----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-07 21:41:18]------------------------- 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 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) Number of symmetry operations in supercell: 128 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.360381725000000 3.360381725000000 5.765583595000000 b 3.360381725000000 -3.360381725000000 5.765583595000000 c 3.360381725000000 3.360381725000000 -5.765583595000000 Atomic positions (fractional): *1 O 0.51427143607342 0.01427143607342 0.78967645676908 15.999 2 O 0.77540502069566 0.27540502069566 0.78967645676908 15.999 3 O 0.48572856392658 0.98572856392658 0.21032354323092 15.999 4 O 0.27540502069566 0.48572856392658 0.50000000000000 15.999 5 O 0.98572856392658 0.77540502069566 0.50000000000000 15.999 6 O 0.72459497930434 0.51427143607342 0.50000000000000 15.999 7 O 0.01427143607342 0.22459497930434 0.50000000000000 15.999 8 O 0.22459497930434 0.72459497930434 0.21032354323092 15.999 *9 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 10 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 *11 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 12 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 *13 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 14 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 *15 Nd 0.67220903012166 0.82779096987834 0.50000000000000 144.242 16 Nd 0.17220903012166 0.67220903012166 0.84441806024332 144.242 17 Nd 0.82779096987834 0.32779096987834 0.15558193975668 144.242 18 Nd 0.32779096987834 0.17220903012166 0.50000000000000 144.242 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.720763450000000 0.000000000000000 0.000000000000000 b 0.000000000000000 6.720763450000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.531167190000000 Atomic positions (fractional): *1 O 0.64483822838454 0.14483822838454 0.36943320768888 15.999 > 1 2 O 0.14483822838454 0.64483822838454 0.13056679231112 15.999 > 2 3 O 0.85516177161546 0.35516177161546 0.13056679231112 15.999 > 3 4 O 0.35516177161546 0.14483822838454 0.13056679231112 15.999 > 4 5 O 0.64483822838454 0.85516177161546 0.13056679231112 15.999 > 5 6 O 0.14483822838454 0.35516177161546 0.36943320768888 15.999 > 6 7 O 0.85516177161546 0.64483822838454 0.36943320768888 15.999 > 7 8 O 0.35516177161546 0.85516177161546 0.36943320768888 15.999 > 8 *9 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 9 10 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 10 11 O 0.14483822838454 0.64483822838454 0.86943320768888 15.999 > 1 12 O 0.64483822838454 0.14483822838454 0.63056679231112 15.999 > 2 13 O 0.35516177161546 0.85516177161546 0.63056679231112 15.999 > 3 14 O 0.85516177161546 0.64483822838454 0.63056679231112 15.999 > 4 15 O 0.14483822838454 0.35516177161546 0.63056679231112 15.999 > 5 16 O 0.64483822838454 0.85516177161546 0.86943320768888 15.999 > 6 17 O 0.35516177161546 0.14483822838454 0.86943320768888 15.999 > 7 18 O 0.85516177161546 0.35516177161546 0.86943320768888 15.999 > 8 19 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 9 20 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 10 *21 Zn 0.50000000000000 0.00000000000000 0.25000000000000 65.380 > 11 22 Zn 0.00000000000000 0.50000000000000 0.25000000000000 65.380 > 12 23 Zn 0.00000000000000 0.50000000000000 0.75000000000000 65.380 > 11 24 Zn 0.50000000000000 0.00000000000000 0.75000000000000 65.380 > 12 *25 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 13 26 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 14 27 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 13 28 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 14 *29 Nd 0.82779096987834 0.67220903012166 0.00000000000000 144.242 > 15 30 Nd 0.67220903012166 0.17220903012166 0.00000000000000 144.242 > 16 31 Nd 0.32779096987834 0.82779096987834 0.00000000000000 144.242 > 17 32 Nd 0.17220903012166 0.32779096987834 0.00000000000000 144.242 > 18 33 Nd 0.32779096987834 0.17220903012166 0.50000000000000 144.242 > 15 34 Nd 0.17220903012166 0.67220903012166 0.50000000000000 144.242 > 16 35 Nd 0.82779096987834 0.32779096987834 0.50000000000000 144.242 > 17 36 Nd 0.67220903012166 0.82779096987834 0.50000000000000 144.242 > 18 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.441526900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.441526900000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.531167190000000 Atomic positions (fractional): *1 O 0.32241911419227 0.07241911419227 0.36943320768888 15.999 > 1 2 O 0.82241911419227 0.07241911419227 0.36943320768888 15.999 > 1 3 O 0.32241911419227 0.57241911419227 0.36943320768888 15.999 > 1 4 O 0.82241911419227 0.57241911419227 0.36943320768888 15.999 > 1 5 O 0.07241911419227 0.32241911419227 0.13056679231112 15.999 > 2 6 O 0.57241911419227 0.32241911419227 0.13056679231112 15.999 > 2 7 O 0.07241911419227 0.82241911419227 0.13056679231112 15.999 > 2 8 O 0.57241911419227 0.82241911419227 0.13056679231112 15.999 > 2 9 O 0.42758088580773 0.17758088580773 0.13056679231112 15.999 > 3 10 O 0.92758088580773 0.17758088580773 0.13056679231112 15.999 > 3 11 O 0.42758088580773 0.67758088580773 0.13056679231112 15.999 > 3 12 O 0.92758088580773 0.67758088580773 0.13056679231112 15.999 > 3 13 O 0.17758088580773 0.07241911419227 0.13056679231112 15.999 > 4 14 O 0.67758088580773 0.07241911419227 0.13056679231112 15.999 > 4 15 O 0.17758088580773 0.57241911419227 0.13056679231112 15.999 > 4 16 O 0.67758088580773 0.57241911419227 0.13056679231112 15.999 > 4 17 O 0.32241911419227 0.42758088580773 0.13056679231112 15.999 > 5 18 O 0.82241911419227 0.42758088580773 0.13056679231112 15.999 > 5 19 O 0.32241911419227 0.92758088580773 0.13056679231112 15.999 > 5 20 O 0.82241911419227 0.92758088580773 0.13056679231112 15.999 > 5 21 O 0.07241911419227 0.17758088580773 0.36943320768888 15.999 > 6 22 O 0.57241911419227 0.17758088580773 0.36943320768888 15.999 > 6 23 O 0.07241911419227 0.67758088580773 0.36943320768888 15.999 > 6 24 O 0.57241911419227 0.67758088580773 0.36943320768888 15.999 > 6 25 O 0.42758088580773 0.32241911419227 0.36943320768888 15.999 > 7 26 O 0.92758088580773 0.32241911419227 0.36943320768888 15.999 > 7 27 O 0.42758088580773 0.82241911419227 0.36943320768888 15.999 > 7 28 O 0.92758088580773 0.82241911419227 0.36943320768888 15.999 > 7 29 O 0.17758088580773 0.42758088580773 0.36943320768888 15.999 > 8 30 O 0.67758088580773 0.42758088580773 0.36943320768888 15.999 > 8 31 O 0.17758088580773 0.92758088580773 0.36943320768888 15.999 > 8 32 O 0.67758088580773 0.92758088580773 0.36943320768888 15.999 > 8 *33 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 9 34 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 9 35 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 9 36 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 9 37 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 10 38 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 10 39 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 10 40 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 10 41 O 0.07241911419227 0.32241911419227 0.86943320768888 15.999 > 1 42 O 0.57241911419227 0.32241911419227 0.86943320768888 15.999 > 1 43 O 0.07241911419227 0.82241911419227 0.86943320768888 15.999 > 1 44 O 0.57241911419227 0.82241911419227 0.86943320768888 15.999 > 1 45 O 0.32241911419227 0.07241911419227 0.63056679231112 15.999 > 2 46 O 0.82241911419227 0.07241911419227 0.63056679231112 15.999 > 2 47 O 0.32241911419227 0.57241911419227 0.63056679231112 15.999 > 2 48 O 0.82241911419227 0.57241911419227 0.63056679231112 15.999 > 2 49 O 0.17758088580773 0.42758088580773 0.63056679231112 15.999 > 3 50 O 0.67758088580773 0.42758088580773 0.63056679231112 15.999 > 3 51 O 0.17758088580773 0.92758088580773 0.63056679231112 15.999 > 3 52 O 0.67758088580773 0.92758088580773 0.63056679231112 15.999 > 3 53 O 0.42758088580773 0.32241911419227 0.63056679231112 15.999 > 4 54 O 0.92758088580773 0.32241911419227 0.63056679231112 15.999 > 4 55 O 0.42758088580773 0.82241911419227 0.63056679231112 15.999 > 4 56 O 0.92758088580773 0.82241911419227 0.63056679231112 15.999 > 4 57 O 0.07241911419227 0.17758088580773 0.63056679231112 15.999 > 5 58 O 0.57241911419227 0.17758088580773 0.63056679231112 15.999 > 5 59 O 0.07241911419227 0.67758088580773 0.63056679231112 15.999 > 5 60 O 0.57241911419227 0.67758088580773 0.63056679231112 15.999 > 5 61 O 0.32241911419227 0.42758088580773 0.86943320768888 15.999 > 6 62 O 0.82241911419227 0.42758088580773 0.86943320768888 15.999 > 6 63 O 0.32241911419227 0.92758088580773 0.86943320768888 15.999 > 6 64 O 0.82241911419227 0.92758088580773 0.86943320768888 15.999 > 6 65 O 0.17758088580773 0.07241911419227 0.86943320768888 15.999 > 7 66 O 0.67758088580773 0.07241911419227 0.86943320768888 15.999 > 7 67 O 0.17758088580773 0.57241911419227 0.86943320768888 15.999 > 7 68 O 0.67758088580773 0.57241911419227 0.86943320768888 15.999 > 7 69 O 0.42758088580773 0.17758088580773 0.86943320768888 15.999 > 8 70 O 0.92758088580773 0.17758088580773 0.86943320768888 15.999 > 8 71 O 0.42758088580773 0.67758088580773 0.86943320768888 15.999 > 8 72 O 0.92758088580773 0.67758088580773 0.86943320768888 15.999 > 8 73 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 9 74 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 9 75 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 9 76 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 9 77 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 10 78 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 10 79 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 10 80 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 10 *81 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 11 82 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 11 83 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 11 84 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 11 85 Zn 0.00000000000000 0.25000000000000 0.25000000000000 65.380 > 12 86 Zn 0.50000000000000 0.25000000000000 0.25000000000000 65.380 > 12 87 Zn 0.00000000000000 0.75000000000000 0.25000000000000 65.380 > 12 88 Zn 0.50000000000000 0.75000000000000 0.25000000000000 65.380 > 12 89 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 11 90 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 11 91 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 11 92 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 11 93 Zn 0.25000000000000 0.00000000000000 0.75000000000000 65.380 > 12 94 Zn 0.75000000000000 0.00000000000000 0.75000000000000 65.380 > 12 95 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 12 96 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 12 *97 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 13 98 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 13 99 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 13 100 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 13 101 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 14 102 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 14 103 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 14 104 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 14 105 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 13 106 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 13 107 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 13 108 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 13 109 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 14 110 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 14 111 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 14 112 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 14 *113 Nd 0.41389548493917 0.33610451506083 0.00000000000000 144.242 > 15 114 Nd 0.91389548493917 0.33610451506083 0.00000000000000 144.242 > 15 115 Nd 0.41389548493917 0.83610451506083 0.00000000000000 144.242 > 15 116 Nd 0.91389548493917 0.83610451506083 0.00000000000000 144.242 > 15 117 Nd 0.33610451506083 0.08610451506083 0.00000000000000 144.242 > 16 118 Nd 0.83610451506083 0.08610451506083 0.00000000000000 144.242 > 16 119 Nd 0.33610451506083 0.58610451506083 0.00000000000000 144.242 > 16 120 Nd 0.83610451506083 0.58610451506083 0.00000000000000 144.242 > 16 121 Nd 0.16389548493917 0.41389548493917 0.00000000000000 144.242 > 17 122 Nd 0.66389548493917 0.41389548493917 0.00000000000000 144.242 > 17 123 Nd 0.16389548493917 0.91389548493917 0.00000000000000 144.242 > 17 124 Nd 0.66389548493917 0.91389548493917 0.00000000000000 144.242 > 17 125 Nd 0.08610451506083 0.16389548493917 0.00000000000000 144.242 > 18 126 Nd 0.58610451506083 0.16389548493917 0.00000000000000 144.242 > 18 127 Nd 0.08610451506083 0.66389548493917 0.00000000000000 144.242 > 18 128 Nd 0.58610451506083 0.66389548493917 0.00000000000000 144.242 > 18 129 Nd 0.16389548493917 0.08610451506083 0.50000000000000 144.242 > 15 130 Nd 0.66389548493917 0.08610451506083 0.50000000000000 144.242 > 15 131 Nd 0.16389548493917 0.58610451506083 0.50000000000000 144.242 > 15 132 Nd 0.66389548493917 0.58610451506083 0.50000000000000 144.242 > 15 133 Nd 0.08610451506083 0.33610451506083 0.50000000000000 144.242 > 16 134 Nd 0.58610451506083 0.33610451506083 0.50000000000000 144.242 > 16 135 Nd 0.08610451506083 0.83610451506083 0.50000000000000 144.242 > 16 136 Nd 0.58610451506083 0.83610451506083 0.50000000000000 144.242 > 16 137 Nd 0.41389548493917 0.16389548493917 0.50000000000000 144.242 > 17 138 Nd 0.91389548493917 0.16389548493917 0.50000000000000 144.242 > 17 139 Nd 0.41389548493917 0.66389548493917 0.50000000000000 144.242 > 17 140 Nd 0.91389548493917 0.66389548493917 0.50000000000000 144.242 > 17 141 Nd 0.33610451506083 0.41389548493917 0.50000000000000 144.242 > 18 142 Nd 0.83610451506083 0.41389548493917 0.50000000000000 144.242 > 18 143 Nd 0.33610451506083 0.91389548493917 0.50000000000000 144.242 > 18 144 Nd 0.83610451506083 0.91389548493917 0.50000000000000 144.242 > 18 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8983782 0.0000000 0.0000000 0.0000000 4.8983782 0.0000000 0.0000000 0.0000000 4.7925165 -------------------------- Born effective charges -------------------------- 1 O -2.4159259 -0.2174530 -0.2853116 -0.2174530 -2.4159259 -0.2853116 -0.2329730 -0.2329730 -2.6844346 2 O -2.4159259 -0.2174530 0.2853116 -0.2174530 -2.4159259 0.2853116 0.2329730 0.2329730 -2.6844346 3 O -2.4159259 -0.2174530 -0.2853116 -0.2174530 -2.4159259 -0.2853116 -0.2329730 -0.2329730 -2.6844346 4 O -2.4159259 0.2174530 -0.2853116 0.2174530 -2.4159259 0.2853116 -0.2329730 0.2329730 -2.6844346 5 O -2.4159259 0.2174530 0.2853116 0.2174530 -2.4159259 -0.2853116 0.2329730 -0.2329730 -2.6844346 6 O -2.4159259 0.2174530 -0.2853116 0.2174530 -2.4159259 0.2853116 -0.2329730 0.2329730 -2.6844346 7 O -2.4159259 0.2174530 0.2853116 0.2174530 -2.4159259 -0.2853116 0.2329730 -0.2329730 -2.6844346 8 O -2.4159259 -0.2174530 0.2853116 -0.2174530 -2.4159259 0.2853116 0.2329730 0.2329730 -2.6844346 9 O -2.9770649 -0.1839912 0.0000000 0.1839912 -2.9770649 0.0000000 0.0000000 0.0000000 -1.9962978 10 O -2.9770649 0.1839912 0.0000000 -0.1839912 -2.9770649 0.0000000 0.0000000 0.0000000 -1.9962978 11 Zn 1.6760671 0.0000000 0.0000000 0.0000000 1.6760671 0.0000000 0.0000000 0.0000000 2.5959561 12 Zn 1.6760671 0.0000000 0.0000000 0.0000000 1.6760671 0.0000000 0.0000000 0.0000000 2.5959561 13 Ba 2.5166411 0.0000000 0.0000000 0.0000000 2.5166411 0.0000000 0.0000000 0.0000000 3.1014852 14 Ba 2.5166411 0.0000000 0.0000000 0.0000000 2.5166411 0.0000000 0.0000000 0.0000000 3.1014852 15 Nd 4.2240302 -0.2358405 0.0000000 -0.2358405 4.2240302 0.0000000 0.0000000 0.0000000 3.5182974 16 Nd 4.2240302 0.2358405 0.0000000 0.2358405 4.2240302 0.0000000 0.0000000 0.0000000 3.5182974 17 Nd 4.2240302 0.2358405 0.0000000 0.2358405 4.2240302 0.0000000 0.0000000 0.0000000 3.5182974 18 Nd 4.2240302 -0.2358405 0.0000000 -0.2358405 4.2240302 0.0000000 0.0000000 0.0000000 3.5182974 ---------------------------------------------------------------------------- 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: 432/432 Permutation basis: 14112/14112 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 863 Number of blocks in projector: 863 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 239 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 193 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 151 Use standard eigh solver. Tree of FC basis block matrices: - (863, 848), data: False |-- (151, 146), data: True |-- (193, 190), data: True |-- (239, 234), data: True |-- (280, 278), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.008 Solver_block: 100 / 160 - Time: 1.247 Solver_block: 160 / 160 - Time: 1.175 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.505 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 14112/14112 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 863 Number of blocks in projector: 863 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 4 --- Eigsh_solver_block: 1 / 4 --- Block_size: 280 Use standard eigh solver. --- Eigsh_solver_block: 2 / 4 --- Block_size: 239 Use standard eigh solver. --- Eigsh_solver_block: 3 / 4 --- Block_size: 193 Use standard eigh solver. --- Eigsh_solver_block: 4 / 4 --- Block_size: 151 Use standard eigh solver. Tree of FC basis block matrices: - (863, 848), data: False |-- (151, 146), data: True |-- (193, 190), data: True |-- (239, 234), data: True |-- (280, 278), 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 2026-01-07 21:41:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:41:32]------------------------- 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 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.360381725000000 3.360381725000000 5.765583595000000 b 3.360381725000000 -3.360381725000000 5.765583595000000 c 3.360381725000000 3.360381725000000 -5.765583595000000 Atomic positions (fractional): 1 O 0.51427143607342 0.01427143607342 0.78967645676908 15.999 2 O 0.77540502069566 0.27540502069566 0.78967645676908 15.999 3 O 0.48572856392658 0.98572856392658 0.21032354323092 15.999 4 O 0.27540502069566 0.48572856392658 0.50000000000000 15.999 5 O 0.98572856392658 0.77540502069566 0.50000000000000 15.999 6 O 0.72459497930434 0.51427143607342 0.50000000000000 15.999 7 O 0.01427143607342 0.22459497930434 0.50000000000000 15.999 8 O 0.22459497930434 0.72459497930434 0.21032354323092 15.999 9 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 10 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 11 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 12 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 13 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 14 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 15 Nd 0.67220903012166 0.82779096987834 0.50000000000000 144.242 16 Nd 0.17220903012166 0.67220903012166 0.84441806024332 144.242 17 Nd 0.82779096987834 0.32779096987834 0.15558193975668 144.242 18 Nd 0.32779096987834 0.17220903012166 0.50000000000000 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.441526900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.441526900000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.531167190000000 Atomic positions (fractional): 1 O 0.32241911419227 