ( 0.209 -0.693 -3.673) 3.744 15.470 ( -0.209 -0.693 3.673) 3.744 23.708 ( 0.125 0.055 -0.357) 0.382 23.708 ( -0.125 0.055 0.357) 0.382 25.546 ( 0.819 0.085 -0.440) 0.934 25.546 ( -0.819 0.085 0.440) 0.934 26.041 ( -0.865 2.289 -5.955) 6.439 26.041 ( 0.865 2.289 5.955) 6.439 27.466 ( 0.798 -5.254 -7.071) 8.845 27.466 ( -0.798 -5.254 7.071) 8.845 ======================= Grid point 103 (47/47) ======================= q-point: (-0.50 0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 6.24e-05 2.01e-04 2.01e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 25 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( 1.380 -0.000 -5.780) 5.943 1.095 ( -1.380 -0.000 5.780) 5.943 1.223 ( 0.914 -0.000 -2.284) 2.460 1.223 ( -0.914 -0.000 2.284) 2.460 1.402 ( 0.636 -0.000 -3.923) 3.974 1.402 ( -0.636 -0.000 3.923) 3.974 1.515 ( -1.798 0.000 -2.327) 2.941 1.515 ( 1.798 -0.000 2.327) 2.941 1.626 ( -6.323 -0.000 -0.904) 6.387 1.626 ( 6.323 -0.000 0.904) 6.387 1.841 ( -0.482 -0.000 -1.857) 1.919 1.841 ( 0.482 -0.000 1.857) 1.919 1.909 ( -6.023 -0.000 -2.709) 6.604 1.909 ( 6.023 -0.000 2.709) 6.604 2.107 ( -5.642 -0.000 0.247) 5.648 2.107 ( 5.642 -0.000 -0.247) 5.648 2.229 ( -1.155 -0.000 -1.892) 2.217 2.229 ( 1.155 -0.000 1.892) 2.217 2.330 ( -7.441 -0.000 -3.540) 8.240 2.330 ( 7.441 -0.000 3.540) 8.240 2.416 ( 0.132 -0.000 -6.616) 6.617 2.416 ( -0.132 -0.000 6.616) 6.617 2.482 ( 5.243 -0.000 -5.326) 7.474 2.482 ( -5.243 -0.000 5.326) 7.474 2.607 ( 2.663 -0.000 -8.125) 8.550 2.607 ( -2.663 -0.000 8.125) 8.550 2.704 ( -0.231 -0.000 -4.354) 4.360 2.704 ( 0.231 -0.000 4.354) 4.360 2.826 ( -1.204 -0.000 -0.567) 1.331 2.826 ( 1.204 -0.000 0.567) 1.331 3.003 ( 3.720 -0.000 -3.022) 4.793 3.003 ( -3.720 -0.000 3.022) 4.793 3.141 ( -5.471 -0.000 0.384) 5.485 3.141 ( 5.471 -0.000 -0.384) 5.485 3.176 ( -5.875 -0.000 -4.238) 7.244 3.176 ( 5.875 -0.000 4.238) 7.244 3.308 ( -0.963 -0.000 -4.034) 4.148 3.308 ( 0.963 -0.000 4.034) 4.148 3.514 ( -0.083 -0.000 -2.341) 2.342 3.514 ( 0.083 -0.000 2.341) 2.342 3.680 ( -3.380 -0.000 -3.234) 4.678 3.680 ( 3.380 -0.000 3.234) 4.678 3.751 ( 1.056 -0.000 -3.300) 3.465 3.751 ( -1.056 -0.000 3.300) 3.465 3.920 ( -0.330 -0.000 -0.079) 0.339 3.920 ( 0.330 -0.000 0.079) 0.339 4.070 ( -8.082 -0.000 -0.580) 8.103 4.070 ( 8.082 -0.000 0.580) 8.103 4.276 ( 2.879 -0.000 -4.072) 4.987 4.276 ( -2.879 -0.000 4.072) 4.987 4.432 ( 0.694 -0.000 -3.451) 3.521 4.432 ( -0.694 -0.000 3.451) 3.521 4.536 ( -2.691 -0.000 -1.390) 3.029 4.536 ( 2.691 -0.000 1.390) 3.029 4.632 ( 3.265 -0.000 -2.912) 4.375 4.632 ( -3.265 -0.000 2.912) 4.375 4.893 ( -1.136 -0.000 -0.572) 1.272 4.893 ( 1.136 -0.000 0.572) 1.272 5.014 ( 1.418 -0.000 -3.160) 3.463 5.014 ( -1.418 -0.000 3.160) 3.463 5.173 ( -1.913 -0.000 -3.395) 3.897 5.173 ( 1.913 -0.000 3.395) 3.897 5.349 ( -6.308 -0.000 -0.531) 6.330 5.349 ( 6.308 -0.000 0.531) 6.330 5.979 ( -2.011 -0.000 -0.069) 2.012 5.979 ( 2.011 -0.000 0.069) 2.012 6.155 ( 3.316 -0.000 -2.378) 4.080 6.155 ( -3.316 -0.000 2.378) 4.080 6.313 ( 3.267 -0.000 -3.315) 4.654 6.313 ( -3.267 -0.000 3.315) 4.654 6.590 ( -4.907 -0.000 -4.108) 6.400 6.590 ( 4.907 -0.000 4.108) 6.400 6.976 ( 0.010 -0.000 -2.157) 2.157 6.976 ( -0.010 -0.000 2.157) 2.157 7.481 ( 1.671 -0.000 -8.815) 8.972 7.481 ( -1.671 -0.000 8.815) 8.972 7.915 ( -0.576 -0.000 -6.939) 6.963 7.915 ( 0.576 -0.000 6.939) 6.963 10.705 ( 1.654 -0.000 -3.775) 4.122 10.705 ( -1.654 -0.000 3.775) 4.122 11.980 ( -0.438 -0.000 -8.318) 8.329 11.980 ( 0.438 -0.000 8.318) 8.329 14.343 ( -0.884 -0.000 -1.745) 1.956 14.343 ( 0.884 -0.000 1.745) 1.956 14.406 ( -0.501 -0.000 -1.074) 1.185 14.406 ( 0.501 -0.000 1.074) 1.185 15.460 ( 0.781 -0.000 -4.789) 4.853 15.460 ( -0.781 -0.000 4.789) 4.853 23.709 ( 0.144 -0.000 -0.370) 0.397 23.709 ( -0.144 -0.000 0.370) 0.397 25.548 ( -1.334 -0.000 0.433) 1.402 25.548 ( 1.334 -0.000 -0.433) 1.402 26.065 ( 0.209 -0.000 -5.364) 5.368 26.065 ( -0.209 -0.000 5.364) 5.368 27.405 ( 1.402 -0.000 -7.372) 7.504 27.405 ( -1.402 -0.000 7.372) 7.504 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/13824 10.0 31.524 49.274 38.171 -0.000 -0.077 0.000 3/13824 20.0 5.449 8.316 7.059 -0.000 -0.050 -0.000 3/13824 30.0 2.433 3.601 3.275 -0.000 -0.048 -0.000 3/13824 40.0 1.522 2.195 2.095 -0.000 -0.037 -0.000 3/13824 50.0 1.114 1.570 1.550 -0.000 -0.029 -0.000 3/13824 60.0 0.888 1.226 1.241 -0.000 -0.023 -0.000 3/13824 70.0 0.745 1.011 1.043 -0.000 -0.018 -0.000 3/13824 80.0 0.646 0.864 0.906 -0.000 -0.015 -0.000 3/13824 90.0 0.573 0.756 0.804 -0.000 -0.013 -0.000 3/13824 100.0 0.516 0.674 0.725 -0.000 -0.012 -0.000 3/13824 110.0 0.470 0.609 0.662 -0.000 -0.010 -0.000 3/13824 120.0 0.432 0.556 0.609 -0.000 -0.009 -0.000 3/13824 130.0 0.401 0.512 0.565 -0.000 -0.008 -0.000 3/13824 140.0 0.373 0.474 0.528 -0.000 -0.008 -0.000 3/13824 150.0 0.350 0.442 0.495 -0.000 -0.007 -0.000 3/13824 160.0 0.329 0.414 0.466 -0.000 -0.007 -0.000 3/13824 170.0 0.311 0.390 0.441 -0.000 -0.006 -0.000 3/13824 180.0 0.295 0.368 0.418 -0.000 -0.006 -0.000 3/13824 190.0 0.280 0.349 0.398 -0.000 -0.006 -0.000 3/13824 200.0 0.267 0.332 0.380 -0.000 -0.005 -0.000 3/13824 210.0 0.255 0.316 0.363 -0.000 -0.005 -0.000 3/13824 220.0 0.244 0.302 0.348 -0.000 -0.005 -0.000 3/13824 230.0 0.234 0.289 0.334 -0.000 -0.005 -0.000 3/13824 240.0 0.225 0.277 0.322 -0.000 -0.005 -0.000 3/13824 250.0 0.216 0.267 0.310 -0.000 -0.004 -0.000 3/13824 260.0 0.209 0.257 0.299 -0.000 -0.004 -0.000 3/13824 270.0 0.201 0.247 0.289 -0.000 -0.004 -0.000 3/13824 280.0 0.195 0.239 0.280 -0.000 -0.004 -0.000 3/13824 290.0 0.188 0.231 0.271 -0.000 -0.004 -0.000 3/13824 300.0 0.182 0.224 0.263 -0.000 -0.004 -0.000 3/13824 310.0 0.177 0.217 0.255 -0.000 -0.004 -0.000 3/13824 320.0 0.172 0.210 0.248 -0.000 -0.004 -0.000 3/13824 330.0 0.167 0.204 0.241 -0.000 -0.003 -0.000 3/13824 340.0 0.162 0.198 0.235 -0.000 -0.003 -0.000 3/13824 350.0 0.158 0.193 0.229 -0.000 -0.003 -0.000 3/13824 360.0 0.154 0.188 0.223 -0.000 -0.003 -0.000 3/13824 370.0 0.150 0.183 0.218 -0.000 -0.003 -0.000 3/13824 380.0 0.146 0.178 0.213 -0.000 -0.003 -0.000 3/13824 390.0 0.143 0.174 0.208 -0.000 -0.003 -0.000 3/13824 400.0 0.139 0.170 0.203 -0.000 -0.003 -0.000 3/13824 410.0 0.136 0.166 0.199 -0.000 -0.003 -0.000 3/13824 420.0 0.133 0.162 0.194 -0.000 -0.003 -0.000 3/13824 430.0 0.130 0.158 0.190 -0.000 -0.003 -0.000 3/13824 440.0 0.127 0.155 0.187 -0.000 -0.003 -0.000 3/13824 450.0 0.125 0.152 0.183 -0.000 -0.003 -0.000 3/13824 460.0 0.122 0.149 0.179 -0.000 -0.003 -0.000 3/13824 470.0 0.120 0.146 0.176 -0.000 -0.002 -0.000 3/13824 480.0 0.117 0.143 0.172 -0.000 -0.002 -0.000 3/13824 490.0 0.115 0.140 0.169 -0.000 -0.002 -0.000 3/13824 500.0 0.113 0.137 0.166 -0.000 -0.002 -0.000 3/13824 510.0 0.111 0.135 0.163 -0.000 -0.002 -0.000 3/13824 520.0 0.109 0.132 0.160 -0.000 -0.002 -0.000 3/13824 530.0 0.107 0.130 0.158 -0.000 -0.002 -0.000 3/13824 540.0 0.105 0.127 0.155 -0.000 -0.002 -0.000 3/13824 550.0 0.103 0.125 0.152 -0.000 -0.002 -0.000 3/13824 560.0 0.101 0.123 0.150 -0.000 -0.002 -0.000 3/13824 570.0 0.100 0.121 0.147 -0.000 -0.002 -0.000 3/13824 580.0 0.098 0.119 0.145 -0.000 -0.002 -0.000 3/13824 590.0 0.097 0.117 0.143 -0.000 -0.002 -0.000 3/13824 600.0 0.095 0.115 0.141 -0.000 -0.002 -0.000 3/13824 610.0 0.094 0.113 0.139 -0.000 -0.002 -0.000 3/13824 620.0 0.092 0.112 0.137 -0.000 -0.002 -0.000 3/13824 630.0 0.091 0.110 0.135 -0.000 -0.002 -0.000 3/13824 640.0 0.089 0.108 0.133 -0.000 -0.002 -0.000 3/13824 650.0 0.088 0.107 0.131 -0.000 -0.002 -0.000 3/13824 660.0 0.087 0.105 0.129 -0.000 -0.002 -0.000 3/13824 670.0 0.086 0.104 0.127 -0.000 -0.002 -0.000 3/13824 680.0 0.084 0.102 0.125 -0.000 -0.002 -0.000 3/13824 690.0 0.083 0.101 0.124 -0.000 -0.002 -0.000 3/13824 700.0 0.082 0.099 0.122 -0.000 -0.002 -0.000 3/13824 710.0 0.081 0.098 0.120 -0.000 -0.002 -0.000 3/13824 720.0 0.080 0.097 0.119 -0.000 -0.002 -0.000 3/13824 730.0 0.079 0.095 0.117 -0.000 -0.002 -0.000 3/13824 740.0 0.078 0.094 0.116 -0.000 -0.002 -0.000 3/13824 750.0 0.077 0.093 0.115 -0.000 -0.002 -0.000 3/13824 760.0 0.076 0.092 0.113 -0.000 -0.002 -0.000 3/13824 770.0 0.075 0.091 0.112 -0.000 -0.002 -0.000 3/13824 780.0 0.074 0.090 0.110 -0.000 -0.002 -0.000 3/13824 790.0 0.073 0.088 0.109 -0.000 -0.002 -0.000 3/13824 800.0 0.072 0.087 0.108 -0.000 -0.002 -0.000 3/13824 810.0 0.071 0.086 0.107 -0.000 -0.002 -0.000 3/13824 820.0 0.071 0.085 0.105 -0.000 -0.001 -0.000 3/13824 830.0 0.070 0.084 0.104 -0.000 -0.001 -0.000 3/13824 840.0 0.069 0.083 0.103 -0.000 -0.001 -0.000 3/13824 850.0 0.068 0.082 0.102 -0.000 -0.001 -0.000 3/13824 860.0 0.067 0.081 0.101 -0.000 -0.001 -0.000 3/13824 870.0 0.067 0.081 0.100 -0.000 -0.001 -0.000 3/13824 880.0 0.066 0.080 0.099 -0.000 -0.001 -0.000 3/13824 890.0 0.065 0.079 0.098 -0.000 -0.001 -0.000 3/13824 900.0 0.065 0.078 0.097 -0.000 -0.001 -0.000 3/13824 910.0 0.064 0.077 0.096 -0.000 -0.001 -0.000 3/13824 920.0 0.063 0.076 0.095 -0.000 -0.001 -0.000 3/13824 930.0 0.062 0.076 0.094 -0.000 -0.001 -0.000 3/13824 940.0 0.062 0.075 0.093 -0.000 -0.001 -0.000 3/13824 950.0 0.061 0.074 0.092 -0.000 -0.001 -0.000 3/13824 960.0 0.061 0.073 0.091 -0.000 -0.001 -0.000 3/13824 970.0 0.060 0.072 0.090 -0.000 -0.001 -0.000 3/13824 980.0 0.059 0.072 0.089 -0.000 -0.001 -0.000 3/13824 990.0 0.059 0.071 0.088 -0.000 -0.001 -0.000 3/13824 1000.0 0.058 0.070 0.087 -0.000 -0.001 -0.000 3/13824 Thermal conductivity related properties were written into "kappa-m664.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 11:51:53]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|