0.07241911419227 0.36943320768888 15.999 > 1 2 O 0.82241911419227 0.07241911419227 0.36943320768888 15.999 > 1 3 O 0.32241911419227 0.57241911419227 0.36943320768888 15.999 > 1 4 O 0.82241911419227 0.57241911419227 0.36943320768888 15.999 > 1 5 O 0.07241911419227 0.32241911419227 0.13056679231112 15.999 > 5 6 O 0.57241911419227 0.32241911419227 0.13056679231112 15.999 > 5 7 O 0.07241911419227 0.82241911419227 0.13056679231112 15.999 > 5 8 O 0.57241911419227 0.82241911419227 0.13056679231112 15.999 > 5 9 O 0.42758088580773 0.17758088580773 0.13056679231112 15.999 > 9 10 O 0.92758088580773 0.17758088580773 0.13056679231112 15.999 > 9 11 O 0.42758088580773 0.67758088580773 0.13056679231112 15.999 > 9 12 O 0.92758088580773 0.67758088580773 0.13056679231112 15.999 > 9 13 O 0.17758088580773 0.07241911419227 0.13056679231112 15.999 > 13 14 O 0.67758088580773 0.07241911419227 0.13056679231112 15.999 > 13 15 O 0.17758088580773 0.57241911419227 0.13056679231112 15.999 > 13 16 O 0.67758088580773 0.57241911419227 0.13056679231112 15.999 > 13 17 O 0.32241911419227 0.42758088580773 0.13056679231112 15.999 > 17 18 O 0.82241911419227 0.42758088580773 0.13056679231112 15.999 > 17 19 O 0.32241911419227 0.92758088580773 0.13056679231112 15.999 > 17 20 O 0.82241911419227 0.92758088580773 0.13056679231112 15.999 > 17 21 O 0.07241911419227 0.17758088580773 0.36943320768888 15.999 > 21 22 O 0.57241911419227 0.17758088580773 0.36943320768888 15.999 > 21 23 O 0.07241911419227 0.67758088580773 0.36943320768888 15.999 > 21 24 O 0.57241911419227 0.67758088580773 0.36943320768888 15.999 > 21 25 O 0.42758088580773 0.32241911419227 0.36943320768888 15.999 > 25 26 O 0.92758088580773 0.32241911419227 0.36943320768888 15.999 > 25 27 O 0.42758088580773 0.82241911419227 0.36943320768888 15.999 > 25 28 O 0.92758088580773 0.82241911419227 0.36943320768888 15.999 > 25 29 O 0.17758088580773 0.42758088580773 0.36943320768888 15.999 > 29 30 O 0.67758088580773 0.42758088580773 0.36943320768888 15.999 > 29 31 O 0.17758088580773 0.92758088580773 0.36943320768888 15.999 > 29 32 O 0.67758088580773 0.92758088580773 0.36943320768888 15.999 > 29 33 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 33 34 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 33 35 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 33 36 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 33 37 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 37 38 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 37 39 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 37 40 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 37 41 O 0.07241911419227 0.32241911419227 0.86943320768888 15.999 > 1 42 O 0.57241911419227 0.32241911419227 0.86943320768888 15.999 > 1 43 O 0.07241911419227 0.82241911419227 0.86943320768888 15.999 > 1 44 O 0.57241911419227 0.82241911419227 0.86943320768888 15.999 > 1 45 O 0.32241911419227 0.07241911419227 0.63056679231112 15.999 > 5 46 O 0.82241911419227 0.07241911419227 0.63056679231112 15.999 > 5 47 O 0.32241911419227 0.57241911419227 0.63056679231112 15.999 > 5 48 O 0.82241911419227 0.57241911419227 0.63056679231112 15.999 > 5 49 O 0.17758088580773 0.42758088580773 0.63056679231112 15.999 > 9 50 O 0.67758088580773 0.42758088580773 0.63056679231112 15.999 > 9 51 O 0.17758088580773 0.92758088580773 0.63056679231112 15.999 > 9 52 O 0.67758088580773 0.92758088580773 0.63056679231112 15.999 > 9 53 O 0.42758088580773 0.32241911419227 0.63056679231112 15.999 > 13 54 O 0.92758088580773 0.32241911419227 0.63056679231112 15.999 > 13 55 O 0.42758088580773 0.82241911419227 0.63056679231112 15.999 > 13 56 O 0.92758088580773 0.82241911419227 0.63056679231112 15.999 > 13 57 O 0.07241911419227 0.17758088580773 0.63056679231112 15.999 > 17 58 O 0.57241911419227 0.17758088580773 0.63056679231112 15.999 > 17 59 O 0.07241911419227 0.67758088580773 0.63056679231112 15.999 > 17 60 O 0.57241911419227 0.67758088580773 0.63056679231112 15.999 > 17 61 O 0.32241911419227 0.42758088580773 0.86943320768888 15.999 > 21 62 O 0.82241911419227 0.42758088580773 0.86943320768888 15.999 > 21 63 O 0.32241911419227 0.92758088580773 0.86943320768888 15.999 > 21 64 O 0.82241911419227 0.92758088580773 0.86943320768888 15.999 > 21 65 O 0.17758088580773 0.07241911419227 0.86943320768888 15.999 > 25 66 O 0.67758088580773 0.07241911419227 0.86943320768888 15.999 > 25 67 O 0.17758088580773 0.57241911419227 0.86943320768888 15.999 > 25 68 O 0.67758088580773 0.57241911419227 0.86943320768888 15.999 > 25 69 O 0.42758088580773 0.17758088580773 0.86943320768888 15.999 > 29 70 O 0.92758088580773 0.17758088580773 0.86943320768888 15.999 > 29 71 O 0.42758088580773 0.67758088580773 0.86943320768888 15.999 > 29 72 O 0.92758088580773 0.67758088580773 0.86943320768888 15.999 > 29 73 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 33 74 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 33 75 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 33 76 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 33 77 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 37 78 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 37 79 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 37 80 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 37 81 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 81 82 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 81 83 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 81 84 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 81 85 Zn 0.00000000000000 0.25000000000000 0.25000000000000 65.380 > 85 86 Zn 0.50000000000000 0.25000000000000 0.25000000000000 65.380 > 85 87 Zn 0.00000000000000 0.75000000000000 0.25000000000000 65.380 > 85 88 Zn 0.50000000000000 0.75000000000000 0.25000000000000 65.380 > 85 89 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 81 90 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 81 91 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 81 92 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 81 93 Zn 0.25000000000000 0.00000000000000 0.75000000000000 65.380 > 85 94 Zn 0.75000000000000 0.00000000000000 0.75000000000000 65.380 > 85 95 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 85 96 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 85 97 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 97 98 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 97 99 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 97 100 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 97 101 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 101 102 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 101 103 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 101 104 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 101 105 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 97 106 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 97 107 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 97 108 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 97 109 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 101 110 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 101 111 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 101 112 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 101 113 Nd 0.41389548493917 0.33610451506083 0.00000000000000 144.242 > 113 114 Nd 0.91389548493917 0.33610451506083 0.00000000000000 144.242 > 113 115 Nd 0.41389548493917 0.83610451506083 0.00000000000000 144.242 > 113 116 Nd 0.91389548493917 0.83610451506083 0.00000000000000 144.242 > 113 117 Nd 0.33610451506083 0.08610451506083 0.00000000000000 144.242 > 117 118 Nd 0.83610451506083 0.08610451506083 0.00000000000000 144.242 > 117 119 Nd 0.33610451506083 0.58610451506083 0.00000000000000 144.242 > 117 120 Nd 0.83610451506083 0.58610451506083 0.00000000000000 144.242 > 117 121 Nd 0.16389548493917 0.41389548493917 0.00000000000000 144.242 > 121 122 Nd 0.66389548493917 0.41389548493917 0.00000000000000 144.242 > 121 123 Nd 0.16389548493917 0.91389548493917 0.00000000000000 144.242 > 121 124 Nd 0.66389548493917 0.91389548493917 0.00000000000000 144.242 > 121 125 Nd 0.08610451506083 0.16389548493917 0.00000000000000 144.242 > 125 126 Nd 0.58610451506083 0.16389548493917 0.00000000000000 144.242 > 125 127 Nd 0.08610451506083 0.66389548493917 0.00000000000000 144.242 > 125 128 Nd 0.58610451506083 0.66389548493917 0.00000000000000 144.242 > 125 129 Nd 0.16389548493917 0.08610451506083 0.50000000000000 144.242 > 113 130 Nd 0.66389548493917 0.08610451506083 0.50000000000000 144.242 > 113 131 Nd 0.16389548493917 0.58610451506083 0.50000000000000 144.242 > 113 132 Nd 0.66389548493917 0.58610451506083 0.50000000000000 144.242 > 113 133 Nd 0.08610451506083 0.33610451506083 0.50000000000000 144.242 > 117 134 Nd 0.58610451506083 0.33610451506083 0.50000000000000 144.242 > 117 135 Nd 0.08610451506083 0.83610451506083 0.50000000000000 144.242 > 117 136 Nd 0.58610451506083 0.83610451506083 0.50000000000000 144.242 > 117 137 Nd 0.41389548493917 0.16389548493917 0.50000000000000 144.242 > 121 138 Nd 0.91389548493917 0.16389548493917 0.50000000000000 144.242 > 121 139 Nd 0.41389548493917 0.66389548493917 0.50000000000000 144.242 > 121 140 Nd 0.91389548493917 0.66389548493917 0.50000000000000 144.242 > 121 141 Nd 0.33610451506083 0.41389548493917 0.50000000000000 144.242 > 125 142 Nd 0.83610451506083 0.41389548493917 0.50000000000000 144.242 > 125 143 Nd 0.33610451506083 0.91389548493917 0.50000000000000 144.242 > 125 144 Nd 0.83610451506083 0.91389548493917 0.50000000000000 144.242 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8983782 0.0000000 0.0000000 0.0000000 4.8983782 0.0000000 0.0000000 0.0000000 4.7925165 -------------------------- Born effective charges -------------------------- 1 O -2.4159259 -0.2174530 -0.2853116 -0.2174530 -2.4159259 -0.2853116 -0.2329730 -0.2329730 -2.6844346 2 O -2.4159259 -0.2174530 0.2853116 -0.2174530 -2.4159259 0.2853116 0.2329730 0.2329730 -2.6844346 3 O -2.4159259 -0.2174530 -0.2853116 -0.2174530 -2.4159259 -0.2853116 -0.2329730 -0.2329730 -2.6844346 4 O -2.4159259 0.2174530 -0.2853116 0.2174530 -2.4159259 0.2853116 -0.2329730 0.2329730 -2.6844346 5 O -2.4159259 0.2174530 0.2853116 0.2174530 -2.4159259 -0.2853116 0.2329730 -0.2329730 -2.6844346 6 O -2.4159259 0.2174530 -0.2853116 0.2174530 -2.4159259 0.2853116 -0.2329730 0.2329730 -2.6844346 7 O -2.4159259 0.2174530 0.2853116 0.2174530 -2.4159259 -0.2853116 0.2329730 -0.2329730 -2.6844346 8 O -2.4159259 -0.2174530 0.2853116 -0.2174530 -2.4159259 0.2853116 0.2329730 0.2329730 -2.6844346 9 O -2.9770649 -0.1839912 0.0000000 0.1839912 -2.9770649 0.0000000 0.0000000 0.0000000 -1.9962978 10 O -2.9770649 0.1839912 0.0000000 -0.1839912 -2.9770649 0.0000000 0.0000000 0.0000000 -1.9962978 11 Zn 1.6760671 0.0000000 0.0000000 0.0000000 1.6760671 0.0000000 0.0000000 0.0000000 2.5959561 12 Zn 1.6760671 0.0000000 0.0000000 0.0000000 1.6760671 0.0000000 0.0000000 0.0000000 2.5959561 13 Ba 2.5166411 0.0000000 0.0000000 0.0000000 2.5166411 0.0000000 0.0000000 0.0000000 3.1014852 14 Ba 2.5166411 0.0000000 0.0000000 0.0000000 2.5166411 0.0000000 0.0000000 0.0000000 3.1014852 15 Nd 4.2240302 -0.2358405 0.0000000 -0.2358405 4.2240302 0.0000000 0.0000000 0.0000000 3.5182974 16 Nd 4.2240302 0.2358405 0.0000000 0.2358405 4.2240302 0.0000000 0.0000000 0.0000000 3.5182974 17 Nd 4.2240302 0.2358405 0.0000000 0.2358405 4.2240302 0.0000000 0.0000000 0.0000000 3.5182974 18 Nd 4.2240302 -0.2358405 0.0000000 -0.2358405 4.2240302 0.0000000 0.0000000 0.0000000 3.5182974 ---------------------------------------------------------------------------- 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 81, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) 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 2026-01-07 21:41:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-07 21:41:48]------------------------- 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 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I4/mcm (140) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -3.360381725000000 3.360381725000000 5.765583595000000 b 3.360381725000000 -3.360381725000000 5.765583595000000 c 3.360381725000000 3.360381725000000 -5.765583595000000 Atomic positions (fractional): 1 O 0.51427143607342 0.01427143607342 0.78967645676908 15.999 2 O 0.77540502069566 0.27540502069566 0.78967645676908 15.999 3 O 0.48572856392658 0.98572856392658 0.21032354323092 15.999 4 O 0.27540502069566 0.48572856392658 0.50000000000000 15.999 5 O 0.98572856392658 0.77540502069566 0.50000000000000 15.999 6 O 0.72459497930434 0.51427143607342 0.50000000000000 15.999 7 O 0.01427143607342 0.22459497930434 0.50000000000000 15.999 8 O 0.22459497930434 0.72459497930434 0.21032354323092 15.999 9 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 10 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 11 Zn 0.25000000000000 0.75000000000000 0.50000000000000 65.380 12 Zn 0.75000000000000 0.25000000000000 0.50000000000000 65.380 13 Ba 0.25000000000000 0.25000000000000 0.00000000000000 137.327 14 Ba 0.75000000000000 0.75000000000000 0.00000000000000 137.327 15 Nd 0.67220903012166 0.82779096987834 0.50000000000000 144.242 16 Nd 0.17220903012166 0.67220903012166 0.84441806024332 144.242 17 Nd 0.82779096987834 0.32779096987834 0.15558193975668 144.242 18 Nd 0.32779096987834 0.17220903012166 0.50000000000000 144.242 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.441526900000000 0.000000000000000 0.000000000000000 b 0.000000000000000 13.441526900000000 0.000000000000000 c 0.000000000000000 0.000000000000000 11.531167190000000 Atomic positions (fractional): 1 O 0.32241911419227 0.07241911419227 0.36943320768888 15.999 > 1 2 O 0.82241911419227 0.07241911419227 0.36943320768888 15.999 > 1 3 O 0.32241911419227 0.57241911419227 0.36943320768888 15.999 > 1 4 O 0.82241911419227 0.57241911419227 0.36943320768888 15.999 > 1 5 O 0.07241911419227 0.32241911419227 0.13056679231112 15.999 > 5 6 O 0.57241911419227 0.32241911419227 0.13056679231112 15.999 > 5 7 O 0.07241911419227 0.82241911419227 0.13056679231112 15.999 > 5 8 O 0.57241911419227 0.82241911419227 0.13056679231112 15.999 > 5 9 O 0.42758088580773 0.17758088580773 0.13056679231112 15.999 > 9 10 O 0.92758088580773 0.17758088580773 0.13056679231112 15.999 > 9 11 O 0.42758088580773 0.67758088580773 0.13056679231112 15.999 > 9 12 O 0.92758088580773 0.67758088580773 0.13056679231112 15.999 > 9 13 O 0.17758088580773 0.07241911419227 0.13056679231112 15.999 > 13 14 O 0.67758088580773 0.07241911419227 0.13056679231112 15.999 > 13 15 O 0.17758088580773 0.57241911419227 0.13056679231112 15.999 > 13 16 O 0.67758088580773 0.57241911419227 0.13056679231112 15.999 > 13 17 O 0.32241911419227 0.42758088580773 0.13056679231112 15.999 > 17 18 O 0.82241911419227 0.42758088580773 0.13056679231112 15.999 > 17 19 O 0.32241911419227 0.92758088580773 0.13056679231112 15.999 > 17 20 O 0.82241911419227 0.92758088580773 0.13056679231112 15.999 > 17 21 O 0.07241911419227 0.17758088580773 0.36943320768888 15.999 > 21 22 O 0.57241911419227 0.17758088580773 0.36943320768888 15.999 > 21 23 O 0.07241911419227 0.67758088580773 0.36943320768888 15.999 > 21 24 O 0.57241911419227 0.67758088580773 0.36943320768888 15.999 > 21 25 O 0.42758088580773 0.32241911419227 0.36943320768888 15.999 > 25 26 O 0.92758088580773 0.32241911419227 0.36943320768888 15.999 > 25 27 O 0.42758088580773 0.82241911419227 0.36943320768888 15.999 > 25 28 O 0.92758088580773 0.82241911419227 0.36943320768888 15.999 > 25 29 O 0.17758088580773 0.42758088580773 0.36943320768888 15.999 > 29 30 O 0.67758088580773 0.42758088580773 0.36943320768888 15.999 > 29 31 O 0.17758088580773 0.92758088580773 0.36943320768888 15.999 > 29 32 O 0.67758088580773 0.92758088580773 0.36943320768888 15.999 > 29 33 O 0.00000000000000 0.00000000000000 0.00000000000000 15.999 > 33 34 O 0.50000000000000 0.00000000000000 0.00000000000000 15.999 > 33 35 O 0.00000000000000 0.50000000000000 0.00000000000000 15.999 > 33 36 O 0.50000000000000 0.50000000000000 0.00000000000000 15.999 > 33 37 O 0.25000000000000 0.25000000000000 0.00000000000000 15.999 > 37 38 O 0.75000000000000 0.25000000000000 0.00000000000000 15.999 > 37 39 O 0.25000000000000 0.75000000000000 0.00000000000000 15.999 > 37 40 O 0.75000000000000 0.75000000000000 0.00000000000000 15.999 > 37 41 O 0.07241911419227 0.32241911419227 0.86943320768888 15.999 > 1 42 O 0.57241911419227 0.32241911419227 0.86943320768888 15.999 > 1 43 O 0.07241911419227 0.82241911419227 0.86943320768888 15.999 > 1 44 O 0.57241911419227 0.82241911419227 0.86943320768888 15.999 > 1 45 O 0.32241911419227 0.07241911419227 0.63056679231112 15.999 > 5 46 O 0.82241911419227 0.07241911419227 0.63056679231112 15.999 > 5 47 O 0.32241911419227 0.57241911419227 0.63056679231112 15.999 > 5 48 O 0.82241911419227 0.57241911419227 0.63056679231112 15.999 > 5 49 O 0.17758088580773 0.42758088580773 0.63056679231112 15.999 > 9 50 O 0.67758088580773 0.42758088580773 0.63056679231112 15.999 > 9 51 O 0.17758088580773 0.92758088580773 0.63056679231112 15.999 > 9 52 O 0.67758088580773 0.92758088580773 0.63056679231112 15.999 > 9 53 O 0.42758088580773 0.32241911419227 0.63056679231112 15.999 > 13 54 O 0.92758088580773 0.32241911419227 0.63056679231112 15.999 > 13 55 O 0.42758088580773 0.82241911419227 0.63056679231112 15.999 > 13 56 O 0.92758088580773 0.82241911419227 0.63056679231112 15.999 > 13 57 O 0.07241911419227 0.17758088580773 0.63056679231112 15.999 > 17 58 O 0.57241911419227 0.17758088580773 0.63056679231112 15.999 > 17 59 O 0.07241911419227 0.67758088580773 0.63056679231112 15.999 > 17 60 O 0.57241911419227 0.67758088580773 0.63056679231112 15.999 > 17 61 O 0.32241911419227 0.42758088580773 0.86943320768888 15.999 > 21 62 O 0.82241911419227 0.42758088580773 0.86943320768888 15.999 > 21 63 O 0.32241911419227 0.92758088580773 0.86943320768888 15.999 > 21 64 O 0.82241911419227 0.92758088580773 0.86943320768888 15.999 > 21 65 O 0.17758088580773 0.07241911419227 0.86943320768888 15.999 > 25 66 O 0.67758088580773 0.07241911419227 0.86943320768888 15.999 > 25 67 O 0.17758088580773 0.57241911419227 0.86943320768888 15.999 > 25 68 O 0.67758088580773 0.57241911419227 0.86943320768888 15.999 > 25 69 O 0.42758088580773 0.17758088580773 0.86943320768888 15.999 > 29 70 O 0.92758088580773 0.17758088580773 0.86943320768888 15.999 > 29 71 O 0.42758088580773 0.67758088580773 0.86943320768888 15.999 > 29 72 O 0.92758088580773 0.67758088580773 0.86943320768888 15.999 > 29 73 O 0.25000000000000 0.25000000000000 0.50000000000000 15.999 > 33 74 O 0.75000000000000 0.25000000000000 0.50000000000000 15.999 > 33 75 O 0.25000000000000 0.75000000000000 0.50000000000000 15.999 > 33 76 O 0.75000000000000 0.75000000000000 0.50000000000000 15.999 > 33 77 O 0.00000000000000 0.00000000000000 0.50000000000000 15.999 > 37 78 O 0.50000000000000 0.00000000000000 0.50000000000000 15.999 > 37 79 O 0.00000000000000 0.50000000000000 0.50000000000000 15.999 > 37 80 O 0.50000000000000 0.50000000000000 0.50000000000000 15.999 > 37 81 Zn 0.25000000000000 0.00000000000000 0.25000000000000 65.380 > 81 82 Zn 0.75000000000000 0.00000000000000 0.25000000000000 65.380 > 81 83 Zn 0.25000000000000 0.50000000000000 0.25000000000000 65.380 > 81 84 Zn 0.75000000000000 0.50000000000000 0.25000000000000 65.380 > 81 85 Zn 0.00000000000000 0.25000000000000 0.25000000000000 65.380 > 85 86 Zn 0.50000000000000 0.25000000000000 0.25000000000000 65.380 > 85 87 Zn 0.00000000000000 0.75000000000000 0.25000000000000 65.380 > 85 88 Zn 0.50000000000000 0.75000000000000 0.25000000000000 65.380 > 85 89 Zn 0.00000000000000 0.25000000000000 0.75000000000000 65.380 > 81 90 Zn 0.50000000000000 0.25000000000000 0.75000000000000 65.380 > 81 91 Zn 0.00000000000000 0.75000000000000 0.75000000000000 65.380 > 81 92 Zn 0.50000000000000 0.75000000000000 0.75000000000000 65.380 > 81 93 Zn 0.25000000000000 0.00000000000000 0.75000000000000 65.380 > 85 94 Zn 0.75000000000000 0.00000000000000 0.75000000000000 65.380 > 85 95 Zn 0.25000000000000 0.50000000000000 0.75000000000000 65.380 > 85 96 Zn 0.75000000000000 0.50000000000000 0.75000000000000 65.380 > 85 97 Ba 0.00000000000000 0.00000000000000 0.25000000000000 137.327 > 97 98 Ba 0.50000000000000 0.00000000000000 0.25000000000000 137.327 > 97 99 Ba 0.00000000000000 0.50000000000000 0.25000000000000 137.327 > 97 100 Ba 0.50000000000000 0.50000000000000 0.25000000000000 137.327 > 97 101 Ba 0.25000000000000 0.25000000000000 0.25000000000000 137.327 > 101 102 Ba 0.75000000000000 0.25000000000000 0.25000000000000 137.327 > 101 103 Ba 0.25000000000000 0.75000000000000 0.25000000000000 137.327 > 101 104 Ba 0.75000000000000 0.75000000000000 0.25000000000000 137.327 > 101 105 Ba 0.25000000000000 0.25000000000000 0.75000000000000 137.327 > 97 106 Ba 0.75000000000000 0.25000000000000 0.75000000000000 137.327 > 97 107 Ba 0.25000000000000 0.75000000000000 0.75000000000000 137.327 > 97 108 Ba 0.75000000000000 0.75000000000000 0.75000000000000 137.327 > 97 109 Ba 0.00000000000000 0.00000000000000 0.75000000000000 137.327 > 101 110 Ba 0.50000000000000 0.00000000000000 0.75000000000000 137.327 > 101 111 Ba 0.00000000000000 0.50000000000000 0.75000000000000 137.327 > 101 112 Ba 0.50000000000000 0.50000000000000 0.75000000000000 137.327 > 101 113 Nd 0.41389548493917 0.33610451506083 0.00000000000000 144.242 > 113 114 Nd 0.91389548493917 0.33610451506083 0.00000000000000 144.242 > 113 115 Nd 0.41389548493917 0.83610451506083 0.00000000000000 144.242 > 113 116 Nd 0.91389548493917 0.83610451506083 0.00000000000000 144.242 > 113 117 Nd 0.33610451506083 0.08610451506083 0.00000000000000 144.242 > 117 118 Nd 0.83610451506083 0.08610451506083 0.00000000000000 144.242 > 117 119 Nd 0.33610451506083 0.58610451506083 0.00000000000000 144.242 > 117 120 Nd 0.83610451506083 0.58610451506083 0.00000000000000 144.242 > 117 121 Nd 0.16389548493917 0.41389548493917 0.00000000000000 144.242 > 121 122 Nd 0.66389548493917 0.41389548493917 0.00000000000000 144.242 > 121 123 Nd 0.16389548493917 0.91389548493917 0.00000000000000 144.242 > 121 124 Nd 0.66389548493917 0.91389548493917 0.00000000000000 144.242 > 121 125 Nd 0.08610451506083 0.16389548493917 0.00000000000000 144.242 > 125 126 Nd 0.58610451506083 0.16389548493917 0.00000000000000 144.242 > 125 127 Nd 0.08610451506083 0.66389548493917 0.00000000000000 144.242 > 125 128 Nd 0.58610451506083 0.66389548493917 0.00000000000000 144.242 > 125 129 Nd 0.16389548493917 0.08610451506083 0.50000000000000 144.242 > 113 130 Nd 0.66389548493917 0.08610451506083 0.50000000000000 144.242 > 113 131 Nd 0.16389548493917 0.58610451506083 0.50000000000000 144.242 > 113 132 Nd 0.66389548493917 0.58610451506083 0.50000000000000 144.242 > 113 133 Nd 0.08610451506083 0.33610451506083 0.50000000000000 144.242 > 117 134 Nd 0.58610451506083 0.33610451506083 0.50000000000000 144.242 > 117 135 Nd 0.08610451506083 0.83610451506083 0.50000000000000 144.242 > 117 136 Nd 0.58610451506083 0.83610451506083 0.50000000000000 144.242 > 117 137 Nd 0.41389548493917 0.16389548493917 0.50000000000000 144.242 > 121 138 Nd 0.91389548493917 0.16389548493917 0.50000000000000 144.242 > 121 139 Nd 0.41389548493917 0.66389548493917 0.50000000000000 144.242 > 121 140 Nd 0.91389548493917 0.66389548493917 0.50000000000000 144.242 > 121 141 Nd 0.33610451506083 0.41389548493917 0.50000000000000 144.242 > 125 142 Nd 0.83610451506083 0.41389548493917 0.50000000000000 144.242 > 125 143 Nd 0.33610451506083 0.91389548493917 0.50000000000000 144.242 > 125 144 Nd 0.83610451506083 0.91389548493917 0.50000000000000 144.242 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.8983782 0.0000000 0.0000000 0.0000000 4.8983782 0.0000000 0.0000000 0.0000000 4.7925165 -------------------------- Born effective charges -------------------------- 1 O -2.4159259 -0.2174530 -0.2853116 -0.2174530 -2.4159259 -0.2853116 -0.2329730 -0.2329730 -2.6844346 2 O -2.4159259 -0.2174530 0.2853116 -0.2174530 -2.4159259 0.2853116 0.2329730 0.2329730 -2.6844346 3 O -2.4159259 -0.2174530 -0.2853116 -0.2174530 -2.4159259 -0.2853116 -0.2329730 -0.2329730 -2.6844346 4 O -2.4159259 0.2174530 -0.2853116 0.2174530 -2.4159259 0.2853116 -0.2329730 0.2329730 -2.6844346 5 O -2.4159259 0.2174530 0.2853116 0.2174530 -2.4159259 -0.2853116 0.2329730 -0.2329730 -2.6844346 6 O -2.4159259 0.2174530 -0.2853116 0.2174530 -2.4159259 0.2853116 -0.2329730 0.2329730 -2.6844346 7 O -2.4159259 0.2174530 0.2853116 0.2174530 -2.4159259 -0.2853116 0.2329730 -0.2329730 -2.6844346 8 O -2.4159259 -0.2174530 0.2853116 -0.2174530 -2.4159259 0.2853116 0.2329730 0.2329730 -2.6844346 9 O -2.9770649 -0.1839912 0.0000000 0.1839912 -2.9770649 0.0000000 0.0000000 0.0000000 -1.9962978 10 O -2.9770649 0.1839912 0.0000000 -0.1839912 -2.9770649 0.0000000 0.0000000 0.0000000 -1.9962978 11 Zn 1.6760671 0.0000000 0.0000000 0.0000000 1.6760671 0.0000000 0.0000000 0.0000000 2.5959561 12 Zn 1.6760671 0.0000000 0.0000000 0.0000000 1.6760671 0.0000000 0.0000000 0.0000000 2.5959561 13 Ba 2.5166411 0.0000000 0.0000000 0.0000000 2.5166411 0.0000000 0.0000000 0.0000000 3.1014852 14 Ba 2.5166411 0.0000000 0.0000000 0.0000000 2.5166411 0.0000000 0.0000000 0.0000000 3.1014852 15 Nd 4.2240302 -0.2358405 0.0000000 -0.2358405 4.2240302 0.0000000 0.0000000 0.0000000 3.5182974 16 Nd 4.2240302 0.2358405 0.0000000 0.2358405 4.2240302 0.0000000 0.0000000 0.0000000 3.5182974 17 Nd 4.2240302 0.2358405 0.0000000 0.2358405 4.2240302 0.0000000 0.0000000 0.0000000 3.5182974 18 Nd 4.2240302 -0.2358405 0.0000000 -0.2358405 4.2240302 0.0000000 0.0000000 0.0000000 3.5182974 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (zzz) -0.00000000 (zzz) -0.00000000 (zzz) 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 ... Generalized regular grid: [ 1 7 56 ] Grid generation matrix: [ 0 7 7 ] [ 7 0 7 ] [ 4 4 0 ] 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: 0.65, Number of G-points: 291, Lambda: 0.15 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/50) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 50 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 2.344 ( 0.000 0.000 0.000) 0.000 2.344 ( 0.000 0.000 0.000) 0.000 2.498 ( 0.000 0.000 0.000) 0.000 2.568 ( 0.000 0.000 0.000) 0.000 2.985 ( 0.000 0.000 0.000) 0.000 2.985 ( 0.000 0.000 0.000) 0.000 3.042 ( 0.000 0.000 0.000) 0.000 3.042 ( 0.000 0.000 0.000) 0.000 3.296 ( 0.000 0.000 0.000) 0.000 3.584 ( 0.000 0.000 0.000) 0.000 4.371 ( 0.000 0.000 0.000) 0.000 4.371 ( 0.000 0.000 0.000) 0.000 4.578 ( 0.000 0.000 0.000) 0.000 4.682 ( 0.000 0.000 0.000) 0.000 4.918 ( 0.000 0.000 0.000) 0.000 4.918 ( 0.000 0.000 0.000) 0.000 5.214 ( 0.000 0.000 0.000) 0.000 5.272 ( 0.000 0.000 0.000) 0.000 5.393 ( 0.000 0.000 0.000) 0.000 5.433 ( 0.000 0.000 0.000) 0.000 5.433 ( 0.000 0.000 0.000) 0.000 5.988 ( 0.000 0.000 0.000) 0.000 5.988 ( 0.000 0.000 0.000) 0.000 6.203 ( 0.000 0.000 0.000) 0.000 6.412 ( 0.000 0.000 0.000) 0.000 6.412 ( 0.000 0.000 0.000) 0.000 6.604 ( 0.000 0.000 0.000) 0.000 6.604 ( 0.000 0.000 0.000) 0.000 7.243 ( 0.000 0.000 0.000) 0.000 7.684 ( 0.000 0.000 0.000) 0.000 7.692 ( 0.000 0.000 0.000) 0.000 7.792 ( 0.000 0.000 0.000) 0.000 7.876 ( 0.000 0.000 0.000) 0.000 8.262 ( 0.000 0.000 0.000) 0.000 8.262 ( 0.000 0.000 0.000) 0.000 8.592 ( 0.000 0.000 0.000) 0.000 9.575 ( 0.000 0.000 0.000) 0.000 9.575 ( 0.000 0.000 0.000) 0.000 10.551 ( 0.000 0.000 0.000) 0.000 10.766 ( 0.000 0.000 0.000) 0.000 11.561 ( 0.000 0.000 0.000) 0.000 11.993 ( 0.000 0.000 0.000) 0.000 11.993 ( 0.000 0.000 0.000) 0.000 15.118 ( 0.000 0.000 0.000) 0.000 15.118 ( 0.000 0.000 0.000) 0.000 17.229 ( 0.000 0.000 0.000) 0.000 17.229 ( 0.000 0.000 0.000) 0.000 17.343 ( 0.000 0.000 0.000) 0.000 18.447 ( 0.000 0.000 0.000) 0.000 18.662 ( 0.000 0.000 0.000) 0.000 19.297 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/50) ======================= q-point: ( 0.00 0.00 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 19.629 19.629 0.000) 27.760 0.904 ( 20.384 20.384 0.000) 28.827 1.584 ( 34.075 34.075 0.000) 48.189 2.384 ( 1.707 1.707 0.000) 2.415 2.435 ( 3.905 3.905 0.000) 5.523 2.516 ( 0.697 0.697 0.000) 0.986 2.627 ( 2.674 2.674 0.000) 3.781 2.906 ( -3.194 -3.194 -0.000) 4.516 3.147 ( 4.684 4.684 0.000) 6.624 3.185 ( 6.269 6.269 0.000) 8.866 3.194 ( 7.813 7.813 0.000) 11.049 3.356 ( 3.655 3.655 0.000) 5.169 3.574 ( 0.063 0.063 0.000) 0.089 4.180 ( -9.682 -9.682 -0.000) 13.693 4.311 ( -2.981 -2.981 -0.000) 4.216 4.489 ( -3.915 -3.915 -0.000) 5.537 4.736 ( 0.815 0.815 0.000) 1.153 4.799 ( -5.584 -5.584 -0.000) 7.897 4.903 ( -0.104 -0.104 -0.000) 0.148 5.184 ( -6.247 -6.247 -0.000) 8.835 5.294 ( 2.905 2.905 0.000) 4.109 5.341 ( -4.480 -4.480 -0.000) 6.335 5.566 ( 12.407 12.407 0.000) 17.546 5.886 ( -5.285 -5.285 -0.000) 7.474 5.901 ( -10.162 -10.162 -0.000) 14.371 6.041 ( 7.484 7.484 0.000) 10.585 6.464 ( 2.657 2.657 0.000) 3.757 6.466 ( 1.654 1.654 0.000) 2.339 6.468 ( -4.470 -4.470 -0.000) 6.322 6.520 ( 2.224 2.224 0.000) 3.145 6.969 ( -12.459 -12.459 -0.000) 17.620 7.379 ( -14.585 -14.585 -0.000) 20.626 7.584 ( -4.523 -4.523 -0.000) 6.397 7.805 ( 6.205 6.205 0.000) 8.775 7.872 ( 0.601 0.601 0.000) 0.850 8.201 ( -2.949 -2.949 -0.000) 4.170 8.512 ( 5.965 5.965 0.000) 8.435 8.732 ( 6.234 6.234 0.000) 8.817 9.117 ( 3.776 3.776 0.000) 5.340 9.866 ( 11.029 11.029 0.000) 15.597 10.466 ( -7.282 -7.282 -0.000) 10.299 10.711 ( 2.529 2.529 0.000) 3.577 11.504 ( -2.405 -2.405 -0.000) 3.402 11.771 ( -10.084 -10.084 -0.000) 14.261 11.945 ( 2.522 2.522 0.000) 3.567 12.952 ( 3.964 3.964 0.000) 5.606 15.120 ( 0.049 0.049 0.000) 0.069 15.126 ( 0.236 0.236 0.000) 0.334 17.202 ( -1.336 -1.336 -0.000) 1.890 17.300 ( -1.903 -1.903 -0.000) 2.691 18.149 ( -10.861 -10.861 -0.000) 15.360 18.644 ( 2.121 2.121 0.000) 3.000 18.710 ( 2.165 2.165 0.000) 3.062 19.424 ( 5.604 5.604 0.000) 7.925 ======================= Grid point 2 (3/50) ======================= q-point: ( 0.00 0.00 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.657 ( 18.192 18.192 0.000) 25.727 1.689 ( 15.986 15.986 0.000) 22.608 2.467 ( 1.812 1.812 0.000) 2.563 2.547 ( 0.604 0.604 0.000) 0.855 2.608 ( 2.549 2.549 0.000) 3.605 2.626 ( 12.660 12.660 0.000) 17.904 2.764 ( 3.352 3.352 0.000) 4.741 2.792 ( -0.517 -0.517 -0.000) 0.732 3.299 ( -0.660 -0.660 -0.000) 0.934 3.390 ( 5.649 5.649 0.000) 7.989 3.541 ( -0.262 -0.262 -0.000) 0.371 3.611 ( 2.733 2.733 0.000) 3.865 3.846 ( 14.767 14.767 0.000) 20.884 3.994 ( 14.109 14.109 0.000) 19.953 4.071 ( -8.732 -8.732 -0.000) 12.349 4.320 ( -2.663 -2.663 -0.000) 3.766 4.486 ( -7.903 -7.903 -0.000) 11.176 4.729 ( -0.751 -0.751 -0.000) 1.062 4.879 ( -1.382 -1.382 -0.000) 1.955 4.954 ( -4.307 -4.307 -0.000) 6.091 5.048 ( -8.776 -8.776 -0.000) 12.411 5.441 ( 3.693 3.693 0.000) 5.223 5.463 ( -9.979 -9.979 -0.000) 14.112 5.552 ( -9.999 -9.999 -0.000) 14.141 6.175 ( 14.554 14.554 0.000) 20.582 6.226 ( -9.418 -9.418 -0.000) 13.319 6.248 ( 0.764 0.764 0.000) 1.080 6.480 ( -5.521 -5.521 -0.000) 7.808 6.507 ( -5.405 -5.405 -0.000) 7.644 6.626 ( 5.747 5.747 0.000) 8.128 6.651 ( 6.084 6.084 0.000) 8.604 6.817 ( -8.633 -8.633 -0.000) 12.208 7.330 ( -6.662 -6.662 -0.000) 9.422 7.872 ( -0.097 -0.097 -0.000) 0.138 8.000 ( -6.563 -6.563 -0.000) 9.281 8.148 ( 8.967 8.967 0.000) 12.681 8.719 ( 3.776 3.776 0.000) 5.340 9.003 ( 5.617 5.617 0.000) 7.944 9.212 ( 0.307 0.307 0.000) 0.435 10.054 ( -9.951 -9.951 -0.000) 14.072 10.312 ( 8.618 8.618 0.000) 12.188 11.005 ( 9.720 9.720 0.000) 13.746 11.202 ( -15.359 -15.359 -0.000) 21.720 11.390 ( -2.562 -2.562 -0.000) 3.623 12.072 ( 3.143 3.143 0.000) 4.444 13.100 ( 2.354 2.354 0.000) 3.328 15.123 ( 0.105 0.105 0.000) 0.148 15.125 ( -0.383 -0.383 -0.000) 0.541 17.121 ( -2.260 -2.260 -0.000) 3.196 17.204 ( -2.305 -2.305 -0.000) 3.260 17.580 ( -14.771 -14.771 -0.000) 20.889 18.700 ( 0.655 0.655 0.000) 0.926 18.825 ( 2.876 2.876 0.000) 4.067 19.706 ( 6.691 6.691 0.000) 9.463 ======================= Grid point 3 (4/50) ======================= q-point: ( 0.00 0.00 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.214 ( 8.067 8.067 0.000) 11.409 2.319 ( 10.922 10.922 0.000) 15.446 2.489 ( -1.195 -1.195 -0.000) 1.690 2.542 ( -1.355 -1.355 -0.000) 1.916 2.601 ( -0.855 -0.855 -0.000) 1.209 2.884 ( 2.230 2.230 0.000) 3.153 2.891 ( 2.628 2.628 0.000) 3.716 2.933 ( 5.857 5.857 0.000) 8.283 3.281 ( 0.137 0.137 0.000) 0.193 3.308 ( -4.580 -4.580 -0.000) 6.476 3.458 ( -5.610 -5.610 -0.000) 7.934 3.671 ( -5.698 -5.698 -0.000) 8.058 3.683 ( 0.396 0.396 0.000) 0.560 4.203 ( -2.200 -2.200 -0.000) 3.112 4.374 ( 5.706 5.706 0.000) 8.069 4.510 ( 12.213 12.213 0.000) 17.272 4.687 ( 0.264 0.264 0.000) 0.373 4.696 ( -7.164 -7.164 -0.000) 10.131 4.808 ( -1.328 -1.328 -0.000) 1.878 4.810 ( -0.340 -0.340 -0.000) 0.481 5.064 ( 23.967 23.967 0.000) 33.894 5.069 ( -8.402 -8.402 -0.000) 11.883 5.086 ( -9.200 -9.200 -0.000) 13.010 5.571 ( 1.918 1.918 0.000) 2.712 5.907 ( -3.620 -3.620 -0.000) 5.120 5.956 ( -15.110 -15.110 -0.000) 21.369 6.115 ( -7.690 -7.690 -0.000) 10.876 6.398 ( -0.447 -0.447 -0.000) 0.632 6.632 ( 5.374 5.374 0.000) 7.599 6.680 ( -0.938 -0.938 -0.000) 1.327 6.885 ( 4.819 4.819 0.000) 6.815 6.970 ( 7.801 7.801 0.000) 11.032 7.121 ( -2.542 -2.542 -0.000) 3.594 7.676 ( -7.263 -7.263 -0.000) 10.271 7.886 ( 0.500 0.500 0.000) 0.707 8.482 ( 5.328 5.328 0.000) 7.535 8.824 ( 1.185 1.185 0.000) 1.676 9.168 ( -1.564 -1.564 -0.000) 2.211 9.173 ( 2.103 2.103 0.000) 2.975 9.738 ( -3.954 -3.954 -0.000) 5.592 10.552 ( 2.406 2.406 0.000) 3.403 10.637 ( -8.397 -8.397 -0.000) 11.875 11.312 ( -0.973 -0.973 -0.000) 1.376 11.385 ( 6.060 6.060 0.000) 8.570 12.181 ( 1.516 1.516 0.000) 2.144 13.141 ( 0.004 0.004 0.000) 0.005 15.102 ( -0.457 -0.457 -0.000) 0.646 15.127 ( 0.076 0.076 0.000) 0.108 17.040 ( -1.178 -1.178 -0.000) 1.666 17.051 ( -7.817 -7.817 -0.000) 11.055 17.130 ( -0.968 -0.968 -0.000) 1.368 18.711 ( 0.035 0.035 0.000) 0.050 18.922 ( 1.334 1.334 0.000) 1.886 19.921 ( 2.825 2.825 0.000) 3.996 ======================= Grid point 7 (5/50) ======================= q-point: ( 0.27 -0.02 0.02) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.393 ( -0.000 20.012 14.242) 24.562 1.400 ( -0.000 22.739 11.671) 25.559 2.213 ( -0.000 20.084 5.585) 20.846 2.392 ( 0.000 -1.472 -2.440) 2.850 2.562 ( -0.000 14.920 13.279) 19.973 2.696 ( -0.000 5.760 8.208) 10.027 2.707 ( -0.000 7.182 -0.024) 7.183 3.003 ( 0.000 4.668 -6.464) 7.973 3.093 ( -0.000 4.697 3.521) 5.870 3.295 ( -0.000 7.696 3.747) 8.560 3.356 ( -0.000 11.370 -0.963) 11.411 3.444 ( -0.000 0.728 3.497) 3.572 3.506 ( 0.000 -2.599 -2.074) 3.325 4.128 ( 0.000 -8.714 0.111) 8.715 4.150 ( 0.000 -12.151 0.811) 12.178 4.402 ( 0.000 -5.700 -0.483) 5.720 4.687 ( 0.000 -4.582 -1.757) 4.907 4.759 ( 0.000 -1.836 -1.399) 2.308 4.777 ( 0.000 -2.986 -3.552) 4.640 4.895 ( 0.000 -10.601 5.395) 11.895 5.357 ( 0.000 11.989 -13.149) 17.794 5.659 ( 0.000 -4.648 0.757) 4.709 5.720 ( 0.000 -2.376 -4.283) 4.898 5.761 ( -0.000 6.613 -0.140) 6.614 5.941 ( -0.000 4.823 0.531) 4.852 6.006 ( -0.000 9.401 1.434) 9.509 6.339 ( 0.000 -5.344 -0.197) 5.348 6.453 ( -0.000 7.431 -1.640) 7.610 6.590 ( -0.000 -0.889 2.269) 2.437 6.624 ( -0.000 -4.808 7.229) 8.682 6.916 ( 0.000 -8.446 -0.498) 8.460 7.386 ( 0.000 -11.110 -5.798) 12.532 7.447 ( 0.000 -7.559 2.369) 7.921 7.467 ( 0.000 -11.784 0.842) 11.814 7.841 ( -0.000 -5.751 11.426) 12.791 8.136 ( 0.000 5.498 -20.746) 21.462 8.661 ( -0.000 7.525 10.089) 12.586 8.763 ( -0.000 11.522 -4.649) 12.424 9.579 ( -0.000 5.397 13.029) 14.103 9.648 ( -0.000 3.620 -1.240) 3.827 10.534 ( -0.000 -8.494 6.665) 10.797 10.871 ( -0.000 16.414 -5.124) 17.195 11.317 ( 0.000 -3.278 -13.543) 13.934 11.678 ( 0.000 -9.863 2.619) 10.205 11.974 ( -0.000 -3.900 6.872) 7.901 12.445 ( 0.000 3.574 -22.073) 22.360 15.123 ( -0.000 -0.028 0.064) 0.070 15.125 ( 0.000 0.247 -0.417) 0.484 17.312 ( -0.000 -0.651 2.838) 2.911 17.404 ( -0.000 6.603 -1.802) 6.844 18.007 ( 0.000 4.565 -23.211) 23.656 18.397 ( -0.000 -21.823 15.202) 26.596 19.118 ( -0.000 0.218 20.006) 20.007 19.466 ( -0.000 4.320 -1.684) 4.637 ======================= Grid point 8 (6/50) ======================= q-point: ( 0.27 -0.02 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.828 ( 6.089 14.089 5.146) 16.188 1.927 ( 7.746 16.990 7.130) 19.988 2.316 ( -1.422 -1.490 -7.504) 7.782 2.472 ( 4.689 1.804 -6.126) 7.923 2.722 ( -5.464 3.484 3.607) 7.417 2.873 ( 2.340 4.646 6.479) 8.309 2.897 ( -0.156 7.727 4.685) 9.037 3.086 ( -5.151 3.764 6.718) 9.264 3.147 ( 1.598 -3.855 -3.411) 5.390 3.430 ( 0.756 2.261 4.619) 5.198 3.527 ( 3.902 1.176 -5.329) 6.709 3.644 ( 5.031 4.304 -4.097) 7.785 3.762 ( 4.863 10.891 -0.359) 11.933 3.960 ( -0.640 -8.196 -0.180) 8.223 4.050 ( 12.041 13.497 2.523) 18.263 4.256 ( 4.806 -6.481 2.021) 8.318 4.476 ( -5.686 -7.462 1.738) 9.542 4.678 ( -1.097 -2.911 1.715) 3.552 4.743 ( 3.285 -7.114 0.648) 7.863 4.782 ( 0.899 -0.957 -0.651) 1.466 5.334 ( -5.159 -10.772 5.582) 13.183 5.509 ( -13.090 -0.834 1.355) 13.187 5.580 ( -5.490 3.706 -6.530) 9.302 5.784 ( -11.095 6.468 -2.635) 13.111 6.047 ( 4.860 0.253 -7.116) 8.621 6.308 ( -0.549 4.415 -5.497) 7.072 6.319 ( -2.318 -2.625 7.122) 7.937 6.425 ( -1.298 -0.840 3.231) 3.582 6.506 ( -3.413 1.422 1.546) 4.008 6.622 ( -3.840 0.370 5.093) 6.388 6.700 ( -2.329 8.127 -5.696) 10.194 6.987 ( -7.120 -4.812 -0.277) 8.598 7.272 ( -4.599 -6.064 -1.444) 7.746 7.317 ( 5.891 -13.070 -3.048) 14.657 7.852 ( 13.376 -8.260 8.472) 17.858 8.337 ( 3.731 5.218 -11.013) 12.745 8.751 ( -0.929 2.907 7.714) 8.295 9.058 ( 2.531 11.612 -6.176) 13.394 9.541 ( -5.669 5.787 6.855) 10.612 9.834 ( 3.655 -5.872 -1.765) 7.138 10.416 ( 2.485 1.520 9.970) 10.387 11.075 ( -9.299 -6.353 -6.577) 13.042 11.241 ( -4.322 11.166 -5.026) 12.985 11.380 ( -2.851 -6.709 -0.558) 7.311 11.974 ( 9.475 -4.802 9.874) 14.503 12.608 ( 11.795 -3.142 -16.334) 20.391 15.120 ( -0.053 -0.222 0.020) 0.229 15.125 ( -0.190 0.014 -0.279) 0.338 17.240 ( -2.643 -1.664 4.855) 5.773 17.416 ( -7.130 -0.086 -0.572) 7.154 17.731 ( -16.080 -7.293 8.590) 19.635 18.272 ( 3.537 1.924 -17.142) 17.609 19.179 ( 2.641 1.573 16.073) 16.364 19.634 ( 5.297 5.149 -5.981) 9.505 ======================= Grid point 9 (7/50) ======================= q-point: ( 0.27 -0.02 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.176 ( 5.396 3.423 -2.884) 7.011 2.245 ( 5.001 -3.125 -3.052) 6.640 2.300 ( 3.235 -1.287 -1.857) 3.946 2.619 ( 6.836 2.590 -8.225) 11.004 2.674 ( -4.246 3.567 4.408) 7.084 2.887 ( -0.202 -5.490 -5.375) 7.686 2.986 ( 1.277 -0.088 3.463) 3.692 3.059 ( -3.582 5.151 12.944) 14.385 3.117 ( -0.412 5.939 -2.721) 6.545 3.452 ( -0.156 -9.348 4.077) 10.200 3.585 ( -2.806 -0.239 7.900) 8.386 3.629 ( 2.062 0.242 -6.937) 7.241 3.819 ( -6.768 7.350 -0.462) 10.002 4.093 ( 12.871 -2.874 -10.705) 16.986 4.206 ( -2.139 -5.572 5.944) 8.423 4.348 ( 11.644 2.145 1.536) 11.939 4.563 ( -1.196 -0.146 -1.622) 2.020 4.657 ( 6.699 -7.409 3.914) 10.728 4.738 ( 0.364 -0.580 -4.965) 5.012 4.991 ( -8.147 -0.847 5.036) 9.615 5.072 ( 7.658 5.546 4.947) 10.671 5.166 ( 0.092 -1.666 4.853) 5.132 5.343 ( -12.753 9.738 -3.876) 16.507 5.783 ( -9.440 -2.485 -0.517) 9.775 5.941 ( -8.891 1.970 -0.267) 9.110 5.995 ( -5.739 -2.191 2.996) 6.835 6.168 ( -9.874 1.509 0.319) 9.994 6.535 ( 4.688 -0.263 -7.616) 8.947 6.578 ( -1.783 4.512 -1.062) 4.967 6.779 ( -0.892 -1.221 -5.848) 6.040 6.824 ( 5.536 5.925 0.478) 8.123 6.929 ( 3.342 0.079 -3.531) 4.863 7.118 ( -5.214 4.317 2.691) 7.285 7.147 ( -1.799 -6.058 -1.846) 6.583 7.945 ( 12.703 -10.540 5.090) 17.273 8.458 ( -1.337 3.711 -0.338) 3.959 8.780 ( 1.357 -0.308 3.217) 3.505 9.292 ( -0.772 7.530 -5.609) 9.422 9.553 ( -3.639 2.584 5.913) 7.409 9.717 ( -4.209 2.390 -0.467) 4.862 10.535 ( -0.807 -9.906 2.041) 10.146 10.595 ( -1.204 -2.176 3.308) 4.139 11.307 ( -0.947 0.429 -6.383) 6.467 11.436 ( -3.726 9.955 -5.198) 11.832 12.067 ( 11.229 -8.608 13.163) 19.325 12.744 ( 9.879 -6.399 -11.359) 16.357 15.106 ( -0.186 -0.456 0.497) 0.699 15.127 ( 0.010 0.118 -0.152) 0.192 17.087 ( -7.914 -5.413 0.965) 9.637 17.172 ( -2.070 -0.498 5.374) 5.781 17.477 ( -9.479 5.948 9.572) 14.726 18.356 ( -2.258 4.238 -18.879) 19.480 19.254 ( 0.706 1.407 13.750) 13.840 19.825 ( 3.237 2.319 -7.865) 8.815 ======================= Grid point 13 (8/50) ======================= q-point: ( 0.27 -0.02 -0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.047 ( -15.028 15.028 16.152) 26.695 1.139 ( -14.715 14.715 17.713) 27.328 1.909 ( -24.313 24.313 26.447) 43.378 2.419 ( -0.341 0.341 0.757) 0.898 2.463 ( -3.330 3.330 7.241) 8.637 2.540 ( 0.050 -0.050 -1.742) 1.743 2.657 ( -3.947 3.947 4.464) 7.147 2.940 ( -1.512 1.512 2.100) 2.997 3.064 ( -7.517 7.517 -6.671) 12.550 3.178 ( -2.465 2.465 3.462) 4.913 3.284 ( -5.991 5.991 4.132) 9.426 3.467 ( 2.044 -2.044 7.490) 8.028 3.551 ( 0.274 -0.274 -1.940) 1.978 4.188 ( 9.272 -9.272 0.604) 13.127 4.318 ( 3.291 -3.291 0.448) 4.676 4.440 ( 0.783 -0.783 -5.332) 5.446 4.730 ( -0.155 0.155 -0.861) 0.888 4.774 ( 3.742 -3.742 -2.430) 5.823 4.835 ( 0.126 -0.126 -6.028) 6.030 5.191 ( -1.351 1.351 -8.098) 8.320 5.229 ( 5.396 -5.396 4.213) 8.717 5.348 ( 2.989 -2.989 0.125) 4.229 5.608 ( -9.963 9.963 4.280) 14.726 5.787 ( 4.148 -4.148 -7.394) 9.438 5.887 ( 2.182 -2.182 -1.955) 3.653 6.006 ( -8.177 8.177 -1.687) 11.687 6.263 ( 0.349 -0.349 -8.879) 8.893 6.447 ( -0.032 0.032 1.075) 1.076 6.648 ( 0.563 -0.563 7.900) 7.940 6.716 ( 3.774 -3.774 11.158) 12.368 6.946 ( 11.603 -11.603 -1.176) 16.451 7.349 ( 6.694 -6.694 -3.836) 10.215 7.550 ( 4.081 -4.081 -3.765) 6.891 7.770 ( -2.722 2.722 -7.004) 7.993 7.809 ( 1.888 -1.888 0.011) 2.670 8.366 ( -4.305 4.305 14.427) 15.659 8.393 ( -4.435 4.435 -1.948) 6.568 8.633 ( -5.802 5.802 -3.798) 9.041 9.360 ( 1.426 -1.426 10.758) 10.946 9.863 ( -11.083 11.083 -0.273) 15.676 10.425 ( 6.375 -6.375 -3.773) 9.773 10.766 ( -2.767 2.767 3.967) 5.572 11.352 ( 2.812 -2.812 -13.205) 13.791 11.830 ( 9.301 -9.301 4.796) 14.001 11.951 ( -4.595 4.595 -1.106) 6.591 12.468 ( -11.915 11.915 -25.047) 30.187 15.116 ( -0.064 0.064 -0.347) 0.358 15.127 ( -0.228 0.228 -0.094) 0.336 17.187 ( 1.287 -1.287 -1.304) 2.239 17.370 ( -2.582 2.582 1.911) 4.121 17.938 ( 1.193 -1.193 -22.107) 22.172 18.686 ( 17.632 -17.632 16.532) 29.917 19.160 ( -0.821 0.821 21.379) 21.411 19.434 ( -3.156 3.156 0.878) 4.549 ======================= Grid point 14 (9/50) ======================= q-point: (-0.46 -0.04 0.04) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.969 ( 0.000 -8.134 -3.997) 9.064 1.987 ( 0.000 -6.761 -11.836) 13.631 2.258 ( -0.000 1.141 6.280) 6.383 2.289 ( 0.000 4.050 -2.618) 4.822 2.912 ( 0.000 -6.349 -3.406) 7.205 2.950 ( -0.000 -3.084 4.640) 5.571 2.962 ( 0.000 -3.663 -2.218) 4.282 3.001 ( 0.000 -1.231 -0.387) 1.291 3.301 ( 0.000 -2.628 -5.942) 6.497 3.375 ( -0.000 3.241 4.336) 5.413 3.467 ( 0.000 -2.298 -0.852) 2.451 3.497 ( 0.000 1.333 -2.987) 3.271 3.796 ( 0.000 -22.557 -2.842) 22.735 3.945 ( -0.000 6.720 -2.251) 7.087 3.967 ( -0.000 3.223 2.484) 4.069 4.250 ( -0.000 12.766 -2.944) 13.102 4.553 ( 0.000 1.473 -1.259) 1.938 4.605 ( -0.000 6.272 5.530) 8.362 4.744 ( -0.000 -2.576 3.067) 4.006 4.822 ( -0.000 5.904 -2.849) 6.555 5.296 ( -0.000 -15.061 16.383) 22.254 5.570 ( 0.000 8.179 -8.313) 11.662 5.633 ( 0.000 -5.231 -0.532) 5.258 5.759 ( -0.000 5.155 1.110) 5.274 6.158 ( -0.000 4.714 3.947) 6.148 6.160 ( 0.000 0.765 -10.833) 10.860 6.422 ( 0.000 -17.329 -1.232) 17.373 6.534 ( -0.000 -11.200 10.356) 15.254 6.666 ( 0.000 5.441 -7.217) 9.039 6.688 ( 0.000 -0.848 -8.495) 8.538 6.779 ( -0.000 4.583 -0.988) 4.688 6.907 ( -0.000 14.597 11.445) 18.549 7.292 ( -0.000 3.256 1.454) 3.566 7.349 ( -0.000 7.775 -3.115) 8.376 7.781 ( -0.000 -9.580 23.398) 25.284 8.008 ( 0.000 10.448 -20.936) 23.398 8.892 ( -0.000 -7.584 5.822) 9.561 8.994 ( 0.000 1.593 -11.358) 11.469 9.676 ( -0.000 -4.087 3.692) 5.508 9.764 ( 0.000 3.260 -3.878) 5.066 10.754 ( 0.000 -2.652 -17.873) 18.068 10.813 ( -0.000 2.230 20.755) 20.875 11.168 ( 0.000 -17.787 6.330) 18.880 11.522 ( -0.000 14.207 -5.784) 15.339 12.075 ( -0.000 -2.379 17.270) 17.433 12.126 ( 0.000 1.965 -13.326) 13.470 15.119 ( -0.000 -0.195 0.328) 0.382 15.123 ( 0.000 0.137 -0.191) 0.234 17.394 ( -0.000 -1.588 7.689) 7.852 17.400 ( 0.000 -1.212 -4.375) 4.540 17.825 ( -0.000 -16.518 13.448) 21.300 18.227 ( 0.000 21.000 -13.142) 24.773 19.419 ( -0.000 -0.877 8.152) 8.199 19.455 ( 0.000 2.368 -12.770) 12.988 ======================= Grid point 15 (10/50) ======================= q-point: (-0.46 -0.04 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.740 ( 4.364 -15.432 -13.482) 20.951 1.794 ( 4.637 -12.745 -14.655) 19.967 2.313 ( 1.072 6.599 0.429) 6.700 2.448 ( 4.487 2.109 -3.439) 6.034 2.645 ( -4.562 -8.508 -4.074) 10.479 2.858 ( 0.885 -3.335 -2.275) 4.133 2.880 ( 2.201 -5.463 -2.516) 6.405 3.051 ( 9.958 -5.123 -0.362) 11.204 3.257 ( 4.157 -9.375 -8.915) 13.588 3.380 ( 1.041 -7.784 -5.833) 9.783 3.427 ( -1.211 2.776 4.769) 5.650 3.462 ( 7.288 -8.840 -0.338) 11.462 3.605 ( 4.765 0.341 -7.645) 9.015 4.034 ( -2.815 5.234 -1.560) 6.144 4.171 ( -2.383 9.551 1.253) 9.923 4.328 ( -0.023 -2.889 7.657) 8.184 4.626 ( -1.085 4.760 2.237) 5.370 4.687 ( -1.270 0.469 4.864) 5.049 4.692 ( -0.980 0.338 0.557) 1.177 5.061 ( 2.966 -4.493 7.403) 9.153 5.121 ( 5.077 9.553 -3.408) 11.342 5.364 ( -12.448 0.067 4.918) 13.385 5.642 ( -5.974 -1.604 -0.044) 6.185 5.837 ( 2.777 -1.338 -1.619) 3.481 5.953 ( -1.707 -5.162 -1.914) 5.764 6.166 ( 2.804 -8.201 -3.098) 9.204 6.214 ( -2.701 -10.345 5.360) 11.960 6.371 ( -1.969 11.901 -1.732) 12.186 6.617 ( -4.801 0.634 0.253) 4.850 6.775 ( -3.108 2.007 -3.056) 4.799 6.865 ( -2.524 11.960 -10.565) 16.156 7.085 ( -8.180 8.596 6.336) 13.451 7.383 ( -8.484 7.408 0.231) 11.266 7.501 ( 4.691 8.555 6.336) 11.633 7.699 ( 1.178 -5.456 14.162) 15.222 8.385 ( 8.486 8.687 -11.611) 16.802 8.740 ( 3.681 -8.567 2.954) 9.781 8.969 ( 2.925 -6.081 -18.563) 19.751 9.529 ( -3.601 -3.666 -2.380) 5.663 9.932 ( 10.367 4.129 1.114) 11.215 10.396 ( -13.800 -12.211 1.970) 18.532 10.897 ( 0.623 3.092 16.074) 16.381 10.986 ( 6.240 -6.499 -2.598) 9.377 11.710 ( -6.064 11.651 -5.424) 14.211 12.004 ( 4.807 -8.308 11.223) 14.768 12.310 ( 7.967 -0.111 -1.244) 8.064 15.111 ( -0.122 -0.345 0.499) 0.619 15.127 ( 0.110 0.046 0.021) 0.121 17.185 ( -7.273 -4.097 1.832) 8.547 17.382 ( -0.213 -0.668 8.852) 8.879 17.612 ( 4.661 -7.728 9.326) 12.978 18.542 ( -13.561 21.024 -11.756) 27.642 19.440 ( 1.553 -0.047 4.176) 4.455 19.551 ( 2.757 1.697 -15.211) 15.552 ======================= Grid point 18 (11/50) ======================= q-point: ( 0.54 -0.04 -0.39) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.979 ( -8.804 2.822 7.473) 11.888 2.089 ( -5.621 7.195 6.044) 10.950 2.210 ( -2.030 -1.663 -1.552) 3.049 2.371 ( 5.864 5.316 -1.225) 8.009 2.817 ( -6.990 -5.469 5.398) 10.387 2.892 ( -0.041 -3.557 -5.084) 6.205 2.980 ( -3.555 1.130 2.460) 4.468 3.070 ( 3.982 2.786 -1.062) 4.974 3.318 ( -2.482 1.167 10.023) 10.392 3.368 ( 2.224 -0.137 -8.340) 8.633 3.509 ( -5.222 3.370 -0.077) 6.216 3.601 ( 1.693 8.031 3.262) 8.832 3.769 ( -10.120 -1.676 0.860) 10.294 3.950 ( 9.579 -2.545 -0.319) 9.916 4.079 ( -11.248 13.040 -0.183) 17.222 4.307 ( 5.770 3.311 1.767) 6.883 4.545 ( 0.721 -0.443 3.986) 4.075 4.622 ( 5.232 0.949 -5.968) 7.993 4.714 ( -2.151 -2.230 -1.169) 3.312 4.829 ( 10.507 2.764 2.240) 11.093 5.317 ( -11.738 0.526 -13.099) 17.597 5.419 ( -3.973 -11.602 0.808) 12.290 5.615 ( 2.171 -5.956 -1.845) 6.602 5.756 ( 9.657 1.176 10.018) 13.964 6.045 ( -3.973 -9.278 2.340) 10.361 6.138 ( 4.617 -2.981 -3.565) 6.551 6.355 ( -9.755 -4.866 -4.472) 11.783 6.537 ( -11.787 -0.358 -5.444) 12.988 6.607 ( 12.059 -6.270 8.502) 16.032 6.624 ( -0.204 -3.336 7.445) 8.161 6.720 ( -1.035 -0.786 3.095) 3.357 6.910 ( 8.525 -0.546 -5.527) 10.175 7.244 ( 4.425 -6.169 -1.100) 7.672 7.267 ( 8.401 -1.707 -1.509) 8.704 7.929 ( -12.159 10.429 -15.213) 22.092 8.176 ( 10.846 10.240 12.513) 19.470 8.912 ( -6.968 1.987 -7.525) 10.447 9.011 ( 1.763 1.880 13.311) 13.558 9.638 ( -6.417 -2.735 1.250) 7.087 9.792 ( 7.658 1.091 -1.254) 7.836 10.651 ( -9.930 -7.112 8.169) 14.694 10.808 ( 5.340 -1.705 -14.705) 15.737 11.171 ( -11.204 0.750 -0.126) 11.230 11.441 ( 13.305 -6.252 5.089) 15.557 12.168 ( -6.609 9.499 -8.826) 14.554 12.275 ( 3.385 10.045 3.620) 11.202 15.118 ( -0.285 -0.100 -0.311) 0.434 15.123 ( 0.231 -0.027 0.145) 0.275 17.292 ( -5.038 -7.852 -0.179) 9.331 17.370 ( 2.073 -3.883 -4.115) 6.025 17.810 ( -11.610 -1.230 -9.548) 15.082 18.123 ( 17.686 -8.405 11.371) 22.644 19.459 ( -1.724 3.419 -9.481) 10.225 19.505 ( 2.394 3.898 13.197) 13.967 ======================= Grid point 19 (12/50) ======================= q-point: ( 0.54 -0.04 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.923 ( -7.599 7.599 9.785) 14.534 1.934 ( -13.108 13.108 9.134) 20.666 2.301 ( 2.578 -2.578 -0.523) 3.683 2.566 ( -2.318 2.318 -0.139) 3.282 2.584 ( -2.656 2.656 7.685) 8.554 2.862 ( 1.318 -1.318 -1.498) 2.391 2.943 ( -3.946 3.946 2.249) 6.017 3.236 ( -5.890 5.890 5.755) 10.124 3.263 ( 4.216 -4.216 1.400) 6.125 3.391 ( -2.455 2.455 6.352) 7.239 3.397 ( 1.309 -1.309 -9.628) 9.805 3.674 ( -8.697 8.697 -2.997) 12.659 3.738 ( -6.620 6.620 8.462) 12.619 4.046 ( 9.191 -9.191 -1.265) 13.059 4.144 ( -14.038 14.038 4.469) 20.349 4.321 ( 0.200 -0.200 -5.434) 5.442 4.591 ( 2.487 -2.487 -0.055) 3.518 4.636 ( 2.430 -2.430 -5.565) 6.541 4.673 ( 1.022 -1.022 1.340) 1.970 5.068 ( 7.041 -7.041 -0.151) 9.959 5.181 ( -6.557 6.557 -10.974) 14.368 5.262 ( 1.133 -1.133 10.285) 10.409 5.447 ( 7.180 -7.180 -2.531) 10.464 5.797 ( 3.123 -3.123 -10.080) 11.005 5.977 ( 5.282 -5.282 18.456) 19.910 6.165 ( -0.423 0.423 -9.345) 9.364 6.204 ( 1.088 -1.088 -0.068) 1.540 6.381 ( -2.668 2.668 -6.134) 7.202 6.501 ( -1.717 1.717 5.785) 6.274 6.691 ( 7.781 -7.781 4.612) 11.932 6.827 ( 2.427 -2.427 8.005) 8.709 6.909 ( 4.637 -4.637 0.580) 6.583 7.195 ( 6.793 -6.793 -3.677) 10.287 7.457 ( 7.583 -7.583 -7.745) 13.228 7.879 ( -11.308 11.308 -9.864) 18.789 8.439 ( 2.835 -2.835 3.886) 5.584 8.844 ( -5.981 5.981 -5.786) 10.249 9.063 ( -4.116 4.116 19.413) 20.267 9.493 ( -0.594 0.594 4.410) 4.489 9.989 ( 8.919 -8.919 -4.365) 13.347 10.303 ( -8.447 8.447 -0.380) 11.952 10.854 ( 3.744 -3.744 -14.594) 15.525 11.106 ( -4.703 4.703 6.776) 9.495 11.510 ( 10.103 -10.103 6.592) 15.735 12.210 ( -10.960 10.960 -11.342) 19.207 12.443 ( -4.180 4.180 -0.955) 5.988 15.112 ( -0.202 0.202 -0.536) 0.608 15.126 ( 0.139 -0.139 0.101) 0.221 17.079 ( 1.913 -1.913 -1.641) 3.164 17.346 ( 3.301 -3.301 -6.259) 7.808 17.698 ( -3.554 3.554 -6.172) 7.960 18.217 ( 15.306 -15.306 10.789) 24.186 19.484 ( -2.511 2.511 -8.413) 9.132 19.592 ( -0.765 0.765 14.854) 14.893 ======================= Grid point 21 (13/50) ======================= q-point: (-0.20 -0.05 0.05) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.917 ( 0.000 -20.948 -20.139) 29.059 0.944 ( 0.000 -21.005 -20.654) 29.459 1.590 ( 0.000 -29.735 -36.859) 47.358 2.410 ( 0.000 -0.207 -2.610) 2.619 2.421 ( 0.000 -2.432 -4.855) 5.430 2.585 ( 0.000 -3.459 -5.373) 6.390 2.594 ( 0.000 -3.095 0.429) 3.124 2.918 ( -0.000 -2.931 5.951) 6.634 2.972 ( 0.000 -6.351 2.652) 6.882 3.182 ( 0.000 -3.150 -6.219) 6.971 3.192 ( 0.000 -4.355 -3.968) 5.892 3.521 ( 0.000 10.443 -10.549) 14.844 3.552 ( -0.000 1.499 1.646) 2.226 4.323 ( -0.000 8.227 -0.034) 8.227 4.334 ( -0.000 5.102 -0.866) 5.175 4.443 ( -0.000 -0.947 8.916) 8.966 4.717 ( 0.000 -0.750 0.390) 0.846 4.824 ( -0.000 2.660 4.338) 5.088 4.825 ( -0.000 1.504 5.715) 5.909 5.148 ( -0.000 9.835 -0.685) 9.859 5.211 ( -0.000 0.662 3.350) 3.415 5.476 ( 0.000 -9.877 -6.670) 11.918 5.675 ( 0.000 -7.663 -2.337) 8.011 5.709 ( -0.000 -8.517 9.527) 12.779 5.873 ( -0.000 -0.521 7.611) 7.628 5.915 ( -0.000 -0.631 6.529) 6.559 6.313 ( -0.000 -4.439 6.986) 8.277 6.404 ( 0.000 -4.322 2.328) 4.909 6.652 ( 0.000 7.525 -10.085) 12.583 6.770 ( 0.000 6.687 -14.352) 15.833 7.094 ( -0.000 7.393 3.966) 8.390 7.371 ( -0.000 -17.846 13.153) 22.169 7.541 ( -0.000 4.394 7.934) 9.070 7.751 ( -0.000 12.876 -4.823) 13.749 7.925 ( 0.000 3.055 -15.050) 15.357 8.139 ( -0.000 6.594 4.644) 8.065 8.452 ( 0.000 -11.671 -7.295) 13.763 8.571 ( -0.000 -5.953 4.264) 7.323 9.491 ( 0.000 -0.180 -13.429) 13.431 9.590 ( 0.000 -1.823 0.672) 1.943 10.590 ( -0.000 -9.373 5.487) 10.860 10.698 ( -0.000 5.433 -0.818) 5.494 11.384 ( -0.000 2.632 13.256) 13.515 11.815 ( -0.000 1.754 1.947) 2.621 12.026 ( 0.000 1.308 -4.696) 4.875 12.251 ( -0.000 -15.262 20.461) 25.526 15.118 ( -0.000 -0.301 0.390) 0.493 15.121 ( 0.000 -0.309 0.158) 0.347 17.270 ( 0.000 -5.055 1.440) 5.256 17.279 ( -0.000 -3.662 2.031) 4.187 17.950 ( -0.000 -1.383 26.356) 26.392 18.957 ( 0.000 31.398 -19.688) 37.060 19.124 ( 0.000 0.489 -22.691) 22.696 19.401 ( 0.000 -0.723 -3.935) 4.001 ======================= Grid point 23 (14/50) ======================= q-point: (-0.20 -0.05 0.34) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.469 ( 20.761 7.804 -10.121) 24.379 1.504 ( 19.324 9.387 -11.159) 24.209 2.314 ( 6.224 6.541 -0.877) 9.072 2.414 ( 1.759 1.921 1.922) 3.237 2.617 ( 5.689 -2.871 -1.133) 6.473 2.632 ( 14.600 5.683 -12.525) 20.059 2.762 ( 5.521 3.325 -6.015) 8.816 2.996 ( 3.751 -2.450 -6.983) 8.297 3.168 ( 2.311 8.642 2.750) 9.359 3.337 ( 8.172 0.670 -0.419) 8.210 3.428 ( 9.877 6.102 -1.647) 11.726 3.511 ( 6.016 6.946 0.286) 9.194 3.543 ( 0.534 4.444 2.506) 5.130 3.998 ( -6.858 -5.438 -1.683) 8.913 4.185 ( -9.149 -1.922 0.210) 9.351 4.388 ( -4.478 -1.559 -0.331) 4.753 4.641 ( -7.211 -4.627 0.234) 8.571 4.727 ( -1.733 -0.233 1.008) 2.018 4.814 ( -1.643 0.690 5.357) 5.646 4.951 ( -12.099 4.770 -5.615) 14.166 5.316 ( 8.322 -3.582 8.253) 12.256 5.441 ( 3.703 -15.068 1.857) 15.627 5.689 ( -6.988 -5.970 1.913) 9.387 5.754 ( -2.259 -4.064 -4.361) 6.375 5.904 ( 11.761 6.210 -0.199) 13.301 6.137 ( 5.012 6.193 0.852) 8.012 6.328 ( 4.809 -4.702 5.190) 8.495 6.419 ( -1.224 1.904 4.461) 5.003 6.604 ( -3.793 0.581 -4.940) 6.255 6.626 ( -4.702 0.437 -6.736) 8.226 6.726 ( -6.897 -12.852 -1.682) 14.682 7.137 ( -10.135 -14.371 -1.392) 17.640 7.415 ( -6.914 -5.144 2.634) 9.011 7.615 ( -12.431 7.530 5.111) 15.406 7.911 ( 2.812 3.026 0.612) 4.176 8.298 ( -1.606 12.511 2.557) 12.870 8.629 ( 8.805 -2.326 -8.597) 12.524 8.813 ( 10.701 4.336 4.133) 12.264 9.414 ( 5.205 -5.566 -8.381) 11.327 9.942 ( -2.539 15.350 0.014) 15.558 10.387 ( 0.865 -11.280 -2.032) 11.494 10.895 ( 10.605 3.122 -1.110) 11.111 11.273 ( -4.467 -4.205 13.056) 14.426 11.592 ( -11.712 -8.883 -4.833) 15.473 12.019 ( 0.660 5.882 -4.551) 7.467 12.623 ( 2.560 12.172 22.688) 25.874 15.119 ( 0.192 -0.091 0.248) 0.327 15.128 ( -0.121 0.034 0.103) 0.162 17.219 ( 3.022 -6.822 1.268) 7.569 17.394 ( 0.504 -1.242 -5.481) 5.643 17.882 ( -4.896 -10.029 7.449) 13.418 18.366 ( -10.785 -2.574 2.089) 11.283 19.165 ( 0.081 3.153 -19.853) 20.102 19.524 ( 4.977 4.887 3.188) 7.669 ======================= Grid point 24 (15/50) ======================= q-point: (-0.20 -0.05 0.48) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.007 ( 10.730 9.806 -1.420) 14.605 2.129 ( 16.456 10.351 -5.945) 20.329 2.314 ( -3.229 1.627 7.545) 8.367 2.552 ( 4.202 0.616 0.160) 4.250 2.658 ( -0.665 1.916 3.075) 3.684 2.889 ( 4.829 -0.468 -0.783) 4.914 2.940 ( 3.946 3.536 -7.095) 8.855 2.990 ( 1.510 -3.264 -12.892) 13.384 3.147 ( -7.332 -2.171 5.204) 9.250 3.490 ( 4.005 3.694 -6.420) 8.420 3.603 ( 1.744 2.897 6.485) 7.314 3.610 ( 0.906 -3.281 -4.004) 5.256 3.841 ( -9.952 -8.624 0.859) 13.197 4.017 ( 8.905 14.132 8.829) 18.894 4.302 ( 0.249 4.208 -2.458) 4.880 4.355 ( -7.759 -4.342 -5.097) 10.249 4.486 ( 17.203 18.413 -0.121) 25.199 4.681 ( 0.880 2.368 0.427) 2.562 4.769 ( -0.348 -1.519 5.588) 5.801 4.850 ( -6.057 5.449 -6.031) 10.137 5.081 ( 0.966 -14.354 -4.658) 15.122 5.286 ( -7.375 -10.908 1.461) 13.248 5.407 ( -10.630 -8.185 -9.979) 16.720 5.586 ( 10.791 -5.072 1.554) 12.024 6.017 ( -0.998 -6.963 5.494) 8.925 6.135 ( -10.179 -9.552 5.009) 14.830 6.292 ( -10.733 -3.807 -4.984) 12.431 6.375 ( 4.757 -4.403 7.137) 9.641 6.572 ( 12.404 6.280 -0.556) 13.914 6.655 ( -2.689 6.760 -3.111) 7.913 6.714 ( 8.029 4.154 3.872) 9.834 6.866 ( 3.156 -3.438 -2.151) 5.138 7.156 ( -5.149 -5.248 2.983) 7.934 7.428 ( -15.644 3.227 9.963) 18.826 8.011 ( 3.215 0.135 -3.451) 4.719 8.475 ( -4.506 9.528 1.466) 10.641 8.747 ( 4.166 0.702 -9.477) 10.376 9.113 ( 8.817 2.585 3.289) 9.759 9.421 ( 6.200 -5.568 -8.240) 11.719 9.821 ( -9.250 -4.314 1.574) 10.327 10.486 ( 6.632 3.345 -1.848) 7.654 10.848 ( -13.795 -11.264 2.343) 17.963 11.221 ( 9.984 3.178 2.576) 10.789 11.319 ( -1.675 -2.643 2.395) 3.940 12.177 ( -1.638 8.314 -9.305) 12.585 12.848 ( -2.700 9.193 16.532) 19.108 15.116 ( -0.462 -0.322 -0.238) 0.611 15.124 ( 0.156 0.079 0.181) 0.252 17.132 ( 3.164 -6.849 0.754) 7.583 17.244 ( -7.334 -8.849 -0.965) 11.534 17.441 ( -4.221 -9.075 -16.385) 19.200 18.306 ( 0.818 0.386 21.458) 21.477 19.235 ( 0.596 2.187 -17.664) 17.808 19.752 ( 4.421 5.106 7.106) 9.804 ======================= Grid point 25 (16/50) ======================= q-point: (-0.20 -0.05 -0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.269 ( -2.121 2.121 6.981) 7.598 2.272 ( 0.409 -0.409 3.407) 3.456 2.445 ( -6.304 6.304 -3.858) 9.714 2.568 ( 3.684 -3.684 -5.044) 7.251 2.767 ( -3.450 3.450 7.349) 8.821 2.897 ( -2.064 2.064 3.146) 4.291 2.983 ( 2.616 -2.616 -9.733) 10.413 2.992 ( 1.531 -1.531 -2.817) 3.553 3.085 ( 3.459 -3.459 1.789) 5.209 3.409 ( -0.747 0.747 -4.873) 4.987 3.610 ( -1.165 1.165 -15.706) 15.792 3.636 ( 2.088 -2.088 4.135) 5.082 3.677 ( 2.925 -2.925 4.638) 6.214 4.206 ( -1.952 1.952 -7.430) 7.927 4.316 ( -5.648 5.648 15.643) 17.565 4.484 ( -0.701 0.701 -0.124) 0.999 4.531 ( -0.995 0.995 2.120) 2.545 4.722 ( 5.896 -5.896 -3.073) 8.886 4.741 ( 0.288 -0.288 5.553) 5.568 4.927 ( -11.632 11.632 -9.974) 19.237 5.006 ( 8.499 -8.499 4.470) 12.824 5.183 ( -2.497 2.497 -16.185) 16.566 5.458 ( -1.150 1.150 6.307) 6.513 5.586 ( 1.128 -1.128 -0.071) 1.596 5.694 ( 9.556 -9.556 0.426) 13.521 5.957 ( 7.249 -7.249 0.449) 10.261 5.995 ( -4.345 4.345 -4.921) 7.872 6.375 ( 6.836 -6.836 9.056) 13.247 6.707 ( -2.016 2.016 -4.210) 5.085 6.772 ( 0.817 -0.817 -0.239) 1.180 6.978 ( -2.474 2.474 2.433) 4.261 6.996 ( 3.931 -3.931 -1.899) 5.875 7.003 ( -1.981 1.981 6.730) 7.290 7.169 ( -7.443 7.443 11.985) 15.951 8.046 ( 2.063 -2.063 -4.795) 5.613 8.517 ( -6.033 6.033 5.434) 10.115 8.812 ( -1.404 1.404 -10.536) 10.721 9.248 ( 3.119 -3.119 0.743) 4.473 9.428 ( 7.169 -7.169 -9.441) 13.853 9.657 ( 0.384 -0.384 3.401) 3.444 10.519 ( -2.304 2.304 -0.575) 3.309 10.597 ( 1.316 -1.316 -0.600) 1.956 11.280 ( 1.007 -1.007 3.228) 3.528 11.390 ( 1.749 -1.749 5.945) 6.439 12.256 ( -5.689 5.689 -11.457) 14.000 12.913 ( -5.587 5.587 12.791) 15.034 15.105 ( -0.091 0.091 -0.697) 0.709 15.127 ( -0.007 0.007 0.120) 0.120 16.986 ( 0.831 -0.831 -1.028) 1.562 17.089 ( 5.199 -5.199 0.583) 7.375 17.340 ( 2.477 -2.477 -16.678) 17.042 18.323 ( 1.030 -1.030 22.491) 22.538 19.267 ( -0.402 0.402 -16.809) 16.819 19.862 ( -0.222 0.222 7.932) 7.939 ======================= Grid point 29 (17/50) ======================= q-point: ( 0.07 -0.07 0.07) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( -0.000 29.042 0.000) 29.042 0.655 ( -0.000 30.098 0.000) 30.098 1.116 ( -0.000 51.181 0.000) 51.181 2.363 ( -0.000 1.765 0.000) 1.765 2.389 ( -0.000 3.730 0.000) 3.730 2.510 ( -0.000 1.154 0.000) 1.154 2.601 ( -0.000 3.416 0.000) 3.416 3.001 ( -0.000 1.515 0.000) 1.515 3.046 ( -0.000 5.851 0.000) 5.851 3.055 ( -0.000 1.260 0.000) 1.260 3.158 ( -0.000 8.342 0.000) 8.342 3.323 ( -0.000 2.420 0.000) 2.420 3.572 ( 0.000 -1.267 -0.000) 1.267 4.323 ( 0.000 -4.887 -0.000) 4.887 4.324 ( 0.000 -9.208 -0.000) 9.208 4.532 ( 0.000 -4.261 -0.000) 4.261 4.717 ( -0.000 1.313 0.000) 1.313 4.872 ( 0.000 -3.800 -0.000) 3.800 4.892 ( 0.000 -2.272 -0.000) 2.272 5.113 ( 0.000 -14.781 -0.000) 14.781 5.293 ( -0.000 7.310 0.000) 7.310 5.401 ( -0.000 11.104 0.000) 11.104 5.638 ( -0.000 8.027 0.000) 8.027 5.852 ( -0.000 5.580 0.000) 5.580 5.996 ( -0.000 0.586 0.000) 0.586 6.025 ( 0.000 -13.083 -0.000) 13.083 6.410 ( 0.000 -0.449 -0.000) 0.449 6.412 ( 0.000 -2.575 -0.000) 2.575 6.500 ( -0.000 4.621 0.000) 4.621 6.563 ( 0.000 -2.189 -0.000) 2.189 7.137 ( 0.000 -8.887 -0.000) 8.887 7.622 ( 0.000 -5.854 -0.000) 5.854 7.653 ( 0.000 -10.866 -0.000) 10.866 7.720 ( 0.000 -11.864 -0.000) 11.864 7.726 ( -0.000 2.239 0.000) 2.239 8.335 ( -0.000 4.635 0.000) 4.635 8.379 ( -0.000 8.149 0.000) 8.149 8.664 ( -0.000 7.114 0.000) 7.114 9.115 ( -0.000 9.168 0.000) 9.168 9.597 ( -0.000 2.052 0.000) 2.052 10.651 ( -0.000 9.215 0.000) 9.215 10.676 ( 0.000 -8.008 -0.000) 8.008 11.532 ( 0.000 -2.406 -0.000) 2.406 11.825 ( 0.000 -5.732 -0.000) 5.732 11.972 ( 0.000 -2.155 -0.000) 2.155 12.828 ( 0.000 -1.967 -0.000) 1.967 15.120 ( -0.000 0.101 0.000) 0.101 15.123 ( -0.000 0.332 0.000) 0.332 17.286 ( -0.000 5.117 0.000) 5.117 17.321 ( 0.000 -2.125 -0.000) 2.125 18.428 ( 0.000 -1.719 -0.000) 1.719 18.433 ( 0.000 -8.630 -0.000) 8.630 18.688 ( -0.000 2.505 0.000) 2.505 19.357 ( -0.000 5.050 0.000) 5.050 ======================= Grid point 30 (18/50) ======================= q-point: ( 0.07 -0.07 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.354 ( 9.264 25.104 0.000) 26.759 1.366 ( 12.919 21.376 0.000) 24.976 2.313 ( 14.607 30.646 0.000) 33.949 2.426 ( 1.302 1.971 0.000) 2.362 2.526 ( 4.274 4.074 0.000) 5.905 2.547 ( -0.202 2.361 0.000) 2.369 2.716 ( 0.912 5.442 0.000) 5.518 2.896 ( -8.155 2.277 0.000) 8.467 3.216 ( 9.093 3.054 0.000) 9.592 3.315 ( 0.059 3.466 0.000) 3.466 3.430 ( 5.747 14.587 0.000) 15.679 3.504 ( 10.249 8.834 0.000) 13.530 3.580 ( 5.684 1.816 0.000) 5.967 3.975 ( -7.023 -8.214 -0.000) 10.807 4.187 ( -1.613 -8.793 -0.000) 8.939 4.377 ( -2.158 -6.393 -0.000) 6.748 4.653 ( -7.411 -7.880 -0.000) 10.818 4.724 ( 0.928 -1.872 -0.000) 2.090 4.880 ( 1.704 -2.125 -0.000) 2.724 4.882 ( 4.733 -13.603 -0.000) 14.403 5.434 ( -20.659 3.633 0.000) 20.976 5.434 ( -3.408 9.397 0.000) 9.996 5.622 ( -4.086 -13.502 -0.000) 14.107 5.798 ( -11.593 -1.972 -0.000) 11.759 5.894 ( 10.913 16.110 0.000) 19.459 6.170 ( 5.673 4.027 0.000) 6.957 6.423 ( -1.926 1.459 0.000) 2.416 6.468 ( 8.085 -2.577 -0.000) 8.486 6.494 ( -2.401 -0.188 -0.000) 2.408 6.551 ( -0.289 -1.103 -0.000) 1.140 6.726 ( -12.603 -7.233 -0.000) 14.531 7.106 ( -15.172 -9.852 -0.000) 18.090 7.450 ( -3.576 -7.605 -0.000) 8.404 7.688 ( 11.314 -14.212 -0.000) 18.166 7.882 ( 13.280 -0.419 -0.000) 13.287 8.261 ( -11.483 5.564 0.000) 12.760 8.630 ( 4.653 5.236 0.000) 7.005 8.915 ( 2.818 10.600 0.000) 10.968 9.251 ( -3.557 7.757 0.000) 8.534 9.941 ( 17.465 -1.739 -0.000) 17.551 10.357 ( -8.997 -4.177 -0.000) 9.919 10.889 ( 0.233 13.727 0.000) 13.729 11.449 ( -2.462 -2.304 -0.000) 3.372 11.511 ( -12.379 -13.549 -0.000) 18.352 11.960 ( 6.300 -1.937 -0.000) 6.591 12.938 ( 11.677 -4.186 -0.000) 12.405 15.121 ( 0.008 0.085 0.000) 0.085 15.130 ( -0.058 0.027 0.000) 0.064 17.242 ( -1.263 -3.467 -0.000) 3.690 17.275 ( -10.596 6.820 0.000) 12.601 17.901 ( -15.618 -12.661 -0.000) 20.105 18.612 ( 8.507 -3.285 -0.000) 9.119 18.783 ( 1.162 4.789 0.000) 4.928 19.561 ( 6.231 6.813 0.000) 9.232 ======================= Grid point 31 (19/50) ======================= q-point: ( 0.07 -0.07 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.001 ( 11.276 12.752 0.000) 17.022 2.051 ( 12.379 16.459 0.000) 20.595 2.460 ( 1.624 -2.410 -0.000) 2.907 2.564 ( -1.413 0.884 0.000) 1.666 2.677 ( -1.389 4.972 0.000) 5.162 2.802 ( 3.887 3.972 0.000) 5.558 2.838 ( -1.184 2.779 0.000) 3.021 2.875 ( 1.361 6.624 0.000) 6.762 3.298 ( -1.926 0.721 0.000) 2.057 3.323 ( 3.663 -8.166 -0.000) 8.949 3.582 ( -6.871 2.839 0.000) 7.434 3.658 ( 2.261 1.860 0.000) 2.928 3.854 ( -8.471 -9.695 -0.000) 12.874 4.128 ( 15.066 10.533 0.000) 18.383 4.267 ( 6.052 -0.125 -0.000) 6.053 4.335 ( -3.056 -5.504 -0.000) 6.296 4.459 ( 19.287 19.846 0.000) 27.674 4.699 ( 2.094 -1.396 -0.000) 2.517 4.747 ( 6.617 -5.520 -0.000) 8.617 4.841 ( -0.931 -1.938 -0.000) 2.150 5.031 ( -19.169 0.864 0.000) 19.189 5.200 ( -4.102 -13.498 -0.000) 14.108 5.401 ( -18.229 -4.732 -0.000) 18.833 5.603 ( -4.222 10.413 0.000) 11.237 6.055 ( -8.913 -4.949 -0.000) 10.195 6.198 ( -0.400 -15.497 -0.000) 15.502 6.223 ( -10.348 -4.058 -0.000) 11.115 6.465 ( -4.369 5.155 0.000) 6.758 6.550 ( 2.693 12.307 0.000) 12.598 6.647 ( 10.696 -0.010 -0.000) 10.696 6.780 ( 4.002 8.017 0.000) 8.960 6.825 ( -2.218 2.087 0.000) 3.046 7.196 ( -4.497 -5.453 -0.000) 7.068 7.557 ( 9.382 -19.195 -0.000) 21.365 8.134 ( -14.208 9.521 0.000) 17.103 8.187 ( 19.164 -5.695 -0.000) 19.992 8.788 ( 2.246 2.624 0.000) 3.454 9.154 ( -0.163 8.441 0.000) 8.443 9.290 ( -6.983 6.917 0.000) 9.829 9.836 ( -4.221 -8.703 -0.000) 9.673 10.465 ( 6.368 5.117 0.000) 8.170 10.865 ( -12.288 -15.216 -0.000) 19.558 11.258 ( 3.562 12.025 0.000) 12.541 11.360 ( -3.173 0.063 0.000) 3.173 12.071 ( 8.397 -3.610 -0.000) 9.140 13.049 ( 8.646 -6.216 -0.000) 10.649 15.113 ( -0.531 -0.642 -0.000) 0.833 15.126 ( 0.026 0.134 0.000) 0.136 17.147 ( -0.659 -2.928 -0.000) 3.002 17.179 ( -10.879 6.197 0.000) 12.520 17.290 ( -14.256 -11.173 -0.000) 18.113 18.675 ( 3.616 -2.391 -0.000) 4.335 18.909 ( -0.034 5.097 0.000) 5.097 19.831 ( 5.531 4.929 0.000) 7.409 ======================= Grid point 32 (20/50) ======================= q-point: ( 0.07 -0.07 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.322 ( -0.818 0.818 0.000) 1.157 2.397 ( 5.652 -5.652 -0.000) 7.993 2.400 ( 3.895 -3.895 -0.000) 5.508 2.532 ( -3.003 3.003 0.000) 4.247 2.690 ( -7.135 7.135 0.000) 10.090 2.885 ( 2.139 -2.139 -0.000) 3.025 2.930 ( -0.216 0.216 0.000) 0.305 3.014 ( 2.066 -2.066 -0.000) 2.922 3.272 ( -1.687 1.687 0.000) 2.385 3.297 ( -1.277 1.277 0.000) 1.806 3.344 ( 0.191 -0.191 -0.000) 0.270 3.670 ( -4.562 4.562 0.000) 6.452 3.689 ( -0.244 0.244 0.000) 0.345 4.167 ( 1.061 -1.061 -0.000) 1.500 4.478 ( 1.785 -1.785 -0.000) 2.525 4.570 ( -0.452 0.452 0.000) 0.639 4.614 ( 5.411 -5.411 -0.000) 7.652 4.686 ( 9.663 -9.663 -0.000) 13.666 4.710 ( -2.947 2.947 0.000) 4.167 4.803 ( -0.314 0.314 0.000) 0.444 4.918 ( 2.478 -2.478 -0.000) 3.504 5.100 ( -9.905 9.905 0.000) 14.007 5.546 ( -0.325 0.325 0.000) 0.459 5.594 ( -1.518 1.518 0.000) 2.146 5.682 ( -7.972 7.972 0.000) 11.274 5.929 ( 7.966 -7.966 -0.000) 11.265 5.954 ( -7.156 7.156 0.000) 10.120 6.474 ( -7.402 7.402 0.000) 10.468 6.653 ( 1.866 -1.866 -0.000) 2.639 6.767 ( -5.790 5.790 0.000) 8.189 6.957 ( -1.573 1.573 0.000) 2.225 7.030 ( 3.181 -3.181 -0.000) 4.498 7.084 ( 0.762 -0.762 -0.000) 1.077 7.349 ( 15.536 -15.536 -0.000) 21.971 8.087 ( -12.148 12.148 0.000) 17.179 8.349 ( 15.349 -15.349 -0.000) 21.707 8.839 ( -0.223 0.223 0.000) 0.316 9.245 ( -4.483 4.483 0.000) 6.341 9.281 ( -9.458 9.458 0.000) 13.375 9.694 ( 0.060 -0.060 -0.000) 0.084 10.512 ( 2.160 -2.160 -0.000) 3.055 10.592 ( -0.013 0.013 0.000) 0.018 11.326 ( -2.299 2.299 0.000) 3.252 11.465 ( -1.613 1.613 0.000) 2.281 12.126 ( 6.700 -6.700 -0.000) 9.476 13.065 ( 6.652 -6.652 -0.000) 9.407 15.096 ( 0.056 -0.056 -0.000) 0.079 15.128 ( -0.011 0.011 0.000) 0.015 16.974 ( -0.778 0.778 0.000) 1.100 17.107 ( 1.126 -1.126 -0.000) 1.593 17.134 ( -9.444 9.444 0.000) 13.355 18.684 ( 2.335 -2.335 -0.000) 3.302 18.968 ( -2.926 2.926 0.000) 4.138 19.950 ( 0.188 -0.188 -0.000) 0.266 ======================= Grid point 37 (21/50) ======================= q-point: ( 0.34 -0.09 0.09) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.764 ( -0.000 14.428 8.047) 16.520 1.836 ( -0.000 17.592 6.218) 18.658 2.352 ( 0.000 -2.510 -6.961) 7.400 2.401 ( 0.000 3.627 -6.534) 7.473 2.798 ( -0.000 3.685 9.695) 10.372 2.853 ( -0.000 4.619 1.094) 4.747 2.902 ( -0.000 8.835 7.949) 11.884 3.091 ( 0.000 2.784 -5.618) 6.270 3.186 ( -0.000 4.540 4.280) 6.240 3.452 ( 0.000 -0.877 -1.490) 1.729 3.474 ( -0.000 2.267 -0.280) 2.284 3.495 ( -0.000 7.718 -3.688) 8.554 3.750 ( -0.000 24.127 1.237) 24.159 3.876 ( 0.000 -10.109 3.699) 10.765 4.000 ( 0.000 -1.272 -0.697) 1.450 4.199 ( 0.000 -13.133 1.550) 13.224 4.556 ( 0.000 -6.644 -1.652) 6.846 4.699 ( 0.000 -5.480 -2.852) 6.178 4.714 ( -0.000 -5.307 5.428) 7.591 4.748 ( -0.000 0.555 2.512) 2.572 5.383 ( 0.000 -16.656 7.008) 18.070 5.657 ( 0.000 10.406 -14.141) 17.557 5.674 ( 0.000 2.953 -2.466) 3.847 5.858 ( 0.000 -0.953 -7.361) 7.423 6.012 ( -0.000 2.327 0.851) 2.477 6.280 ( -0.000 12.551 3.610) 13.060 6.326 ( -0.000 5.727 -1.810) 6.006 6.463 ( -0.000 -3.099 10.549) 10.995 6.534 ( -0.000 -4.408 4.404) 6.231 6.733 ( 0.000 9.730 -6.706) 11.817 6.767 ( 0.000 -4.717 0.222) 4.723 7.093 ( 0.000 -14.397 -4.840) 15.189 7.262 ( -0.000 -6.702 4.687) 8.179 7.282 ( 0.000 -5.077 2.445) 5.635 7.663 ( -0.000 -11.127 9.033) 14.332 8.284 ( 0.000 7.884 -20.299) 21.777 8.768 ( -0.000 2.567 8.639) 9.012 9.024 ( 0.000 12.142 -7.149) 14.090 9.641 ( -0.000 -0.279 8.021) 8.026 9.737 ( -0.000 4.512 -1.891) 4.893 10.392 ( -0.000 -4.199 13.771) 14.397 11.200 ( 0.000 4.396 -13.161) 13.876 11.304 ( 0.000 11.084 -6.818) 13.013 11.412 ( 0.000 -15.025 3.880) 15.518 11.856 ( -0.000 -6.865 11.151) 13.094 12.454 ( 0.000 -1.789 -15.775) 15.876 15.121 ( 0.000 -0.196 0.027) 0.198 15.128 ( 0.000 0.077 -0.382) 0.390 17.264 ( -0.000 -3.475 7.456) 8.226 17.500 ( 0.000 1.421 -2.703) 3.054 17.982 ( 0.000 -17.747 8.197) 19.548 18.176 ( 0.000 11.819 -16.962) 20.674 19.146 ( -0.000 2.677 14.845) 15.085 19.568 ( 0.000 5.127 -5.195) 7.299 ======================= Grid point 38 (22/50) ======================= q-point: ( 0.34 -0.09 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.055 ( 5.228 5.825 -0.473) 7.842 2.152 ( 2.423 4.032 2.233) 5.207 2.273 ( 0.496 -3.212 -9.667) 10.199 2.493 ( 4.203 1.628 -9.828) 10.812 2.765 ( -3.758 1.124 5.793) 6.996 2.881 ( 0.892 -5.325 2.640) 6.010 2.966 ( 0.297 -0.829 2.505) 2.655 3.074 ( 1.195 0.374 -2.692) 2.969 3.197 ( -6.001 4.982 6.235) 9.985 3.418 ( 0.880 -2.226 0.838) 2.536 3.566 ( 3.459 1.258 -5.810) 6.878 3.680 ( -0.030 1.204 -0.853) 1.476 3.813 ( 3.568 -6.912 -4.332) 8.903 3.955 ( -1.003 6.404 -0.460) 6.499 4.052 ( 12.727 -2.774 1.934) 13.169 4.281 ( -3.758 -6.750 3.408) 8.444 4.556 ( 3.729 11.231 -0.140) 11.834 4.591 ( 1.411 -1.053 2.023) 2.682 4.683 ( 4.326 0.818 -0.850) 4.484 4.833 ( 4.022 9.669 2.654) 10.803 5.040 ( 1.018 -13.510 9.385) 16.481 5.472 ( -17.010 -7.279 -3.685) 18.865 5.607 ( -9.596 5.508 -2.888) 11.435 5.985 ( 4.586 -4.903 -5.889) 8.930 6.013 ( -9.392 0.917 4.878) 10.623 6.143 ( -8.052 2.998 -2.706) 9.008 6.331 ( -5.776 -0.972 -3.679) 6.917 6.387 ( 0.767 -7.535 7.186) 10.440 6.677 ( 1.641 7.422 3.476) 8.359 6.746 ( -1.294 10.919 -5.106) 12.123 6.831 ( -1.073 -5.976 -5.188) 7.986 6.872 ( 1.702 3.112 -2.503) 4.342 7.193 ( -2.114 3.090 2.716) 4.625 7.262 ( -9.011 7.155 -0.291) 11.509 7.594 ( 17.382 -14.901 12.050) 25.872 8.489 ( 0.209 8.342 -10.845) 13.684 8.763 ( -0.058 -1.481 3.652) 3.941 9.277 ( 1.994 8.210 -10.772) 13.690 9.588 ( -0.209 -2.200 4.496) 5.010 9.794 ( -2.718 3.396 -0.367) 4.365 10.428 ( 6.532 -1.082 14.730) 16.150 10.785 ( -13.041 -16.771 -0.880) 21.263 11.282 ( 4.511 -4.058 -9.574) 11.335 11.554 ( -6.224 14.026 -4.308) 15.938 11.835 ( 8.697 -6.789 14.163) 17.953 12.523 ( 9.844 -4.256 -10.564) 15.054 15.112 ( -0.265 -0.516 0.207) 0.616 15.127 ( -0.065 0.099 -0.209) 0.240 17.177 ( -0.287 -3.620 8.859) 9.574 17.309 ( -10.385 -8.290 0.896) 13.319 17.636 ( -3.395 -3.347 4.301) 6.421 18.431 ( -4.647 12.469 -13.419) 18.898 19.241 ( 0.409 4.303 9.817) 10.726 19.735 ( 4.523 4.269 -7.525) 9.763 ======================= Grid point 39 (23/50) ======================= q-point: (-0.66 -0.09 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.089 ( 7.980 -7.980 -4.485) 12.144 2.151 ( 2.845 -2.845 -10.341) 11.096 2.323 ( -1.076 1.076 -1.835) 2.383 2.639 ( 2.031 -2.031 -6.584) 7.183 2.728 ( -1.263 1.263 -0.873) 1.988 2.796 ( 1.935 -1.935 -0.717) 2.829 2.941 ( 3.000 -3.000 2.683) 5.020 3.178 ( -5.912 5.912 9.273) 12.486 3.212 ( 7.863 -7.863 3.125) 11.551 3.316 ( -5.759 5.759 -3.408) 8.828 3.592 ( -0.724 0.724 4.990) 5.093 3.614 ( 1.557 -1.557 -8.511) 8.791 3.904 ( 12.397 -12.397 -5.589) 18.401 4.012 ( -8.579 8.579 1.858) 12.273 4.118 ( 2.846 -2.846 8.876) 9.746 4.258 ( 9.446 -9.446 -5.625) 14.495 4.546 ( 1.084 -1.084 2.795) 3.188 4.619 ( -2.782 2.782 -2.581) 4.706 4.729 ( 1.123 -1.123 -2.354) 2.840 4.916 ( 5.317 -5.317 11.717) 13.922 5.044 ( -7.672 7.672 2.115) 11.055 5.447 ( -6.654 6.654 -3.043) 9.889 5.477 ( -1.594 1.594 -9.188) 9.461 5.666 ( -2.024 2.024 3.326) 4.388 5.938 ( -4.417 4.417 10.191) 11.953 6.229 ( -1.939 1.939 -1.527) 3.139 6.237 ( -11.722 11.722 2.524) 16.769 6.313 ( 11.415 -11.415 -5.988) 17.218 6.608 ( 6.930 -6.930 -3.550) 10.424 6.802 ( -8.192 8.192 -5.961) 13.029 6.913 ( 0.706 -0.706 -0.690) 1.214 7.009 ( -6.333 6.333 -8.328) 12.229 7.130 ( -8.566 8.566 2.487) 12.367 7.314 ( -8.846 8.846 5.999) 13.874 7.622 ( 17.989 -17.989 10.324) 27.455 8.571 ( -5.456 5.456 -0.548) 7.736 8.755 ( 1.775 -1.775 -2.906) 3.840 9.404 ( -2.187 2.187 -11.576) 11.982 9.540 ( 0.929 -0.929 0.159) 1.324 9.873 ( -7.611 7.611 5.260) 11.979 10.293 ( 8.425 -8.425 0.551) 11.928 10.554 ( 3.718 -3.718 11.491) 12.637 11.297 ( 2.893 -2.893 -10.159) 10.952 11.654 ( -10.384 10.384 -5.730) 15.764 11.844 ( 10.531 -10.531 15.966) 21.833 12.596 ( 7.282 -7.282 -7.738) 12.882 15.099 ( 0.176 -0.176 0.561) 0.613 15.129 ( -0.040 0.040 -0.127) 0.139 17.045 ( -1.696 1.696 1.327) 2.741 17.141 ( 1.868 -1.868 9.903) 10.250 17.581 ( -1.715 1.715 3.106) 3.940 18.509 ( -10.278 10.278 -12.364) 19.083 19.298 ( -2.687 2.687 8.046) 8.899 19.845 ( 0.467 -0.467 -8.153) 8.180 ======================= Grid point 44 (24/50) ======================= q-point: (-0.39 -0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.708 ( 0.000 -14.990 -15.392) 21.485 1.743 ( 0.000 -14.847 -16.805) 22.424 2.293 ( 0.000 1.850 -1.524) 2.397 2.396 ( -0.000 5.677 -2.544) 6.221 2.737 ( 0.000 -8.333 -2.876) 8.816 2.809 ( 0.000 -8.903 1.458) 9.022 2.884 ( 0.000 -3.180 1.394) 3.473 2.893 ( 0.000 -9.209 -10.973) 14.325 3.197 ( 0.000 -14.744 -7.210) 16.413 3.358 ( 0.000 -7.542 -2.318) 7.891 3.391 ( 0.000 -3.181 -5.330) 6.207 3.449 ( -0.000 2.948 2.827) 4.085 3.552 ( 0.000 3.590 -7.224) 8.066 4.125 ( -0.000 9.594 0.545) 9.610 4.162 ( -0.000 10.989 0.029) 10.989 4.322 ( -0.000 -4.621 8.267) 9.471 4.638 ( -0.000 5.313 2.749) 5.982 4.692 ( -0.000 -2.267 4.662) 5.184 4.705 ( -0.000 0.766 1.805) 1.961 5.027 ( -0.000 5.726 -0.338) 5.736 5.066 ( -0.000 2.354 5.990) 6.436 5.570 ( -0.000 -0.442 5.901) 5.918 5.622 ( -0.000 -1.628 2.669) 3.126 5.801 ( 0.000 -1.926 -3.468) 3.966 6.052 ( 0.000 -15.280 -2.494) 15.482 6.080 ( 0.000 -7.790 -9.475) 12.266 6.293 ( -0.000 -10.403 10.523) 14.798 6.403 ( -0.000 13.171 -5.026) 14.097 6.590 ( -0.000 -4.929 2.916) 5.727 6.851 ( 0.000 11.855 -10.443) 15.799 6.912 ( -0.000 5.901 -0.203) 5.905 7.186 ( -0.000 9.105 11.292) 14.506 7.374 ( -0.000 -7.858 10.921) 13.454 7.471 ( -0.000 13.767 0.693) 13.784 7.800 ( -0.000 12.790 6.728) 14.452 8.206 ( 0.000 8.007 -20.653) 22.151 8.698 ( 0.000 -9.951 1.760) 10.106 8.946 ( 0.000 -6.382 -15.402) 16.671 9.606 ( -0.000 -2.505 2.730) 3.705 9.770 ( 0.000 -3.279 -5.059) 6.029 10.708 ( -0.000 -14.768 10.410) 18.068 10.714 ( 0.000 -1.219 -8.608) 8.694 10.944 ( -0.000 0.311 19.143) 19.146 11.725 ( -0.000 4.369 -0.132) 4.371 12.063 ( -0.000 2.038 9.899) 10.106 12.153 ( 0.000 0.608 -9.130) 9.151 15.114 ( -0.000 -0.315 0.493) 0.585 15.123 ( 0.000 -0.173 0.029) 0.175 17.334 ( -0.000 -4.205 6.097) 7.406 17.340 ( 0.000 -4.324 0.023) 4.324 17.541 ( -0.000 -9.717 17.150) 19.712 18.706 ( -0.000 23.587 -11.716) 26.336 19.422 ( -0.000 1.335 2.071) 2.464 19.510 ( 0.000 2.614 -15.481) 15.701 ======================= Grid point 45 (25/50) ======================= q-point: (-0.39 -0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.448 ( 8.848 -8.848 -19.175) 22.896 1.565 ( 9.537 -9.537 -20.489) 24.529 2.445 ( 4.153 -4.153 -15.371) 16.455 2.465 ( -4.398 4.398 1.851) 6.490 2.494 ( 0.492 -0.492 -3.323) 3.395 2.749 ( 8.701 -8.701 -19.254) 22.851 2.752 ( 4.459 -4.459 -3.272) 7.105 2.917 ( 9.587 -9.587 4.590) 14.314 2.947 ( 6.285 -6.285 1.874) 9.084 3.322 ( 0.962 -0.962 -9.339) 9.437 3.366 ( 2.927 -2.927 -3.727) 5.569 3.490 ( -2.073 2.073 3.159) 4.310 3.644 ( -3.460 3.460 -8.937) 10.189 4.201 ( 5.731 -5.731 15.479) 17.472 4.203 ( -8.786 8.786 -0.655) 12.443 4.333 ( -3.643 3.643 0.450) 5.171 4.663 ( 0.335 -0.335 5.117) 5.139 4.683 ( 0.605 -0.605 6.784) 6.838 4.721 ( -1.647 1.647 2.290) 3.267 5.025 ( -2.101 2.101 5.651) 6.385 5.337 ( -3.695 3.695 1.110) 5.342 5.360 ( -3.108 3.108 -7.440) 8.641 5.641 ( -2.644 2.644 4.811) 6.093 5.754 ( 5.058 -5.058 -8.111) 10.815 5.819 ( 6.339 -6.339 3.534) 9.636 6.022 ( 7.911 -7.911 -3.531) 11.732 6.056 ( 0.564 -0.564 9.856) 9.889 6.465 ( 7.969 -7.969 1.373) 11.353 6.759 ( -8.815 8.815 6.306) 13.970 6.816 ( -6.659 6.659 -7.006) 11.737 7.083 ( -6.727 6.727 -12.407) 15.634 7.217 ( -3.002 3.002 7.314) 8.457 7.334 ( 6.105 -6.105 14.125) 16.555 7.745 ( -14.421 14.421 -2.848) 20.592 7.801 ( -9.674 9.674 0.686) 13.698 8.502 ( 0.559 -0.559 -9.681) 9.714 8.582 ( 5.888 -5.888 -0.005) 8.326 8.773 ( 9.146 -9.146 -22.012) 25.531 9.495 ( -0.985 0.985 -2.635) 2.980 9.854 ( 11.282 -11.282 0.542) 15.965 10.302 ( -4.654 4.654 7.554) 10.019 10.827 ( 8.228 -8.228 -0.866) 11.669 10.963 ( -1.911 1.911 21.925) 22.091 11.822 ( 4.838 -4.838 7.339) 10.034 11.960 ( -8.783 8.783 -6.667) 14.097 12.268 ( 3.943 -3.943 -2.418) 6.078 15.105 ( 0.093 -0.093 0.591) 0.605 15.122 ( 0.438 -0.438 0.288) 0.684 17.149 ( -1.184 1.184 2.005) 2.612 17.344 ( 3.435 -3.435 6.669) 8.251 17.467 ( 5.318 -5.318 16.022) 17.700 18.966 ( -17.025 17.025 -8.231) 25.445 19.457 ( -1.632 1.632 -1.371) 2.685 19.570 ( 0.047 -0.047 -15.869) 15.869 ======================= Grid point 48 (26/50) ======================= q-point: ( 0.61 -0.11 -0.32) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 197 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.076 ( -6.885 5.488 4.927) 10.089 2.201 ( 3.059 1.278 -1.083) 3.488 2.277 ( -13.278 9.836 4.326) 17.081 2.510 ( 5.895 7.630 -0.522) 9.656 2.718 ( -5.664 -3.560 6.509) 9.333 2.813 ( 3.279 -3.814 -5.915) 7.764 3.014 ( -2.504 1.795 1.043) 3.253 3.096 ( 6.765 -0.579 0.087) 6.790 3.339 ( -2.240 0.838 14.859) 15.050 3.369 ( 1.103 0.061 -13.460) 13.506 3.530 ( -9.955 -1.880 -0.909) 10.172 3.762 ( 8.576 1.800 0.832) 8.802 3.817 ( -4.012 6.111 -4.934) 8.819 3.866 ( 2.022 -0.607 5.893) 6.259 4.332 ( -2.509 1.995 -1.478) 3.530 4.405 ( 0.362 9.719 -2.957) 10.165 4.564 ( -3.511 2.353 8.536) 9.525 4.601 ( 1.036 -2.250 -6.749) 7.189 4.709 ( -8.684 6.196 0.699) 10.691 4.982 ( 9.475 4.961 6.313) 12.419 5.100 ( -0.987 -10.802 -4.160) 11.618 5.261 ( 5.839 -9.510 1.733) 11.293 5.479 ( -9.989 -1.848 -11.460) 15.314 5.748 ( 12.672 -3.096 15.965) 20.617 5.831 ( -6.553 -9.459 -6.286) 13.112 6.037 ( 10.315 -6.321 -2.066) 12.273 6.235 ( -4.672 -7.565 -5.521) 10.466 6.386 ( 7.584 -9.885 3.717) 13.002 6.597 ( -4.595 6.012 -0.113) 7.568 6.660 ( -3.903 5.748 2.498) 7.383 6.775 ( -3.185 4.232 5.588) 7.699 6.890 ( 1.213 -1.167 -0.067) 1.685 7.110 ( 0.549 -5.809 -0.316) 5.843 7.237 ( 11.237 -2.725 -7.004) 13.519 8.114 ( -10.476 6.428 -3.388) 12.750 8.314 ( 8.104 2.324 1.608) 8.583 8.979 ( -6.176 4.295 -9.371) 12.017 9.080 ( 2.623 4.185 14.072) 14.914 9.571 ( -6.694 -3.396 4.588) 8.797 9.759 ( 10.571 -4.634 -3.907) 12.185 10.532 ( -10.894 -2.911 1.775) 11.415 10.734 ( 7.729 -4.996 -7.609) 11.942 11.203 ( -4.832 2.031 1.987) 5.606 11.326 ( 7.030 -3.769 3.579) 8.743 12.401 ( -6.479 10.629 -5.287) 13.524 12.479 ( 0.884 8.262 0.191) 8.311 15.117 ( -0.263 0.070 -0.440) 0.517 15.122 ( 0.204 -0.038 0.263) 0.335 17.111 ( -4.572 -7.711 -1.152) 9.039 17.240 ( 6.394 -7.936 -1.224) 10.264 17.784 ( -5.118 -0.961 -7.555) 9.176 17.941 ( 10.125 -7.460 9.254) 15.614 19.540 ( -2.525 3.639 -11.901) 12.698 19.584 ( 1.412 2.892 13.931) 14.298 ======================= Grid point 51 (27/50) ======================= q-point: (-0.13 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 0.000 -0.000 -29.167) 29.167 0.648 ( 0.000 -0.000 -29.167) 29.167 1.228 ( 0.000 -0.000 -54.967) 54.967 2.396 ( 0.000 -0.000 -4.371) 4.371 2.396 ( 0.000 -0.000 -4.371) 4.371 2.558 ( 0.000 -0.000 -5.158) 5.158 2.567 ( -0.000 0.000 0.079) 0.079 2.886 ( -0.000 0.000 5.589) 5.589 2.886 ( -0.000 0.000 5.589) 5.589 3.150 ( 0.000 -0.000 -6.442) 6.442 3.150 ( 0.000 -0.000 -6.442) 6.442 3.567 ( -0.000 0.000 1.426) 1.426 3.874 ( 0.000 -0.000 -0.352) 0.352 4.385 ( 0.000 -0.000 -1.221) 1.221 4.385 ( 0.000 -0.000 -1.221) 1.221 4.421 ( -0.000 0.000 14.277) 14.277 4.693 ( 0.000 -0.000 -0.988) 0.988 4.841 ( -0.000 0.000 6.595) 6.595 4.841 ( -0.000 0.000 6.595) 6.595 5.171 ( -0.000 0.000 2.950) 2.950 5.364 ( 0.000 -0.000 -8.258) 8.258 5.426 ( -0.000 0.000 0.658) 0.658 5.426 ( -0.000 0.000 0.658) 0.658 5.473 ( 0.000 -0.000 -7.225) 7.225 5.874 ( -0.000 0.000 8.451) 8.451 5.874 ( -0.000 0.000 8.451) 8.451 6.268 ( -0.000 0.000 8.567) 8.567 6.268 ( -0.000 0.000 8.567) 8.567 6.851 ( 0.000 -0.000 -15.787) 15.787 6.851 ( 0.000 -0.000 -15.787) 15.787 6.959 ( 0.000 -0.000 -5.109) 5.109 7.187 ( -0.000 0.000 5.113) 5.113 7.586 ( -0.000 0.000 8.407) 8.407 7.890 ( 0.000 -0.000 -17.198) 17.198 8.025 ( 0.000 -0.000 -12.752) 12.752 8.253 ( -0.000 0.000 0.764) 0.764 8.253 ( -0.000 0.000 0.764) 0.764 8.510 ( -0.000 0.000 5.015) 5.015 9.571 ( -0.000 0.000 0.433) 0.433 9.571 ( -0.000 0.000 0.433) 0.433 10.489 ( -0.000 0.000 5.658) 5.658 10.732 ( -0.000 0.000 3.033) 3.033 11.414 ( -0.000 0.000 13.260) 13.260 11.706 ( 0.000 -0.000 -2.505) 2.505 12.039 ( 0.000 -0.000 -4.077) 4.077 12.039 ( 0.000 -0.000 -4.077) 4.077 15.114 ( -0.000 0.000 0.364) 0.364 15.114 ( -0.000 0.000 0.364) 0.364 17.214 ( -0.000 0.000 1.382) 1.382 17.214 ( -0.000 0.000 1.382) 1.382 17.936 ( -0.000 0.000 27.216) 27.216 19.130 ( 0.000 -0.000 -23.467) 23.467 19.303 ( 0.000 -0.000 -0.541) 0.541 19.602 ( 0.000 -0.000 -0.440) 0.440 ======================= Grid point 53 (28/50) ======================= q-point: (-0.13 -0.12 0.41) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.742 ( 16.710 16.710 -7.347) 24.748 1.752 ( 13.244 13.244 -5.626) 19.557 2.374 ( -1.546 -1.546 6.513) 6.870 2.465 ( 3.526 3.526 -2.409) 5.538 2.622 ( 3.046 3.046 4.129) 5.967 2.773 ( 6.129 6.129 -8.799) 12.351 2.849 ( 4.547 4.547 -6.751) 9.324 2.967 ( 0.030 0.030 -12.978) 12.978 3.273 ( -2.200 -2.200 2.017) 3.708 3.379 ( 5.630 5.630 0.952) 8.019 3.551 ( 3.205 3.205 2.095) 4.993 3.591 ( 1.422 1.422 -1.503) 2.510 3.768 ( 13.315 13.315 4.834) 19.441 4.057 ( 14.268 14.268 -3.855) 20.543 4.066 ( -8.961 -8.961 0.562) 12.685 4.341 ( -2.307 -2.307 -1.343) 3.528 4.517 ( -6.855 -6.855 -3.697) 10.375 4.717 ( -1.386 -1.386 2.515) 3.189 4.799 ( -1.638 -1.638 6.817) 7.200 5.047 ( -2.691 -2.691 -8.488) 9.302 5.059 ( -7.760 -7.760 -0.683) 10.995 5.370 ( 2.523 2.523 6.324) 7.261 5.512 ( -7.116 -7.116 2.920) 10.479 5.613 ( -8.743 -8.743 -13.128) 18.034 6.060 ( 1.817 1.817 10.799) 11.101 6.223 ( 0.277 0.277 1.507) 1.557 6.271 ( 6.132 6.132 -1.323) 8.772 6.431 ( -7.134 -7.134 1.807) 10.249 6.521 ( 0.468 0.468 5.431) 5.471 6.587 ( -2.111 -2.111 -3.827) 4.853 6.688 ( 2.301 2.301 -4.151) 5.274 6.867 ( -7.575 -7.575 -3.035) 11.134 7.283 ( -6.508 -6.508 3.796) 9.955 7.680 ( -4.949 -4.949 13.480) 15.189 7.925 ( 2.060 2.060 -3.384) 4.466 8.558 ( 2.502 2.502 11.549) 12.078 8.588 ( 5.707 5.707 -23.577) 24.920 8.938 ( 7.255 7.255 3.297) 10.777 9.354 ( -0.063 -0.063 -8.128) 8.129 10.045 ( -9.748 -9.748 1.101) 13.829 10.309 ( 8.563 8.563 0.233) 12.112 11.017 ( 8.008 8.008 -1.684) 11.450 11.120 ( -10.366 -10.366 8.496) 16.944 11.403 ( -6.763 -6.763 -2.596) 9.910 12.144 ( 4.395 4.395 -6.171) 8.759 12.825 ( 5.458 5.458 21.460) 22.805 15.120 ( 0.147 0.147 0.245) 0.321 15.125 ( -0.304 -0.304 -0.006) 0.430 17.109 ( -2.154 -2.154 1.010) 3.209 17.349 ( -3.063 -3.063 -7.008) 8.239 17.637 ( -11.993 -11.993 -6.907) 18.313 18.316 ( -1.620 -1.620 17.344) 17.495 19.216 ( 1.475 1.475 -19.313) 19.426 19.642 ( 5.693 5.693 5.587) 9.800 ======================= Grid point 54 (29/50) ======================= q-point: (-0.13 -0.12 0.55) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.192 ( 6.558 6.558 1.640) 9.419 2.279 ( 2.420 2.420 4.879) 5.960 2.427 ( 7.458 7.458 -2.358) 10.808 2.532 ( -0.145 -0.145 -4.451) 4.455 2.754 ( 3.735 3.735 6.182) 8.131 2.895 ( 2.111 2.111 2.680) 4.011 2.946 ( -1.057 -1.057 -16.913) 16.979 3.009 ( 2.646 2.646 -4.031) 5.500 3.054 ( -5.503 -5.503 6.297) 10.010 3.489 ( -3.334 -3.334 -2.363) 5.274 3.610 ( 1.119 1.119 -15.542) 15.622 3.646 ( -6.288 -6.288 2.114) 9.140 3.650 ( 1.343 1.343 6.815) 7.075 4.260 ( 0.996 0.996 -2.755) 3.094 4.286 ( 4.015 4.015 8.397) 10.137 4.389 ( 5.294 5.294 -1.111) 7.569 4.616 ( -1.982 -1.982 5.553) 6.220 4.703 ( -3.902 -3.902 0.995) 5.607 4.768 ( -3.594 -3.594 2.151) 5.520 5.014 ( 8.181 8.181 -11.907) 16.602 5.019 ( -9.704 -9.704 5.418) 14.755 5.081 ( 17.350 17.350 -2.600) 24.674 5.284 ( -5.591 -5.591 -16.333) 18.146 5.551 ( 1.834 1.834 1.619) 3.057 5.888 ( -14.162 -14.162 4.769) 20.588 5.893 ( -2.378 -2.378 2.658) 4.287 6.154 ( -8.471 -8.471 -2.241) 12.188 6.304 ( -0.526 -0.526 8.745) 8.776 6.699 ( 5.563 5.563 -5.500) 9.599 6.725 ( 0.056 0.056 -3.943) 3.944 6.869 ( 5.207 5.207 1.289) 7.475 6.901 ( 7.819 7.819 5.294) 12.260 7.065 ( -3.296 -3.296 4.207) 6.279 7.390 ( -7.850 -7.850 16.536) 19.917 7.989 ( 0.899 0.899 -8.946) 9.036 8.601 ( 0.001 0.001 14.964) 14.964 8.799 ( 3.362 3.362 -19.923) 20.482 9.175 ( 3.371 3.371 0.539) 4.798 9.338 ( -0.522 -0.522 -10.144) 10.171 9.709 ( -4.827 -4.827 2.658) 7.326 10.548 ( 2.549 2.549 0.450) 3.633 10.636 ( -8.001 -8.001 0.216) 11.318 11.278 ( -0.920 -0.920 2.147) 2.511 11.323 ( 4.722 4.722 4.722) 8.178 12.294 ( 2.119 2.119 -10.036) 10.473 12.963 ( 1.351 1.351 14.917) 15.039 15.109 ( -0.287 -0.287 -0.575) 0.703 15.126 ( 0.098 0.098 0.130) 0.190 17.032 ( -1.114 -1.114 0.657) 1.707 17.057 ( -7.117 -7.117 -0.662) 10.087 17.340 ( -1.921 -1.921 -17.684) 17.891 18.310 ( 0.258 0.258 23.308) 23.311 19.265 ( 0.672 0.672 -18.031) 18.056 19.835 ( 2.649 2.649 7.712) 8.574 ======================= Grid point 58 (30/50) ======================= q-point: ( 0.14 -0.14 0.14) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.214 ( -0.000 24.521 0.000) 24.521 1.262 ( -0.000 26.548 0.000) 26.548 2.130 ( -0.000 42.330 0.000) 42.330 2.417 ( -0.000 3.272 0.000) 3.272 2.470 ( -0.000 3.154 0.000) 3.154 2.549 ( -0.000 2.592 0.000) 2.592 2.716 ( -0.000 6.970 0.000) 6.970 3.051 ( -0.000 3.126 0.000) 3.126 3.097 ( -0.000 2.647 0.000) 2.647 3.237 ( -0.000 11.817 0.000) 11.817 3.377 ( -0.000 11.968 0.000) 11.968 3.393 ( -0.000 3.967 0.000) 3.967 3.530 ( 0.000 -2.307 -0.000) 2.307 4.126 ( 0.000 -8.468 -0.000) 8.468 4.139 ( 0.000 -12.664 -0.000) 12.664 4.400 ( 0.000 -8.118 -0.000) 8.118 4.710 ( 0.000 -1.530 -0.000) 1.530 4.767 ( 0.000 -6.157 -0.000) 6.157 4.826 ( 0.000 -10.723 -0.000) 10.723 4.826 ( 0.000 -4.326 -0.000) 4.326 5.518 ( -0.000 13.637 0.000) 13.637 5.640 ( 0.000 -3.511 -0.000) 3.511 5.725 ( 0.000 -0.540 -0.000) 0.540 5.759 ( -0.000 2.322 0.000) 2.322 5.996 ( -0.000 6.984 0.000) 6.984 6.017 ( -0.000 2.187 0.000) 2.187 6.365 ( 0.000 -0.846 -0.000) 0.846 6.376 ( 0.000 -3.206 -0.000) 3.206 6.551 ( 0.000 -0.293 -0.000) 0.293 6.597 ( -0.000 6.440 0.000) 6.440 6.924 ( 0.000 -9.952 -0.000) 9.952 7.399 ( 0.000 -11.904 -0.000) 11.904 7.438 ( 0.000 -14.108 -0.000) 14.108 7.451 ( 0.000 -9.769 -0.000) 9.769 7.730 ( 0.000 -2.883 -0.000) 2.883 8.421 ( -0.000 3.869 0.000) 3.869 8.545 ( -0.000 7.016 0.000) 7.016 8.884 ( -0.000 12.745 0.000) 12.745 9.330 ( -0.000 9.514 0.000) 9.514 9.662 ( -0.000 3.965 0.000) 3.965 10.460 ( 0.000 -11.324 -0.000) 11.324 10.928 ( -0.000 16.313 0.000) 16.313 11.477 ( 0.000 -2.256 -0.000) 2.256 11.647 ( 0.000 -10.857 -0.000) 10.857 11.888 ( 0.000 -6.192 -0.000) 6.192 12.761 ( 0.000 -4.331 -0.000) 4.331 15.122 ( -0.000 0.054 0.000) 0.054 15.129 ( -0.000 0.259 0.000) 0.259 17.256 ( 0.000 -3.889 -0.000) 3.889 17.424 ( -0.000 6.917 0.000) 6.917 18.194 ( 0.000 -13.199 -0.000) 13.199 18.390 ( 0.000 -1.098 -0.000) 1.098 18.772 ( -0.000 5.453 0.000) 5.453 19.486 ( -0.000 6.645 0.000) 6.645 ======================= Grid point 59 (31/50) ======================= q-point: ( 0.14 -0.14 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.774 ( 8.964 16.514 0.000) 18.790 1.839 ( 7.091 19.218 0.000) 20.485 2.450 ( -0.888 0.032 0.000) 0.889 2.604 ( -1.687 3.522 0.000) 3.905 2.604 ( 5.396 3.467 0.000) 6.413 2.761 ( -0.113 8.379 0.000) 8.379 2.848 ( 0.785 7.384 0.000) 7.425 2.984 ( -9.689 5.340 0.000) 11.063 3.224 ( 4.658 -3.032 -0.000) 5.558 3.363 ( -4.093 1.542 0.000) 4.374 3.584 ( 4.544 2.307 0.000) 5.096 3.702 ( -3.888 3.216 0.000) 5.046 3.773 ( 16.013 12.116 0.000) 20.080 3.954 ( 5.670 -1.501 -0.000) 5.866 4.013 ( 5.716 7.393 0.000) 9.345 4.234 ( 4.869 -4.741 -0.000) 6.796 4.469 ( -7.867 -9.436 -0.000) 12.286 4.647 ( 1.394 -7.919 -0.000) 8.040 4.694 ( 0.353 -0.649 -0.000) 0.739 4.815 ( 3.642 -3.968 -0.000) 5.386 5.272 ( -2.875 -16.191 -0.000) 16.444 5.461 ( -18.175 0.852 0.000) 18.195 5.717 ( -6.385 13.471 0.000) 14.907 5.791 ( -17.210 -0.687 0.000) 17.224 6.173 ( 4.087 2.956 0.000) 5.044 6.185 ( -1.275 -2.321 -0.000) 2.648 6.345 ( 10.984 -4.294 -0.000) 11.793 6.421 ( -4.403 -1.200 -0.000) 4.563 6.513 ( 1.950 0.364 0.000) 1.984 6.557 ( -8.667 8.388 0.000) 12.062 6.766 ( -2.741 8.614 0.000) 9.039 6.972 ( -8.567 -3.961 -0.000) 9.438 7.287 ( -2.292 -6.757 -0.000) 7.136 7.359 ( 9.109 -15.359 -0.000) 17.857 7.767 ( 17.636 -10.204 -0.000) 20.375 8.394 ( -9.941 7.038 0.000) 12.180 8.727 ( 3.488 3.752 0.000) 5.123 9.167 ( -0.727 12.722 0.000) 12.743 9.414 ( -4.547 6.817 0.000) 8.194 9.854 ( 3.902 -5.219 -0.000) 6.516 10.298 ( 6.883 -1.608 -0.000) 7.069 11.123 ( -11.530 -6.809 -0.000) 13.391 11.301 ( -6.326 7.527 0.000) 9.832 11.427 ( -2.664 0.583 0.000) 2.727 11.851 ( 11.312 -8.576 -0.000) 14.195 12.808 ( 12.196 -7.402 -0.000) 14.266 15.120 ( -0.089 -0.297 -0.000) 0.310 15.129 ( -0.289 0.002 0.000) 0.289 17.157 ( -0.297 -4.395 -0.000) 4.405 17.418 ( -9.580 3.566 0.000) 10.223 17.642 ( -17.722 -9.334 -0.000) 20.030 18.553 ( 7.611 -1.228 -0.000) 7.710 18.916 ( -0.417 7.683 0.000) 7.695 19.701 ( 5.937 6.179 0.000) 8.569 ======================= Grid point 60 (32/50) ======================= q-point: ( 0.14 -0.14 0.43) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.215 ( 7.538 7.131 0.000) 10.377 2.234 ( 7.354 -0.693 -0.000) 7.387 2.397 ( -1.114 -3.016 -0.000) 3.215 2.606 ( -3.410 3.709 0.000) 5.039 2.782 ( 3.762 2.731 0.000) 4.649 2.856 ( 5.948 1.006 0.000) 6.032 2.896 ( -8.652 4.527 0.000) 9.765 2.952 ( 1.249 -0.357 -0.000) 1.299 3.226 ( 4.283 0.110 -0.000) 4.284 3.334 ( -2.288 2.534 0.000) 3.414 3.497 ( -9.554 -8.018 -0.000) 12.472 3.687 ( 0.851 0.742 0.000) 1.130 3.818 ( -7.400 5.643 0.000) 9.306 4.161 ( -0.604 -4.999 -0.000) 5.035 4.240 ( 16.522 -5.645 -0.000) 17.460 4.358 ( 15.007 4.268 0.000) 15.602 4.531 ( 2.958 -5.304 -0.000) 6.073 4.618 ( -2.032 2.504 0.000) 3.225 4.798 ( 1.715 -2.348 -0.000) 2.907 4.920 ( -0.919 -11.885 -0.000) 11.921 4.936 ( -8.432 1.430 0.000) 8.552 5.174 ( 7.176 18.921 0.000) 20.236 5.418 ( -15.901 8.500 0.000) 18.030 5.789 ( 0.827 -4.979 -0.000) 5.047 5.926 ( -10.378 3.399 0.000) 10.920 5.931 ( -12.285 -9.841 -0.000) 15.740 6.184 ( -13.003 3.224 0.000) 13.397 6.543 ( 10.244 -5.898 -0.000) 11.821 6.677 ( -10.219 13.876 0.000) 17.233 6.793 ( 8.451 -2.951 -0.000) 8.952 6.884 ( 1.402 9.423 0.000) 9.527 6.950 ( 1.595 7.525 0.000) 7.692 7.109 ( -3.689 -2.466 -0.000) 4.437 7.168 ( 2.623 -14.029 -0.000) 14.272 7.935 ( 22.177 -16.912 -0.000) 27.889 8.339 ( -11.129 9.395 0.000) 14.565 8.832 ( 0.994 1.555 0.000) 1.845 9.349 ( -4.895 9.432 0.000) 10.627 9.454 ( -5.496 6.632 0.000) 8.613 9.725 ( -2.564 -0.692 -0.000) 2.656 10.498 ( 6.806 -5.235 -0.000) 8.586 10.572 ( -4.934 -9.660 -0.000) 10.847 11.398 ( -4.086 3.506 0.000) 5.384 11.499 ( -2.943 10.646 0.000) 11.045 11.909 ( 13.084 -11.681 -0.000) 17.539 12.879 ( 10.471 -9.005 -0.000) 13.811 15.100 ( -0.377 -0.564 -0.000) 0.678 15.128 ( -0.030 0.120 0.000) 0.124 17.078 ( -8.465 -6.108 -0.000) 10.439 17.083 ( 1.140 -3.058 -0.000) 3.263 17.391 ( -12.960 10.133 0.000) 16.451 18.627 ( 2.525 -1.247 -0.000) 2.816 19.039 ( -3.510 6.915 0.000) 7.755 19.912 ( 3.346 2.542 0.000) 4.203 ======================= Grid point 65 (33/50) ======================= q-point: ( 0.41 -0.16 0.16) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.993 ( -0.000 6.711 0.454) 6.726 2.130 ( -0.000 9.603 3.560) 10.241 2.269 ( 0.000 -5.154 -12.109) 13.160 2.447 ( 0.000 0.974 -9.678) 9.727 2.830 ( -0.000 -5.251 4.909) 7.188 2.850 ( -0.000 0.840 8.224) 8.267 2.966 ( -0.000 -1.641 2.313) 2.836 3.054 ( 0.000 -7.163 -3.997) 8.202 3.285 ( -0.000 4.595 3.702) 5.901 3.422 ( 0.000 -0.091 -4.868) 4.869 3.518 ( 0.000 1.390 -2.931) 3.244 3.597 ( 0.000 3.281 -5.439) 6.352 3.849 ( 0.000 -13.910 -1.429) 13.983 3.895 ( -0.000 4.694 3.728) 5.994 3.971 ( -0.000 5.546 -0.385) 5.560 4.309 ( 0.000 3.331 -1.920) 3.845 4.483 ( -0.000 13.558 4.856) 14.402 4.587 ( 0.000 -3.279 -0.457) 3.311 4.639 ( -0.000 -3.060 4.602) 5.527 4.803 ( -0.000 5.535 3.804) 6.716 5.032 ( 0.000 -14.631 6.815) 16.140 5.713 ( 0.000 2.971 -3.883) 4.889 5.751 ( 0.000 -7.814 -9.938) 12.642 5.783 ( 0.000 -1.075 -4.416) 4.545 6.172 ( -0.000 11.018 -2.559) 11.311 6.285 ( -0.000 -10.902 11.875) 16.121 6.379 ( -0.000 -5.310 3.742) 6.496 6.404 ( 0.000 0.103 -9.703) 9.703 6.638 ( -0.000 9.286 10.584) 14.080 6.809 ( -0.000 12.380 -4.671) 13.232 6.812 ( 0.000 -2.209 -2.037) 3.005 6.819 ( 0.000 -9.825 -2.757) 10.204 7.229 ( -0.000 3.821 3.983) 5.520 7.350 ( -0.000 -3.466 14.202) 14.619 7.410 ( 0.000 2.923 -1.872) 3.471 8.466 ( 0.000 9.012 -18.541) 20.615 8.771 ( -0.000 -2.244 4.739) 5.244 9.244 ( 0.000 7.758 -11.790) 14.114 9.586 ( -0.000 -3.690 4.243) 5.623 9.825 ( 0.000 3.138 -1.864) 3.650 10.348 ( -0.000 -0.674 20.799) 20.810 11.047 ( 0.000 -18.999 4.260) 19.471 11.116 ( 0.000 -8.369 -14.860) 17.054 11.625 ( -0.000 8.066 -1.494) 8.204 11.756 ( -0.000 4.289 10.408) 11.257 12.398 ( 0.000 -3.048 -10.459) 10.894 15.115 ( 0.000 -0.375 0.109) 0.390 15.128 ( 0.000 -0.043 -0.266) 0.270 17.178 ( -0.000 -4.383 10.202) 11.104 17.460 ( 0.000 -4.698 -1.496) 4.930 17.637 ( 0.000 -14.684 4.535) 15.369 18.498 ( 0.000 17.767 -10.856) 20.821 19.237 ( -0.000 5.797 7.912) 9.808 19.676 ( 0.000 4.913 -7.262) 8.768 ======================= Grid point 66 (34/50) ======================= q-point: (-0.59 -0.16 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 196 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.998 ( 0.321 -9.983 -9.184) 13.569 2.100 ( 1.913 -4.007 -12.003) 12.798 2.313 ( 0.883 4.805 -1.270) 5.047 2.555 ( 5.263 3.173 -6.072) 8.640 2.737 ( 1.391 -5.979 -2.003) 6.458 2.777 ( -0.674 -1.698 5.310) 5.616 2.892 ( 1.796 -5.091 1.626) 5.638 3.019 ( 8.103 -5.861 2.620) 10.338 3.307 ( -5.731 5.258 4.857) 9.170 3.405 ( -1.401 -1.805 -4.477) 5.027 3.512 ( 7.557 -12.896 -3.074) 15.260 3.565 ( 2.824 -1.181 -7.752) 8.334 3.788 ( -1.282 7.069 -6.405) 9.625 4.075 ( 2.223 -5.127 3.809) 6.763 4.086 ( 1.991 -1.959 2.881) 4.013 4.145 ( -2.358 8.220 2.664) 8.957 4.551 ( -1.279 0.065 4.247) 4.436 4.618 ( 2.731 -1.603 1.753) 3.619 4.713 ( 0.024 -3.225 -1.625) 3.612 4.869 ( -0.459 1.165 5.711) 5.847 5.212 ( 7.321 17.632 2.106) 19.207 5.344 ( -11.468 -2.020 -7.070) 13.623 5.671 ( -5.898 -1.975 -0.823) 6.274 5.827 ( -9.505 -8.252 3.713) 13.123 5.937 ( 7.824 -1.864 -0.594) 8.065 6.129 ( -1.256 -9.519 2.173) 9.844 6.268 ( -0.939 -4.932 -5.291) 7.294 6.428 ( -2.200 9.613 -1.741) 10.014 6.609 ( -5.159 -3.577 2.735) 6.847 6.792 ( 6.328 -3.908 -0.045) 7.438 6.945 ( -2.353 7.912 3.834) 9.101 7.099 ( -3.517 15.188 -9.634) 18.327 7.236 ( 13.417 -13.690 12.688) 22.987 7.383 ( -6.030 14.466 2.609) 15.888 7.543 ( -14.481 13.259 1.649) 19.703 8.652 ( -1.789 3.629 -2.950) 5.007 8.710 ( 2.473 -0.436 -8.140) 8.518 9.375 ( 3.902 0.402 -18.367) 18.781 9.533 ( 0.173 -1.975 1.610) 2.554 9.894 ( 4.358 4.304 2.174) 6.500 10.296 ( -5.790 -13.692 8.592) 17.170 10.494 ( -1.292 -6.499 15.113) 16.502 11.116 ( 13.807 -12.479 -5.663) 19.453 11.690 ( 2.533 0.599 7.407) 7.851 11.884 ( -9.661 10.699 -3.102) 14.745 12.439 ( 7.213 -3.570 -6.350) 10.252 15.100 ( -0.262 -0.525 0.421) 0.722 15.127 ( 0.207 -0.204 -0.053) 0.296 17.102 ( 1.042 -3.202 10.658) 11.177 17.154 ( -7.416 -5.246 2.294) 9.369 17.526 ( 6.287 -7.041 1.555) 9.567 18.755 ( -11.083 16.618 -7.206) 21.235 19.356 ( -2.350 6.155 3.204) 7.326 19.809 ( 2.565 2.490 -8.229) 8.972 ======================= Grid point 72 (35/50) ======================= q-point: (-0.32 -0.18 0.18) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.397 ( 0.000 -12.574 -22.521) 25.794 1.417 ( 0.000 -13.891 -21.952) 25.978 2.334 ( 0.000 1.636 -18.508) 18.580 2.506 ( 0.000 2.817 -5.729) 6.385 2.592 ( 0.000 -6.273 -6.926) 9.345 2.632 ( 0.000 -10.243 -16.387) 19.325 2.655 ( -0.000 -2.818 1.550) 3.216 2.820 ( 0.000 -3.127 1.671) 3.545 2.891 ( 0.000 -10.774 4.868) 11.823 3.313 ( 0.000 -0.665 -6.917) 6.948 3.330 ( 0.000 -2.194 -7.559) 7.871 3.508 ( -0.000 2.017 2.316) 3.071 3.702 ( 0.000 10.939 -7.365) 13.187 4.129 ( -0.000 -9.794 18.457) 20.894 4.330 ( -0.000 8.164 -0.540) 8.182 4.354 ( -0.000 5.788 -0.289) 5.795 4.654 ( -0.000 -0.541 6.131) 6.154 4.684 ( -0.000 -1.197 6.172) 6.287 4.730 ( -0.000 2.016 3.090) 3.690 5.062 ( -0.000 3.742 3.699) 5.262 5.295 ( 0.000 9.242 -6.452) 11.271 5.535 ( -0.000 -6.803 4.578) 8.200 5.603 ( -0.000 3.021 7.773) 8.340 5.691 ( 0.000 -6.400 -11.280) 12.969 5.802 ( 0.000 -8.419 3.554) 9.139 5.882 ( 0.000 -9.891 -7.984) 12.712 6.118 ( -0.000 -5.728 10.733) 12.165 6.267 ( -0.000 -16.345 9.487) 18.899 6.814 ( -0.000 15.782 -0.308) 15.785 7.005 ( -0.000 2.535 1.615) 3.005 7.091 ( 0.000 8.970 -13.275) 16.022 7.236 ( -0.000 -3.410 1.890) 3.899 7.302 ( -0.000 2.911 12.879) 13.204 7.845 ( -0.000 20.250 -3.096) 20.485 8.095 ( -0.000 11.932 0.834) 11.961 8.340 ( 0.000 4.386 -21.736) 22.174 8.501 ( 0.000 -7.705 1.353) 7.823 8.716 ( 0.000 -15.183 -17.063) 22.840 9.567 ( -0.000 -1.165 1.433) 1.847 9.645 ( 0.000 -6.959 -2.845) 7.519 10.420 ( -0.000 -10.092 9.912) 14.146 10.681 ( -0.000 -2.215 2.250) 3.157 10.985 ( -0.000 2.032 22.750) 22.840 11.762 ( -0.000 0.826 0.820) 1.164 12.128 ( 0.000 2.673 -2.643) 3.759 12.157 ( 0.000 -0.075 -6.875) 6.875 15.107 ( -0.000 -0.301 0.595) 0.667 15.114 ( -0.000 -0.693 0.437) 0.819 17.228 ( 0.000 -4.660 2.460) 5.269 17.234 ( 0.000 -4.844 2.183) 5.313 17.415 ( -0.000 -2.913 21.809) 22.002 19.166 ( -0.000 16.350 -3.838) 16.795 19.491 ( 0.000 6.116 -3.538) 7.066 19.557 ( 0.000 1.656 -16.772) 16.853 ======================= Grid point 76 (36/50) ======================= q-point: ( 0.68 -0.18 -0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 116 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.178 ( -3.719 3.719 1.281) 5.413 2.222 ( 0.193 -0.193 0.282) 0.393 2.513 ( -11.148 11.148 1.164) 15.809 2.646 ( -1.010 1.010 -0.074) 1.430 2.680 ( -1.597 1.597 6.959) 7.317 2.736 ( 3.170 -3.170 -6.550) 7.937 3.029 ( 0.713 -0.713 -0.346) 1.066 3.040 ( 3.280 -3.280 1.280) 4.813 3.358 ( -0.811 0.811 17.612) 17.650 3.368 ( 0.206 -0.206 -17.026) 17.029 3.507 ( -1.445 1.445 -2.315) 3.088 3.617 ( 8.315 -8.315 0.909) 11.794 3.953 ( -4.492 4.492 -12.128) 13.691 3.964 ( -3.488 3.488 13.027) 13.930 4.390 ( -4.856 4.856 -3.256) 7.600 4.489 ( 1.002 -1.002 3.171) 3.473 4.563 ( 0.813 -0.813 -7.527) 7.614 4.566 ( 0.761 -0.761 6.578) 6.665 4.794 ( 4.032 -4.032 -0.127) 5.703 4.917 ( 12.116 -12.116 -0.626) 17.146 5.061 ( -18.051 18.051 -2.244) 25.626 5.289 ( -2.195 2.195 9.708) 10.192 5.494 ( -3.197 3.197 -5.882) 7.419 5.637 ( 6.768 -6.768 9.329) 13.365 5.700 ( 0.348 -0.348 -13.355) 13.364 5.848 ( 11.420 -11.420 5.662) 17.113 6.111 ( 0.557 -0.557 -6.418) 6.466 6.201 ( 7.470 -7.470 3.494) 11.127 6.782 ( -7.129 7.129 -0.588) 10.099 6.796 ( -6.226 6.226 -1.900) 9.007 6.863 ( 0.028 -0.028 4.269) 4.269 6.868 ( -2.470 2.470 5.106) 6.186 7.012 ( 1.776 -1.776 1.538) 2.945 7.123 ( 7.765 -7.765 -8.557) 13.922 8.221 ( -4.200 4.200 4.472) 7.435 8.299 ( 2.874 -2.874 -4.698) 6.212 9.084 ( -4.935 4.935 -9.038) 11.419 9.144 ( -0.404 0.404 10.285) 10.301 9.526 ( -0.654 0.654 6.109) 6.179 9.620 ( 7.053 -7.053 -5.121) 11.213 10.534 ( -2.553 2.553 -0.741) 3.685 10.620 ( 5.142 -5.142 -1.227) 7.375 11.246 ( -1.744 1.744 -1.097) 2.700 11.277 ( 1.413 -1.413 2.965) 3.575 12.573 ( -4.897 4.897 -0.531) 6.946 12.598 ( -2.460 2.460 -1.573) 3.818 15.120 ( -0.122 0.122 -0.519) 0.546 15.121 ( 0.046 -0.046 0.438) 0.443 17.012 ( 0.968 -0.968 -1.180) 1.807 17.074 ( 6.347 -6.347 0.800) 9.011 17.780 ( -0.768 0.768 -9.205) 9.269 17.824 ( 3.606 -3.606 9.583) 10.856 19.601 ( -1.956 1.956 -13.448) 13.729 19.618 ( -0.365 0.365 14.061) 14.070 ======================= Grid point 87 (37/50) ======================= q-point: ( 0.21 -0.21 0.21) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.670 ( -0.000 18.184 0.000) 18.184 1.762 ( -0.000 19.877 0.000) 19.877 2.500 ( -0.000 4.422 0.000) 4.422 2.503 ( 0.000 -0.294 -0.000) 0.294 2.619 ( -0.000 3.795 0.000) 3.795 2.771 ( -0.000 14.304 0.000) 14.304 2.853 ( -0.000 4.651 0.000) 4.651 3.133 ( -0.000 4.548 0.000) 4.548 3.159 ( -0.000 2.351 0.000) 2.351 3.462 ( -0.000 2.296 0.000) 2.296 3.481 ( -0.000 4.065 0.000) 4.065 3.554 ( -0.000 11.352 0.000) 11.352 3.737 ( -0.000 23.375 0.000) 23.375 3.823 ( 0.000 -14.638 -0.000) 14.638 4.006 ( 0.000 -0.835 -0.000) 0.835 4.183 ( 0.000 -12.616 -0.000) 12.616 4.599 ( 0.000 -10.035 -0.000) 10.035 4.644 ( 0.000 -6.449 -0.000) 6.449 4.688 ( -0.000 0.343 0.000) 0.343 4.731 ( 0.000 -4.946 -0.000) 4.946 5.307 ( 0.000 -17.444 -0.000) 17.444 5.674 ( 0.000 -1.638 -0.000) 1.638 5.844 ( -0.000 15.285 0.000) 15.285 6.020 ( -0.000 9.576 0.000) 9.576 6.084 ( -0.000 3.107 0.000) 3.107 6.098 ( -0.000 1.366 0.000) 1.366 6.275 ( 0.000 -5.104 -0.000) 5.104 6.418 ( -0.000 6.085 0.000) 6.085 6.488 ( 0.000 -4.233 -0.000) 4.233 6.765 ( 0.000 -3.396 -0.000) 3.396 6.810 ( -0.000 11.136 0.000) 11.136 7.132 ( 0.000 -14.451 -0.000) 14.451 7.195 ( 0.000 -6.266 -0.000) 6.266 7.238 ( 0.000 -8.549 -0.000) 8.549 7.589 ( 0.000 -9.984 -0.000) 9.984 8.525 ( -0.000 6.268 0.000) 6.268 8.666 ( -0.000 4.136 0.000) 4.136 9.176 ( -0.000 14.209 0.000) 14.209 9.473 ( -0.000 3.472 0.000) 3.472 9.758 ( -0.000 4.750 0.000) 4.750 10.233 ( 0.000 -9.443 -0.000) 9.443 11.313 ( -0.000 19.119 0.000) 19.119 11.368 ( 0.000 -15.262 -0.000) 15.262 11.457 ( -0.000 0.713 0.000) 0.713 11.690 ( 0.000 -12.683 -0.000) 12.683 12.649 ( 0.000 -5.977 -0.000) 5.977 15.121 ( 0.000 -0.174 -0.000) 0.174 15.133 ( -0.000 0.045 0.000) 0.045 17.160 ( 0.000 -4.954 -0.000) 4.954 17.528 ( -0.000 1.582 0.000) 1.582 17.894 ( 0.000 -14.611 -0.000) 14.611 18.426 ( -0.000 5.529 0.000) 5.529 18.921 ( -0.000 8.606 0.000) 8.606 19.627 ( -0.000 6.498 0.000) 6.498 ======================= Grid point 88 (38/50) ======================= q-point: ( 0.21 -0.21 0.36) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.059 ( 6.314 10.272 0.000) 12.057 2.120 ( 3.345 6.116 0.000) 6.971 2.430 ( -2.061 -1.764 -0.000) 2.713 2.669 ( -2.390 1.492 0.000) 2.818 2.675 ( 5.145 3.241 0.000) 6.081 2.762 ( 2.558 -4.282 -0.000) 4.987 2.935 ( 0.538 -0.697 -0.000) 0.881 3.108 ( -9.843 6.287 0.000) 11.680 3.140 ( 3.198 -4.635 -0.000) 5.631 3.402 ( -4.193 2.370 0.000) 4.816 3.634 ( 4.062 1.937 0.000) 4.500 3.673 ( -5.306 -0.499 -0.000) 5.330 3.890 ( 5.418 -7.717 -0.000) 9.429 3.962 ( 1.605 -1.620 -0.000) 2.280 4.013 ( 13.631 9.488 0.000) 16.608 4.245 ( -4.537 -11.823 -0.000) 12.664 4.521 ( -1.097 -3.085 -0.000) 3.274 4.582 ( 8.700 20.662 0.000) 22.419 4.712 ( 5.614 -5.615 -0.000) 7.941 4.772 ( 4.989 10.985 0.000) 12.065 4.951 ( -1.540 -13.109 -0.000) 13.199 5.503 ( -20.166 1.577 0.000) 20.227 5.753 ( -14.931 -0.028 0.000) 14.931 5.817 ( -3.934 -9.145 -0.000) 9.955 6.123 ( -5.387 -3.607 -0.000) 6.483 6.172 ( -11.459 8.869 0.000) 14.490 6.242 ( 14.965 -8.803 -0.000) 17.362 6.433 ( -9.589 1.670 0.000) 9.734 6.616 ( 7.867 3.277 0.000) 8.522 6.822 ( -2.467 16.772 0.000) 16.952 6.867 ( 1.221 -6.356 -0.000) 6.473 6.915 ( 1.728 0.909 0.000) 1.952 7.158 ( -0.633 0.356 0.000) 0.726 7.262 ( -8.543 7.710 0.000) 11.508 7.465 ( 18.701 -17.549 -0.000) 25.646 8.550 ( -8.539 6.855 0.000) 10.950 8.792 ( 2.897 2.698 0.000) 3.959 9.437 ( -3.080 12.260 0.000) 12.641 9.505 ( 0.245 1.232 0.000) 1.256 9.788 ( -3.265 0.240 0.000) 3.274 10.245 ( 13.744 -4.503 -0.000) 14.463 10.785 ( -12.968 -18.856 -0.000) 22.884 11.479 ( -3.071 4.325 0.000) 5.304 11.555 ( 8.046 -7.047 -0.000) 10.696 11.650 ( 1.000 6.682 0.000) 6.757 12.648 ( 10.098 -7.178 -0.000) 12.389 15.109 ( -0.402 -0.653 -0.000) 0.767 15.130 ( -0.117 0.046 0.000) 0.126 17.061 ( 0.807 -4.508 -0.000) 4.580 17.299 ( -11.317 -9.661 -0.000) 14.879 17.596 ( -4.454 -0.630 -0.000) 4.498 18.607 ( -1.098 7.071 0.000) 7.156 19.105 ( -2.390 9.815 0.000) 10.102 19.819 ( 4.733 4.769 0.000) 6.719 ======================= Grid point 89 (39/50) ======================= q-point: ( 0.21 0.79 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.133 ( 5.218 -5.218 -0.000) 7.380 2.293 ( 0.743 -0.743 -0.000) 1.051 2.350 ( 0.217 -0.217 -0.000) 0.307 2.674 ( -1.475 1.475 0.000) 2.086 2.779 ( 1.374 -1.374 -0.000) 1.943 2.851 ( 3.466 -3.466 -0.000) 4.902 2.859 ( 4.657 -4.657 -0.000) 6.587 3.055 ( -9.136 9.136 0.000) 12.920 3.173 ( 7.651 -7.651 -0.000) 10.821 3.396 ( -3.078 3.078 0.000) 4.353 3.491 ( -8.016 8.016 0.000) 11.337 3.689 ( 0.603 -0.603 -0.000) 0.852 3.966 ( 15.868 -15.868 -0.000) 22.440 3.981 ( -8.109 8.109 0.000) 11.467 4.043 ( 5.597 -5.597 -0.000) 7.915 4.340 ( 6.458 -6.458 -0.000) 9.133 4.495 ( 0.666 -0.666 -0.000) 0.942 4.714 ( 6.074 -6.074 -0.000) 8.590 4.716 ( -5.529 5.529 0.000) 7.819 4.759 ( 2.385 -2.385 -0.000) 3.374 5.015 ( -10.095 10.095 0.000) 14.277 5.531 ( -5.547 5.547 0.000) 7.845 5.600 ( -1.850 1.850 0.000) 2.617 5.602 ( 5.191 -5.191 -0.000) 7.342 5.808 ( -10.672 10.672 0.000) 15.092 6.154 ( -9.488 9.488 0.000) 13.418 6.312 ( -7.503 7.503 0.000) 10.611 6.333 ( 12.786 -12.786 -0.000) 18.083 6.647 ( 8.657 -8.657 -0.000) 12.243 6.887 ( 1.831 -1.831 -0.000) 2.589 6.936 ( -1.755 1.755 0.000) 2.482 7.094 ( -11.771 11.771 0.000) 16.647 7.168 ( -9.532 9.532 0.000) 13.481 7.185 ( -7.600 7.600 0.000) 10.748 7.509 ( 22.238 -22.238 -0.000) 31.450 8.518 ( -7.169 7.169 0.000) 10.139 8.857 ( -0.886 0.886 0.000) 1.253 9.518 ( -0.221 0.221 0.000) 0.312 9.538 ( -7.945 7.945 0.000) 11.236 9.811 ( -5.965 5.965 0.000) 8.435 10.282 ( 8.979 -8.979 -0.000) 12.698 10.421 ( 9.004 -9.004 -0.000) 12.734 11.497 ( -5.291 5.291 0.000) 7.482 11.585 ( 17.872 -17.872 -0.000) 25.274 11.722 ( -10.152 10.152 0.000) 14.356 12.689 ( 8.667 -8.667 -0.000) 12.256 15.092 ( 0.132 -0.132 -0.000) 0.187 15.130 ( -0.021 0.021 0.000) 0.029 17.020 ( 2.721 -2.721 -0.000) 3.849 17.030 ( -1.614 1.614 0.000) 2.282 17.550 ( -3.248 3.248 0.000) 4.594 18.664 ( -5.459 5.459 0.000) 7.720 19.191 ( -6.987 6.987 0.000) 9.881 19.935 ( 0.417 -0.417 -0.000) 0.590 ======================= Grid point 95 (40/50) ======================= q-point: (-0.52 -0.23 0.23) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.019 ( 0.000 -4.684 -12.260) 13.125 2.075 ( 0.000 -9.956 -11.999) 15.591 2.319 ( -0.000 5.928 -2.589) 6.468 2.461 ( 0.000 1.272 -1.783) 2.190 2.719 ( -0.000 -4.503 2.619) 5.209 2.777 ( 0.000 -7.213 1.293) 7.328 2.876 ( 0.000 -4.774 1.803) 5.103 2.924 ( -0.000 -4.145 2.893) 5.055 3.382 ( -0.000 4.350 2.660) 5.099 3.390 ( 0.000 -14.675 -7.084) 16.296 3.456 ( 0.000 -0.668 -5.176) 5.219 3.522 ( 0.000 -0.904 -5.279) 5.355 3.779 ( 0.000 6.159 -12.345) 13.796 4.076 ( -0.000 -15.064 10.657) 18.452 4.096 ( -0.000 10.920 2.346) 11.170 4.152 ( -0.000 9.280 1.527) 9.405 4.572 ( -0.000 -0.016 4.616) 4.616 4.580 ( -0.000 -0.916 3.216) 3.344 4.707 ( 0.000 -4.834 -1.208) 4.983 4.882 ( -0.000 5.188 3.613) 6.322 5.097 ( -0.000 19.510 1.931) 19.605 5.576 ( 0.000 -7.721 -6.950) 10.388 5.627 ( 0.000 -6.577 -3.705) 7.549 5.863 ( 0.000 2.594 -1.620) 3.059 6.047 ( -0.000 -10.414 11.407) 15.446 6.105 ( 0.000 -10.604 -1.566) 10.719 6.291 ( 0.000 -8.073 -9.229) 12.262 6.452 ( -0.000 5.502 2.938) 6.237 6.515 ( 0.000 -15.787 0.809) 15.808 6.829 ( -0.000 7.384 12.325) 14.368 6.925 ( -0.000 8.605 -1.091) 8.674 7.098 ( -0.000 -6.086 11.399) 12.922 7.148 ( 0.000 15.369 -8.480) 17.553 7.430 ( -0.000 15.937 3.289) 16.273 7.759 ( -0.000 17.828 -0.285) 17.831 8.654 ( 0.000 8.247 -18.296) 20.069 8.677 ( 0.000 -6.405 0.386) 6.417 9.316 ( 0.000 -1.663 -18.997) 19.070 9.530 ( -0.000 -1.110 4.087) 4.235 9.833 ( 0.000 -3.450 -1.364) 3.710 10.338 ( -0.000 -1.071 23.217) 23.242 10.634 ( 0.000 -18.311 8.205) 20.065 10.860 ( 0.000 -13.894 -4.340) 14.556 11.673 ( -0.000 3.525 2.735) 4.462 12.015 ( -0.000 12.257 -1.912) 12.405 12.337 ( 0.000 -2.469 -6.971) 7.395 15.105 ( -0.000 -0.516 0.308) 0.601 15.123 ( 0.000 -0.566 0.007) 0.567 17.088 ( -0.000 -3.847 11.738) 12.353 17.328 ( 0.000 -7.040 0.756) 7.080 17.365 ( 0.000 -10.627 2.694) 10.963 18.891 ( -0.000 18.047 -5.495) 18.865 19.383 ( -0.000 7.651 1.403) 7.779 19.771 ( 0.000 3.898 -8.324) 9.192 ======================= Grid point 96 (41/50) ======================= q-point: (-0.52 -0.23 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.825 ( 3.895 -3.895 -14.563) 15.570 1.997 ( 6.068 -6.068 -18.872) 20.731 2.390 ( -2.475 2.475 3.784) 5.154 2.606 ( 4.670 -4.670 0.672) 6.639 2.614 ( -0.384 0.384 -5.657) 5.683 2.711 ( 3.157 -3.157 5.658) 7.207 2.792 ( 5.224 -5.224 -0.663) 7.417 2.873 ( 5.189 -5.189 4.372) 8.541 3.228 ( 5.845 -5.845 -13.784) 16.072 3.407 ( -3.700 3.700 1.882) 5.561 3.472 ( -0.848 0.848 -3.357) 3.565 3.525 ( 2.204 -2.204 -7.963) 8.551 3.848 ( 8.998 -8.998 14.030) 18.942 3.889 ( -1.538 1.538 -13.475) 13.649 4.207 ( -8.480 8.480 0.682) 12.012 4.302 ( -4.660 4.660 2.344) 6.994 4.555 ( -0.153 0.153 4.035) 4.041 4.573 ( 1.578 -1.578 3.019) 3.755 4.659 ( 0.863 -0.863 3.159) 3.386 4.958 ( -4.502 4.502 1.181) 6.475 5.326 ( -4.095 4.095 -1.211) 5.917 5.529 ( 0.144 -0.144 -7.586) 7.589 5.572 ( -0.909 0.909 2.480) 2.793 5.755 ( -2.163 2.163 9.197) 9.692 5.756 ( 9.022 -9.022 2.306) 12.966 6.045 ( 2.908 -2.908 -10.661) 11.427 6.156 ( 5.105 -5.105 -8.331) 11.024 6.390 ( 18.858 -18.858 3.959) 26.961 6.566 ( -6.495 6.495 10.783) 14.165 6.820 ( -6.012 6.012 9.236) 12.553 7.024 ( 5.211 -5.211 11.874) 13.975 7.148 ( -9.675 9.675 -1.994) 13.827 7.336 ( -6.037 6.037 -9.655) 12.888 7.777 ( -13.543 13.543 1.543) 19.215 7.803 ( -16.145 16.145 -1.960) 22.917 8.577 ( 4.750 -4.750 -1.132) 6.813 8.800 ( -2.691 2.691 -13.719) 14.237 9.288 ( 7.653 -7.653 -24.983) 27.227 9.508 ( 0.029 -0.029 0.902) 0.902 9.842 ( 11.482 -11.482 0.492) 16.246 10.115 ( -2.387 2.387 8.730) 9.360 10.436 ( 0.771 -0.771 25.971) 25.994 10.810 ( 14.033 -14.033 1.560) 19.906 11.741 ( -3.173 3.173 0.857) 4.569 12.094 ( -8.424 8.424 -5.046) 12.938 12.365 ( 3.669 -3.669 -4.535) 6.891 15.092 ( 0.110 -0.110 0.510) 0.533 15.117 ( 0.725 -0.725 0.203) 1.046 17.045 ( 2.056 -2.056 12.302) 12.641 17.109 ( -1.102 1.102 1.543) 2.194 17.355 ( 8.498 -8.498 1.735) 12.143 19.075 ( -11.992 11.992 -2.648) 17.164 19.483 ( -5.184 5.184 -0.912) 7.388 19.838 ( -0.355 0.355 -8.527) 8.542 ======================= Grid point 102 (42/50) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 50 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.249 ( 0.000 -0.000 -25.857) 25.857 1.249 ( 0.000 -0.000 -25.857) 25.857 2.338 ( 0.000 -0.000 -46.056) 46.056 2.501 ( 0.000 -0.000 -4.306) 4.306 2.501 ( 0.000 -0.000 -4.306) 4.306 2.565 ( -0.000 0.000 0.099) 0.099 2.694 ( 0.000 -0.000 -6.465) 6.465 2.757 ( -0.000 0.000 6.404) 6.404 2.757 ( -0.000 0.000 6.404) 6.404 3.306 ( 0.000 -0.000 -7.895) 7.895 3.306 ( 0.000 -0.000 -7.895) 7.895 3.528 ( -0.000 0.000 2.001) 2.001 3.894 ( 0.000 -0.000 -1.815) 1.815 4.009 ( -0.000 0.000 21.615) 21.615 4.414 ( 0.000 -0.000 -0.988) 0.988 4.414 ( 0.000 -0.000 -0.988) 0.988 4.671 ( -0.000 0.000 7.834) 7.834 4.671 ( -0.000 0.000 7.834) 7.834 4.720 ( 0.000 -0.000 -1.338) 1.338 5.115 ( -0.000 0.000 2.123) 2.123 5.405 ( -0.000 0.000 1.147) 1.147 5.405 ( -0.000 0.000 1.147) 1.147 5.612 ( 0.000 -0.000 -14.022) 14.022 5.697 ( -0.000 0.000 6.893) 6.893 5.697 ( -0.000 0.000 6.893) 6.893 5.699 ( 0.000 -0.000 -13.361) 13.361 6.056 ( -0.000 0.000 10.946) 10.946 6.056 ( -0.000 0.000 10.946) 10.946 7.025 ( -0.000 0.000 9.686) 9.686 7.030 ( -0.000 0.000 0.590) 0.590 7.191 ( 0.000 -0.000 -14.632) 14.632 7.191 ( 0.000 -0.000 -14.632) 14.632 7.331 ( -0.000 0.000 14.843) 14.843 8.232 ( -0.000 0.000 1.085) 1.085 8.232 ( -0.000 0.000 1.085) 1.085 8.379 ( 0.000 -0.000 -26.663) 26.663 8.391 ( 0.000 -0.000 -19.991) 19.991 8.411 ( -0.000 0.000 2.620) 2.620 9.555 ( -0.000 0.000 0.977) 0.977 9.555 ( -0.000 0.000 0.977) 0.977 10.311 ( -0.000 0.000 10.598) 10.598 10.646 ( -0.000 0.000 4.443) 4.443 11.009 ( -0.000 0.000 23.385) 23.385 11.776 ( 0.000 -0.000 -3.612) 3.612 12.156 ( 0.000 -0.000 -6.219) 6.219 12.156 ( 0.000 -0.000 -6.219) 6.219 15.103 ( -0.000 0.000 0.619) 0.619 15.103 ( -0.000 0.000 0.619) 0.619 17.174 ( -0.000 0.000 2.090) 2.090 17.174 ( -0.000 0.000 2.090) 2.090 17.387 ( -0.000 0.000 22.474) 22.474 19.316 ( 0.000 -0.000 -0.560) 0.560 19.576 ( 0.000 -0.000 -17.144) 17.144 19.615 ( 0.000 -0.000 -0.779) 0.779 ======================= Grid point 116 (43/50) ======================= q-point: ( 0.29 -0.29 0.29) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.985 ( -0.000 11.558 0.000) 11.558 2.086 ( -0.000 10.237 0.000) 10.237 2.466 ( 0.000 -2.649 -0.000) 2.649 2.604 ( -0.000 5.315 0.000) 5.315 2.696 ( -0.000 2.809 0.000) 2.809 2.741 ( 0.000 -10.355 -0.000) 10.355 2.929 ( 0.000 -0.722 -0.000) 0.722 3.102 ( 0.000 -8.937 -0.000) 8.937 3.239 ( -0.000 5.291 0.000) 5.291 3.484 ( -0.000 1.566 0.000) 1.566 3.554 ( -0.000 2.603 0.000) 2.603 3.675 ( -0.000 1.598 0.000) 1.598 3.834 ( -0.000 12.125 0.000) 12.125 3.867 ( 0.000 -14.755 -0.000) 14.755 3.973 ( -0.000 5.158 0.000) 5.158 4.323 ( 0.000 -15.997 -0.000) 15.997 4.430 ( -0.000 30.434 0.000) 30.434 4.541 ( 0.000 -3.232 -0.000) 3.232 4.626 ( 0.000 -4.610 -0.000) 4.610 4.748 ( -0.000 5.530 0.000) 5.530 4.969 ( 0.000 -13.733 -0.000) 13.733 5.724 ( -0.000 6.528 0.000) 6.528 5.934 ( 0.000 -8.222 -0.000) 8.222 5.998 ( 0.000 -10.101 -0.000) 10.101 6.031 ( 0.000 -7.096 -0.000) 7.096 6.118 ( 0.000 -0.377 -0.000) 0.377 6.365 ( -0.000 13.305 0.000) 13.305 6.467 ( -0.000 0.790 0.000) 0.790 6.562 ( -0.000 5.184 0.000) 5.184 6.828 ( 0.000 -10.410 -0.000) 10.410 6.851 ( 0.000 -9.769 -0.000) 9.769 6.869 ( -0.000 14.525 0.000) 14.525 7.168 ( -0.000 3.992 0.000) 3.992 7.182 ( 0.000 -6.392 -0.000) 6.392 7.441 ( -0.000 6.613 0.000) 6.613 8.688 ( -0.000 8.822 0.000) 8.822 8.715 ( -0.000 0.318 0.000) 0.318 9.471 ( -0.000 13.161 0.000) 13.161 9.489 ( 0.000 -1.105 -0.000) 1.105 9.845 ( -0.000 2.895 0.000) 2.895 10.055 ( 0.000 -7.915 -0.000) 7.915 10.999 ( 0.000 -19.477 -0.000) 19.477 11.342 ( 0.000 -19.536 -0.000) 19.536 11.514 ( -0.000 4.617 0.000) 4.617 11.713 ( -0.000 17.608 0.000) 17.608 12.522 ( 0.000 -5.652 -0.000) 5.652 15.114 ( 0.000 -0.473 -0.000) 0.473 15.132 ( 0.000 -0.147 -0.000) 0.147 17.052 ( 0.000 -5.069 -0.000) 5.069 17.475 ( 0.000 -5.921 -0.000) 5.921 17.592 ( 0.000 -13.412 -0.000) 13.412 18.636 ( -0.000 13.491 0.000) 13.491 19.131 ( -0.000 10.888 0.000) 10.888 19.757 ( -0.000 5.627 0.000) 5.627 ======================= Grid point 117 (44/50) ======================= q-point: ( 0.29 0.71 -0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.101 ( -2.851 -5.680 -0.000) 6.355 2.223 ( 3.847 5.777 0.000) 6.941 2.382 ( -2.165 -2.584 -0.000) 3.371 2.612 ( 8.561 -5.163 -0.000) 9.998 2.725 ( 2.743 -1.138 -0.000) 2.970 2.745 ( 1.797 3.299 0.000) 3.756 2.841 ( 0.540 -6.942 -0.000) 6.963 2.995 ( 7.704 -8.501 -0.000) 11.473 3.248 ( -8.178 6.699 0.000) 10.572 3.461 ( -3.189 2.968 0.000) 4.356 3.544 ( 6.163 -13.860 -0.000) 15.168 3.652 ( 3.165 -0.407 -0.000) 3.191 3.846 ( -7.431 12.139 0.000) 14.232 3.955 ( 2.006 -14.262 -0.000) 14.402 4.110 ( -3.339 9.000 0.000) 9.599 4.149 ( 9.405 2.017 0.000) 9.619 4.489 ( -0.533 -0.115 -0.000) 0.545 4.600 ( 4.226 -4.056 -0.000) 5.858 4.734 ( 0.620 -7.523 -0.000) 7.548 4.816 ( -3.427 7.255 0.000) 8.024 5.173 ( 5.755 17.425 0.000) 18.350 5.500 ( -14.728 1.334 0.000) 14.789 5.592 ( -3.457 -8.639 -0.000) 9.305 5.805 ( -7.560 -1.986 -0.000) 7.816 5.983 ( 14.410 -13.465 -0.000) 19.722 6.082 ( -9.197 5.002 0.000) 10.469 6.354 ( -5.070 3.784 0.000) 6.327 6.471 ( -6.538 1.059 0.000) 6.623 6.497 ( 5.117 -10.339 -0.000) 11.536 6.806 ( 12.840 -10.722 -0.000) 16.728 6.913 ( -3.152 10.771 0.000) 11.223 7.074 ( 14.013 -15.595 -0.000) 20.966 7.265 ( -4.996 23.625 0.000) 24.147 7.299 ( -2.877 9.017 0.000) 9.465 7.535 ( -18.394 14.395 0.000) 23.357 8.635 ( -3.683 0.369 0.000) 3.702 8.873 ( -0.627 5.318 0.000) 5.355 9.498 ( 1.859 -0.784 -0.000) 2.018 9.673 ( -4.498 9.594 0.000) 10.596 9.848 ( 1.893 4.439 0.000) 4.825 10.079 ( 13.087 -11.229 -0.000) 17.244 10.364 ( -8.122 -20.284 -0.000) 21.849 11.183 ( 18.730 -19.958 -0.000) 27.370 11.601 ( -3.962 6.696 0.000) 7.781 11.930 ( -8.827 12.507 0.000) 15.309 12.515 ( 7.325 -5.268 -0.000) 9.023 15.095 ( -0.373 -0.621 -0.000) 0.724 15.128 ( 0.256 -0.331 -0.000) 0.418 16.971 ( 1.735 -3.779 -0.000) 4.158 17.134 ( -7.697 -5.174 -0.000) 9.275 17.510 ( 6.277 -6.979 -0.000) 9.386 18.837 ( -8.942 13.150 0.000) 15.902 19.317 ( -4.485 9.705 0.000) 10.691 19.899 ( 2.526 2.682 0.000) 3.685 ======================= Grid point 125 (45/50) ======================= q-point: (-0.45 -0.30 0.30) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 112 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.854 ( 0.000 -8.322 -19.075) 20.811 1.859 ( 0.000 -8.979 -17.840) 19.972 2.428 ( -0.000 4.635 1.043) 4.751 2.508 ( -0.000 2.125 9.472) 9.708 2.636 ( 0.000 -2.243 -4.769) 5.271 2.655 ( 0.000 -3.760 -1.677) 4.117 2.756 ( -0.000 -10.620 6.263) 12.329 2.816 ( 0.000 -1.418 0.531) 1.514 3.175 ( 0.000 -4.257 -18.332) 18.820 3.458 ( -0.000 2.460 1.639) 2.955 3.471 ( 0.000 0.510 -6.639) 6.658 3.493 ( 0.000 -1.241 -6.018) 6.145 3.750 ( -0.000 -13.179 13.770) 19.060 3.900 ( 0.000 5.405 -11.516) 12.721 4.333 ( -0.000 8.798 0.803) 8.834 4.334 ( -0.000 6.339 1.911) 6.621 4.533 ( -0.000 -0.329 3.377) 3.393 4.593 ( 0.000 -3.880 2.064) 4.395 4.648 ( -0.000 4.877 4.804) 6.846 5.012 ( -0.000 5.387 1.219) 5.523 5.440 ( 0.000 1.625 -6.595) 6.792 5.458 ( -0.000 6.355 4.659) 7.880 5.498 ( 0.000 -5.691 -1.240) 5.824 5.743 ( 0.000 -10.791 1.492) 10.894 5.870 ( -0.000 -5.731 11.139) 12.527 5.953 ( 0.000 -6.261 -6.677) 9.153 6.071 ( 0.000 -17.777 2.451) 17.945 6.122 ( 0.000 -7.026 -13.170) 14.927 6.655 ( -0.000 9.845 11.187) 14.902 6.926 ( -0.000 -1.837 7.437) 7.660 6.935 ( -0.000 2.912 16.857) 17.107 7.287 ( -0.000 13.332 -5.171) 14.300 7.380 ( 0.000 6.866 -9.360) 11.609 7.881 ( -0.000 23.293 -0.465) 23.297 8.082 ( -0.000 11.450 0.443) 11.459 8.519 ( 0.000 -7.598 -2.155) 7.897 8.796 ( 0.000 4.675 -18.559) 19.139 9.177 ( 0.000 -10.677 -24.723) 26.930 9.527 ( -0.000 0.354 2.272) 2.299 9.669 ( 0.000 -10.210 -0.120) 10.211 10.185 ( -0.000 -11.603 10.882) 15.908 10.435 ( -0.000 -0.800 26.873) 26.885 10.626 ( 0.000 -6.944 2.257) 7.301 11.781 ( -0.000 5.358 -1.622) 5.598 12.215 ( 0.000 6.332 -3.886) 7.430 12.296 ( 0.000 -1.358 -5.231) 5.404 15.095 ( -0.000 -0.401 0.472) 0.620 15.104 ( 0.000 -1.054 0.374) 1.118 17.022 ( -0.000 -2.235 12.513) 12.712 17.191 ( 0.000 -5.159 1.613) 5.406 17.192 ( 0.000 -5.574 1.827) 5.866 19.211 ( -0.000 10.808 -0.999) 10.854 19.546 ( -0.000 6.986 -1.580) 7.163 19.837 ( 0.000 2.178 -8.809) 9.075 ======================= Grid point 146 (46/50) ======================= q-point: ( 0.36 0.64 -0.64) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.176 ( -0.000 6.956 0.000) 6.956 2.187 ( 0.000 -0.636 -0.000) 0.636 2.413 ( 0.000 -1.986 -0.000) 1.986 2.454 ( 0.000 -15.111 -0.000) 15.111 2.698 ( 0.000 -2.774 -0.000) 2.774 2.719 ( -0.000 5.181 0.000) 5.181 2.835 ( 0.000 -6.715 -0.000) 6.715 2.903 ( 0.000 -8.151 -0.000) 8.151 3.349 ( -0.000 4.826 0.000) 4.826 3.465 ( 0.000 -12.744 -0.000) 12.744 3.523 ( -0.000 1.751 0.000) 1.751 3.584 ( -0.000 0.126 0.000) 0.126 3.944 ( 0.000 -18.498 -0.000) 18.498 3.971 ( -0.000 16.084 0.000) 16.084 4.028 ( -0.000 5.692 0.000) 5.692 4.134 ( -0.000 8.982 0.000) 8.982 4.502 ( 0.000 -0.476 -0.000) 0.476 4.552 ( 0.000 -2.171 -0.000) 2.171 4.727 ( 0.000 -9.210 -0.000) 9.210 4.852 ( -0.000 8.359 0.000) 8.359 5.054 ( -0.000 22.189 0.000) 22.189 5.711 ( 0.000 -10.540 -0.000) 10.540 5.745 ( 0.000 -11.576 -0.000) 11.576 5.849 ( 0.000 -8.764 -0.000) 8.764 5.868 ( -0.000 1.434 0.000) 1.434 6.102 ( -0.000 1.794 0.000) 1.794 6.412 ( 0.000 -8.425 -0.000) 8.425 6.434 ( 0.000 -3.521 -0.000) 3.521 6.508 ( 0.000 -17.780 -0.000) 17.780 6.632 ( -0.000 1.964 0.000) 1.964 6.943 ( 0.000 -9.715 -0.000) 9.715 6.960 ( -0.000 18.024 0.000) 18.024 7.320 ( -0.000 25.785 0.000) 25.785 7.324 ( -0.000 8.936 0.000) 8.936 7.766 ( -0.000 17.247 0.000) 17.247 8.674 ( 0.000 -4.170 -0.000) 4.170 8.880 ( -0.000 8.718 0.000) 8.718 9.466 ( 0.000 -0.419 -0.000) 0.419 9.721 ( -0.000 10.115 0.000) 10.115 9.846 ( 0.000 -3.877 -0.000) 3.877 9.876 ( 0.000 -9.046 -0.000) 9.046 10.546 ( 0.000 -22.755 -0.000) 22.755 10.904 ( 0.000 -19.556 -0.000) 19.556 11.646 ( -0.000 7.411 0.000) 7.411 12.044 ( -0.000 13.191 0.000) 13.191 12.419 ( 0.000 -3.894 -0.000) 3.894 15.102 ( 0.000 -0.635 -0.000) 0.635 15.123 ( 0.000 -0.776 -0.000) 0.776 16.952 ( 0.000 -4.147 -0.000) 4.147 17.318 ( 0.000 -7.895 -0.000) 7.895 17.339 ( 0.000 -10.112 -0.000) 10.112 18.950 ( -0.000 14.847 0.000) 14.847 19.367 ( -0.000 10.762 0.000) 10.762 19.863 ( -0.000 4.240 0.000) 4.240 ======================= Grid point 148 (47/50) ======================= q-point: ( 0.36 0.64 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.010 ( 0.464 -0.464 -0.000) 0.656 2.328 ( -1.831 1.831 0.000) 2.590 2.330 ( -0.497 0.497 0.000) 0.703 2.420 ( 13.184 -13.184 -0.000) 18.646 2.696 ( 3.309 -3.309 -0.000) 4.680 2.702 ( 2.628 -2.628 -0.000) 3.717 2.796 ( -0.989 0.989 0.000) 1.398 2.801 ( 8.412 -8.412 -0.000) 11.897 3.370 ( 2.531 -2.531 -0.000) 3.579 3.378 ( -5.043 5.043 0.000) 7.133 3.518 ( -2.112 2.112 0.000) 2.987 3.618 ( 2.828 -2.828 -0.000) 3.999 3.684 ( 9.010 -9.010 -0.000) 12.742 4.127 ( 2.883 -2.883 -0.000) 4.077 4.142 ( -12.902 12.902 0.000) 18.246 4.269 ( -4.944 4.944 0.000) 6.991 4.510 ( -2.306 2.306 0.000) 3.261 4.544 ( 1.611 -1.611 -0.000) 2.279 4.616 ( 3.738 -3.738 -0.000) 5.287 4.947 ( -4.701 4.701 0.000) 6.648 5.389 ( -5.839 5.839 0.000) 8.258 5.492 ( 0.796 -0.796 -0.000) 1.126 5.641 ( 0.571 -0.571 -0.000) 0.808 5.643 ( -1.354 1.354 0.000) 1.914 5.715 ( 10.783 -10.783 -0.000) 15.249 6.281 ( 21.091 -21.091 -0.000) 29.828 6.305 ( 6.340 -6.340 -0.000) 8.967 6.313 ( -11.024 11.024 0.000) 15.590 6.370 ( 1.084 -1.084 -0.000) 1.533 6.628 ( -0.374 0.374 0.000) 0.529 6.878 ( 5.112 -5.112 -0.000) 7.229 7.192 ( -12.728 12.728 0.000) 18.000 7.453 ( -4.584 4.584 0.000) 6.483 7.751 ( -15.840 15.840 0.000) 22.401 7.825 ( -15.702 15.702 0.000) 22.206 8.592 ( 3.172 -3.172 -0.000) 4.485 8.986 ( -4.393 4.393 0.000) 6.212 9.485 ( 0.466 -0.466 -0.000) 0.659 9.791 ( 12.148 -12.148 -0.000) 17.180 9.833 ( -5.259 5.259 0.000) 7.438 9.922 ( 13.078 -13.078 -0.000) 18.495 10.000 ( -0.820 0.820 0.000) 1.160 10.790 ( 15.520 -15.520 -0.000) 21.948 11.739 ( -5.489 5.489 0.000) 7.762 12.153 ( -8.253 8.253 0.000) 11.671 12.419 ( 3.977 -3.977 -0.000) 5.625 15.086 ( 0.111 -0.111 -0.000) 0.157 15.114 ( 0.871 -0.871 -0.000) 1.231 16.906 ( 2.221 -2.221 -0.000) 3.141 17.091 ( -1.076 1.076 0.000) 1.522 17.336 ( 8.619 -8.619 -0.000) 12.189 19.102 ( -10.319 10.319 0.000) 14.593 19.493 ( -6.241 6.241 0.000) 8.826 19.932 ( -0.504 0.504 0.000) 0.712 ======================= Grid point 156 (48/50) ======================= q-point: (-0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.753 ( 0.000 -0.000 -20.068) 20.068 1.753 ( 0.000 -0.000 -20.068) 20.068 2.518 ( -0.000 0.000 5.379) 5.379 2.518 ( -0.000 0.000 5.379) 5.379 2.563 ( -0.000 0.000 0.062) 0.062 2.641 ( -0.000 0.000 1.776) 1.776 2.641 ( -0.000 0.000 1.776) 1.776 2.792 ( 0.000 -0.000 -1.812) 1.812 3.137 ( 0.000 -0.000 -25.103) 25.103 3.475 ( 0.000 -0.000 -6.834) 6.834 3.475 ( 0.000 -0.000 -6.834) 6.834 3.489 ( -0.000 0.000 1.461) 1.461 3.595 ( -0.000 0.000 14.033) 14.033 3.977 ( 0.000 -0.000 -6.265) 6.265 4.401 ( -0.000 0.000 1.922) 1.922 4.401 ( -0.000 0.000 1.922) 1.922 4.553 ( -0.000 0.000 2.878) 2.878 4.553 ( -0.000 0.000 2.878) 2.878 4.745 ( 0.000 -0.000 -0.814) 0.814 5.076 ( -0.000 0.000 1.414) 1.414 5.400 ( 0.000 -0.000 -1.547) 1.547 5.400 ( 0.000 -0.000 -1.547) 1.547 5.586 ( -0.000 0.000 3.759) 3.759 5.586 ( -0.000 0.000 3.759) 3.759 5.812 ( -0.000 0.000 10.576) 10.576 5.812 ( -0.000 0.000 10.576) 10.576 5.940 ( 0.000 -0.000 -15.202) 15.202 6.034 ( 0.000 -0.000 -16.928) 16.928 6.781 ( -0.000 0.000 12.209) 12.209 6.910 ( -0.000 0.000 8.683) 8.683 6.965 ( -0.000 0.000 18.119) 18.119 7.453 ( 0.000 -0.000 -8.922) 8.922 7.453 ( 0.000 -0.000 -8.922) 8.922 8.209 ( -0.000 0.000 0.958) 0.958 8.209 ( -0.000 0.000 0.958) 0.958 8.419 ( 0.000 -0.000 -2.449) 2.449 8.836 ( 0.000 -0.000 -19.287) 19.287 9.001 ( 0.000 -0.000 -29.683) 29.683 9.533 ( -0.000 0.000 0.955) 0.955 9.533 ( -0.000 0.000 0.955) 0.955 10.047 ( -0.000 0.000 12.784) 12.784 10.437 ( -0.000 0.000 28.280) 28.280 10.558 ( -0.000 0.000 3.312) 3.312 11.847 ( 0.000 -0.000 -2.630) 2.630 12.282 ( 0.000 -0.000 -4.729) 4.729 12.282 ( 0.000 -0.000 -4.729) 4.729 15.090 ( -0.000 0.000 0.529) 0.529 15.090 ( -0.000 0.000 0.529) 0.529 16.998 ( -0.000 0.000 12.738) 12.738 17.132 ( -0.000 0.000 1.582) 1.582 17.132 ( -0.000 0.000 1.582) 1.582 19.325 ( 0.000 -0.000 -0.256) 0.256 19.632 ( 0.000 -0.000 -0.657) 0.657 19.861 ( 0.000 -0.000 -8.949) 8.949 ======================= Grid point 179 (49/50) ======================= q-point: ( 0.43 0.57 -0.57) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 80 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.101 ( 0.000 -5.441 -0.000) 5.441 2.160 ( 0.000 -11.159 -0.000) 11.159 2.306 ( -0.000 5.533 0.000) 5.533 2.386 ( 0.000 -0.617 -0.000) 0.617 2.640 ( 0.000 -2.424 -0.000) 2.424 2.698 ( 0.000 -5.207 -0.000) 5.207 2.701 ( 0.000 -9.342 -0.000) 9.342 2.797 ( -0.000 1.446 0.000) 1.446 3.358 ( -0.000 1.260 0.000) 1.260 3.435 ( -0.000 3.064 0.000) 3.064 3.550 ( 0.000 -5.089 -0.000) 5.089 3.550 ( -0.000 0.744 0.000) 0.744 3.614 ( 0.000 -8.853 -0.000) 8.853 4.085 ( -0.000 0.553 0.000) 0.553 4.300 ( -0.000 10.401 0.000) 10.401 4.307 ( -0.000 6.303 0.000) 6.303 4.527 ( 0.000 -0.552 -0.000) 0.552 4.558 ( -0.000 8.439 0.000) 8.439 4.575 ( 0.000 -4.990 -0.000) 4.990 4.999 ( -0.000 5.349 0.000) 5.349 5.410 ( -0.000 10.098 0.000) 10.098 5.536 ( 0.000 -5.363 -0.000) 5.363 5.550 ( 0.000 -6.376 -0.000) 6.376 5.702 ( 0.000 -4.100 -0.000) 4.100 5.726 ( 0.000 -11.267 -0.000) 11.267 5.895 ( 0.000 -20.514 -0.000) 20.514 6.235 ( 0.000 -6.506 -0.000) 6.506 6.355 ( 0.000 -3.145 -0.000) 3.145 6.451 ( -0.000 10.427 0.000) 10.427 6.658 ( -0.000 0.703 0.000) 0.703 6.816 ( 0.000 -3.050 -0.000) 3.050 7.355 ( -0.000 16.394 0.000) 16.394 7.490 ( -0.000 5.850 0.000) 5.850 7.882 ( -0.000 24.609 0.000) 24.609 8.077 ( -0.000 10.909 0.000) 10.909 8.549 ( 0.000 -6.737 -0.000) 6.737 9.035 ( -0.000 5.382 0.000) 5.382 9.479 ( -0.000 1.472 0.000) 1.472 9.668 ( 0.000 -11.033 -0.000) 11.033 9.672 ( 0.000 -10.030 -0.000) 10.030 9.890 ( -0.000 5.500 0.000) 5.500 10.080 ( 0.000 -18.822 -0.000) 18.822 10.599 ( 0.000 -8.369 -0.000) 8.369 11.802 ( -0.000 6.403 0.000) 6.403 12.261 ( -0.000 7.010 0.000) 7.010 12.357 ( 0.000 -1.941 -0.000) 1.941 15.089 ( 0.000 -0.470 -0.000) 0.470 15.100 ( 0.000 -1.225 -0.000) 1.225 16.882 ( 0.000 -2.331 -0.000) 2.331 17.172 ( 0.000 -5.321 -0.000) 5.321 17.172 ( 0.000 -5.316 -0.000) 5.316 19.221 ( -0.000 9.655 0.000) 9.655 19.562 ( -0.000 6.959 0.000) 6.959 19.933 ( -0.000 2.316 0.000) 2.316 ======================= Grid point 211 (50/50) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 5.98e-04 5.98e-04 6.24e-05 6.24e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 Number of triplets: 30 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.033 ( -0.000 0.000 0.000) 0.000 2.033 ( -0.000 0.000 0.000) 0.000 2.381 ( 0.000 -0.000 0.000) 0.000 2.381 ( -0.000 0.000 0.000) 0.000 2.562 ( 0.000 -0.000 0.000) 0.000 2.640 ( 0.000 -0.000 0.000) 0.000 2.640 ( 0.000 -0.000 0.000) 0.000 2.794 ( 0.000 -0.000 0.000) 0.000 3.393 ( 0.000 -0.000 0.000) 0.000 3.449 ( 0.000 -0.000 0.000) 0.000 3.472 ( 0.000 -0.000 0.000) 0.000 3.557 ( -0.000 0.000 0.000) 0.000 3.557 ( -0.000 0.000 0.000) 0.000 4.086 ( -0.000 0.000 0.000) 0.000 4.377 ( 0.000 -0.000 0.000) 0.000 4.377 ( -0.000 0.000 0.000) 0.000 4.521 ( 0.000 0.000 0.000) 0.000 4.521 ( 0.000 -0.000 0.000) 0.000 4.753 ( 0.000 -0.000 0.000) 0.000 5.060 ( -0.000 0.000 0.000) 0.000 5.482 ( 0.000 -0.000 0.000) 0.000 5.482 ( 0.000 -0.000 0.000) 0.000 5.495 ( 0.000 -0.000 0.000) 0.000 5.495 ( -0.000 0.000 0.000) 0.000 5.677 ( 0.000 -0.000 0.000) 0.000 5.677 ( 0.000 -0.000 0.000) 0.000 6.163 ( 0.000 -0.000 0.000) 0.000 6.320 ( 0.000 -0.000 0.000) 0.000 6.591 ( 0.000 -0.000 0.000) 0.000 6.666 ( -0.000 0.000 0.000) 0.000 6.787 ( 0.000 0.000 0.000) 0.000 7.554 ( 0.000 -0.000 0.000) 0.000 7.554 ( 0.000 -0.000 0.000) 0.000 8.197 ( -0.000 0.000 0.000) 0.000 8.197 ( 0.000 -0.000 0.000) 0.000 8.456 ( 0.000 -0.000 0.000) 0.000 9.094 ( 0.000 -0.000 0.000) 0.000 9.504 ( 0.000 -0.000 0.000) 0.000 9.521 ( -0.000 0.000 0.000) 0.000 9.521 ( 0.000 -0.000 0.000) 0.000 9.863 ( 0.000 -0.000 0.000) 0.000 9.949 ( 0.000 -0.000 0.000) 0.000 10.519 ( -0.000 0.000 0.000) 0.000 11.877 ( 0.000 -0.000 0.000) 0.000 12.336 ( -0.000 0.000 0.000) 0.000 12.336 ( 0.000 0.000 0.000) 0.000 15.084 ( 0.000 -0.000 0.000) 0.000 15.084 ( 0.000 -0.000 0.000) 0.000 16.857 ( 0.000 -0.000 0.000) 0.000 17.114 ( 0.000 -0.000 0.000) 0.000 17.114 ( 0.000 -0.000 0.000) 0.000 19.328 ( -0.000 0.000 0.000) 0.000 19.640 ( -0.000 0.000 0.000) 0.000 19.958 ( 0.000 -0.000 0.000) 0.000 =================== 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 3/21168 10.0 1720.493 1720.493 1576.501 0.000 -0.000 -0.000 3/21168 20.0 374.040 374.040 326.990 0.000 -0.000 -0.000 3/21168 30.0 111.742 111.742 106.612 0.000 -0.000 -0.000 3/21168 40.0 49.665 49.665 50.263 0.000 -0.000 -0.000 3/21168 50.0 28.795 28.795 30.009 0.000 -0.000 -0.000 3/21168 60.0 19.621 19.621 20.642 0.000 -0.000 -0.000 3/21168 70.0 14.763 14.763 15.526 0.000 -0.000 -0.000 3/21168 80.0 11.834 11.834 12.396 0.000 -0.000 -0.000 3/21168 90.0 9.896 9.896 10.317 0.000 -0.000 -0.000 3/21168 100.0 8.524 8.524 8.847 0.000 -0.000 -0.000 3/21168 110.0 7.503 7.503 7.758 0.000 -0.000 -0.000 3/21168 120.0 6.712 6.712 6.920 0.000 -0.000 -0.000 3/21168 130.0 6.080 6.080 6.255 0.000 -0.000 -0.000 3/21168 140.0 5.563 5.563 5.715 0.000 -0.000 -0.000 3/21168 150.0 5.132 5.132 5.266 0.000 -0.000 -0.000 3/21168 160.0 4.767 4.767 4.888 0.000 -0.000 -0.000 3/21168 170.0 4.452 4.452 4.564 0.000 -0.000 -0.000 3/21168 180.0 4.179 4.179 4.283 0.000 -0.000 -0.000 3/21168 190.0 3.939 3.939 4.037 0.000 -0.000 -0.000 3/21168 200.0 3.726 3.726 3.819 0.000 -0.000 -0.000 3/21168 210.0 3.536 3.536 3.625 0.000 -0.000 -0.000 3/21168 220.0 3.365 3.365 3.451 0.000 -0.000 -0.000 3/21168 230.0 3.210 3.210 3.294 0.000 -0.000 -0.000 3/21168 240.0 3.070 3.070 3.152 0.000 -0.000 -0.000 3/21168 250.0 2.942 2.942 3.021 0.000 -0.000 -0.000 3/21168 260.0 2.824 2.824 2.902 0.000 -0.000 -0.000 3/21168 270.0 2.716 2.716 2.792 0.000 -0.000 -0.000 3/21168 280.0 2.616 2.616 2.691 0.000 -0.000 -0.000 3/21168 290.0 2.523 2.523 2.596 0.000 -0.000 -0.000 3/21168 300.0 2.437 2.437 2.509 0.000 -0.000 -0.000 3/21168 310.0 2.356 2.356 2.427 0.000 -0.000 -0.000 3/21168 320.0 2.281 2.281 2.351 0.000 -0.000 -0.000 3/21168 330.0 2.210 2.210 2.279 0.000 -0.000 -0.000 3/21168 340.0 2.144 2.144 2.212 0.000 -0.000 -0.000 3/21168 350.0 2.082 2.082 2.149 0.000 -0.000 -0.000 3/21168 360.0 2.023 2.023 2.089 0.000 -0.000 -0.000 3/21168 370.0 1.968 1.968 2.032 0.000 -0.000 -0.000 3/21168 380.0 1.916 1.916 1.979 0.000 -0.000 -0.000 3/21168 390.0 1.866 1.866 1.928 0.000 -0.000 -0.000 3/21168 400.0 1.819 1.819 1.880 0.000 -0.000 -0.000 3/21168 410.0 1.774 1.774 1.835 0.000 -0.000 -0.000 3/21168 420.0 1.732 1.732 1.791 0.000 -0.000 -0.000 3/21168 430.0 1.691 1.691 1.750 0.000 -0.000 -0.000 3/21168 440.0 1.652 1.652 1.710 0.000 -0.000 -0.000 3/21168 450.0 1.615 1.615 1.672 0.000 -0.000 -0.000 3/21168 460.0 1.580 1.580 1.636 0.000 -0.000 -0.000 3/21168 470.0 1.546 1.546 1.601 0.000 -0.000 -0.000 3/21168 480.0 1.514 1.514 1.568 0.000 -0.000 -0.000 3/21168 490.0 1.483 1.483 1.536 0.000 -0.000 -0.000 3/21168 500.0 1.453 1.453 1.506 0.000 -0.000 -0.000 3/21168 510.0 1.424 1.424 1.477 0.000 -0.000 -0.000 3/21168 520.0 1.397 1.397 1.448 0.000 -0.000 -0.000 3/21168 530.0 1.371 1.371 1.421 0.000 -0.000 -0.000 3/21168 540.0 1.345 1.345 1.395 0.000 -0.000 -0.000 3/21168 550.0 1.321 1.321 1.370 0.000 -0.000 -0.000 3/21168 560.0 1.297 1.297 1.346 0.000 -0.000 -0.000 3/21168 570.0 1.274 1.274 1.322 0.000 -0.000 -0.000 3/21168 580.0 1.252 1.252 1.299 0.000 -0.000 -0.000 3/21168 590.0 1.231 1.231 1.278 0.000 -0.000 -0.000 3/21168 600.0 1.210 1.210 1.256 0.000 -0.000 -0.000 3/21168 610.0 1.190 1.190 1.236 0.000 -0.000 -0.000 3/21168 620.0 1.171 1.171 1.216 0.000 -0.000 -0.000 3/21168 630.0 1.153 1.153 1.197 0.000 -0.000 -0.000 3/21168 640.0 1.135 1.135 1.178 0.000 -0.000 -0.000 3/21168 650.0 1.117 1.117 1.160 0.000 -0.000 -0.000 3/21168 660.0 1.100 1.100 1.143 0.000 -0.000 -0.000 3/21168 670.0 1.084 1.084 1.126 0.000 -0.000 -0.000 3/21168 680.0 1.068 1.068 1.109 0.000 -0.000 -0.000 3/21168 690.0 1.052 1.052 1.093 0.000 -0.000 -0.000 3/21168 700.0 1.037 1.037 1.078 0.000 -0.000 -0.000 3/21168 710.0 1.023 1.023 1.063 0.000 -0.000 -0.000 3/21168 720.0 1.009 1.009 1.048 0.000 -0.000 -0.000 3/21168 730.0 0.995 0.995 1.034 0.000 -0.000 -0.000 3/21168 740.0 0.981 0.981 1.020 0.000 -0.000 -0.000 3/21168 750.0 0.968 0.968 1.006 0.000 -0.000 -0.000 3/21168 760.0 0.955 0.955 0.993 0.000 -0.000 -0.000 3/21168 770.0 0.943 0.943 0.980 0.000 -0.000 -0.000 3/21168 780.0 0.931 0.931 0.968 0.000 -0.000 -0.000 3/21168 790.0 0.919 0.919 0.956 0.000 -0.000 -0.000 3/21168 800.0 0.908 0.908 0.944 0.000 -0.000 -0.000 3/21168 810.0 0.896 0.896 0.932 0.000 -0.000 -0.000 3/21168 820.0 0.886 0.886 0.921 0.000 -0.000 -0.000 3/21168 830.0 0.875 0.875 0.910 0.000 -0.000 -0.000 3/21168 840.0 0.864 0.864 0.899 0.000 -0.000 -0.000 3/21168 850.0 0.854 0.854 0.889 0.000 -0.000 -0.000 3/21168 860.0 0.844 0.844 0.878 0.000 -0.000 -0.000 3/21168 870.0 0.835 0.835 0.868 0.000 -0.000 -0.000 3/21168 880.0 0.825 0.825 0.859 0.000 -0.000 -0.000 3/21168 890.0 0.816 0.816 0.849 0.000 -0.000 -0.000 3/21168 900.0 0.807 0.807 0.840 0.000 -0.000 -0.000 3/21168 910.0 0.798 0.798 0.830 0.000 -0.000 -0.000 3/21168 920.0 0.789 0.789 0.821 0.000 -0.000 -0.000 3/21168 930.0 0.781 0.781 0.813 0.000 -0.000 -0.000 3/21168 940.0 0.773 0.773 0.804 0.000 -0.000 -0.000 3/21168 950.0 0.764 0.764 0.796 0.000 -0.000 -0.000 3/21168 960.0 0.756 0.756 0.787 0.000 -0.000 -0.000 3/21168 970.0 0.749 0.749 0.779 0.000 -0.000 -0.000 3/21168 980.0 0.741 0.741 0.771 0.000 -0.000 -0.000 3/21168 990.0 0.734 0.734 0.764 0.000 -0.000 -0.000 3/21168 1000.0 0.726 0.726 0.756 0.000 -0.000 -0.000 3/21168 Thermal conductivity related properties were written into "kappa-m1756.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-07 21:43:05]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|