----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:58:04]------------------------- 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: [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.143280499999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.858131599999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.212741210000001 Atomic positions (fractional): *1 Cl 0.92652547455182 0.45740154337116 0.33782598633541 35.453 2 Cl 0.57347452544818 0.54259845662884 0.83782598633541 35.453 3 Cl 0.07347452544818 0.95740154337116 0.66217401366459 35.453 4 Cl 0.42652547455182 0.04259845662884 0.16217401366459 35.453 5 Cl 0.07347452544818 0.54259845662884 0.66217401366459 35.453 6 Cl 0.42652547455182 0.45740154337116 0.16217401366459 35.453 7 Cl 0.92652547455182 0.04259845662884 0.33782598633541 35.453 8 Cl 0.57347452544818 0.95740154337116 0.83782598633541 35.453 *9 Cl 0.17694329330960 0.25000000000000 0.37826018500988 35.453 10 Cl 0.32305670669040 0.75000000000000 0.87826018500988 35.453 11 Cl 0.82305670669040 0.75000000000000 0.62173981499012 35.453 12 Cl 0.67694329330960 0.25000000000000 0.12173981499012 35.453 *13 Cl 0.98965730665541 0.75000000000000 0.08963774623802 35.453 14 Cl 0.51034269334459 0.25000000000000 0.58963774623802 35.453 15 Cl 0.01034269334459 0.25000000000000 0.91036225376198 35.453 16 Cl 0.48965730665541 0.75000000000000 0.41036225376198 35.453 *17 Cl 0.80072175108302 0.25000000000000 0.65622750521714 35.453 18 Cl 0.69927824891698 0.75000000000000 0.15622750521714 35.453 19 Cl 0.19927824891698 0.75000000000000 0.34377249478286 35.453 20 Cl 0.30072175108302 0.25000000000000 0.84377249478286 35.453 *21 Rb 0.67165616064726 0.00508954638294 0.44455826378257 85.468 22 Rb 0.82834383935274 0.99491045361706 0.94455826378257 85.468 23 Rb 0.32834383935274 0.50508954638294 0.55544173621743 85.468 24 Rb 0.17165616064726 0.49491045361706 0.05544173621743 85.468 25 Rb 0.82834383935274 0.50508954638294 0.94455826378257 85.468 26 Rb 0.67165616064726 0.49491045361706 0.44455826378257 85.468 27 Rb 0.17165616064726 0.00508954638294 0.05544173621743 85.468 28 Rb 0.32834383935274 0.99491045361706 0.55544173621743 85.468 *29 Pr 0.50525806031865 0.25000000000000 0.92739087242674 140.908 30 Pr 0.99474193968135 0.75000000000000 0.42739087242674 140.908 31 Pr 0.49474193968135 0.75000000000000 0.07260912757326 140.908 32 Pr 0.00525806031865 0.25000000000000 0.57260912757326 140.908 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.143280499999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.858131599999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.212741210000001 Atomic positions (fractional): *1 Cl 0.92652547455182 0.45740154337116 0.33782598633541 35.453 > 1 2 Cl 0.57347452544818 0.54259845662884 0.83782598633541 35.453 > 2 3 Cl 0.07347452544818 0.95740154337116 0.66217401366459 35.453 > 3 4 Cl 0.42652547455182 0.04259845662884 0.16217401366459 35.453 > 4 5 Cl 0.07347452544818 0.54259845662884 0.66217401366459 35.453 > 5 6 Cl 0.42652547455182 0.45740154337116 0.16217401366459 35.453 > 6 7 Cl 0.92652547455182 0.04259845662884 0.33782598633541 35.453 > 7 8 Cl 0.57347452544818 0.95740154337116 0.83782598633541 35.453 > 8 *9 Cl 0.17694329330960 0.25000000000000 0.37826018500988 35.453 > 9 10 Cl 0.32305670669040 0.75000000000000 0.87826018500988 35.453 > 10 11 Cl 0.82305670669040 0.75000000000000 0.62173981499012 35.453 > 11 12 Cl 0.67694329330960 0.25000000000000 0.12173981499012 35.453 > 12 *13 Cl 0.98965730665541 0.75000000000000 0.08963774623802 35.453 > 13 14 Cl 0.51034269334459 0.25000000000000 0.58963774623802 35.453 > 14 15 Cl 0.01034269334459 0.25000000000000 0.91036225376198 35.453 > 15 16 Cl 0.48965730665541 0.75000000000000 0.41036225376198 35.453 > 16 *17 Cl 0.80072175108302 0.25000000000000 0.65622750521714 35.453 > 17 18 Cl 0.69927824891698 0.75000000000000 0.15622750521714 35.453 > 18 19 Cl 0.19927824891698 0.75000000000000 0.34377249478286 35.453 > 19 20 Cl 0.30072175108302 0.25000000000000 0.84377249478286 35.453 > 20 *21 Rb 0.67165616064726 0.00508954638294 0.44455826378257 85.468 > 21 22 Rb 0.82834383935274 0.99491045361706 0.94455826378257 85.468 > 22 23 Rb 0.32834383935274 0.50508954638294 0.55544173621743 85.468 > 23 24 Rb 0.17165616064726 0.49491045361706 0.05544173621743 85.468 > 24 25 Rb 0.82834383935274 0.50508954638294 0.94455826378257 85.468 > 25 26 Rb 0.67165616064726 0.49491045361706 0.44455826378257 85.468 > 26 27 Rb 0.17165616064726 0.00508954638294 0.05544173621743 85.468 > 27 28 Rb 0.32834383935274 0.99491045361706 0.55544173621743 85.468 > 28 *29 Pr 0.50525806031865 0.25000000000000 0.92739087242674 140.908 > 29 30 Pr 0.99474193968135 0.75000000000000 0.42739087242674 140.908 > 30 31 Pr 0.49474193968135 0.75000000000000 0.07260912757326 140.908 > 31 32 Pr 0.00525806031865 0.25000000000000 0.57260912757326 140.908 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.143280499999999 0.000000000000000 0.000000000000000 b 0.000000000000000 17.716263199999997 0.000000000000000 c 0.000000000000000 0.000000000000000 16.425482420000002 Atomic positions (fractional): *1 Cl 0.92652547455182 0.22870077168558 0.16891299316771 35.453 > 1 2 Cl 0.92652547455182 0.72870077168558 0.16891299316771 35.453 > 1 3 Cl 0.92652547455182 0.22870077168558 0.66891299316771 35.453 > 1 4 Cl 0.92652547455182 0.72870077168558 0.66891299316771 35.453 > 1 5 Cl 0.57347452544818 0.27129922831442 0.41891299316771 35.453 > 2 6 Cl 0.57347452544818 0.77129922831442 0.41891299316771 35.453 > 2 7 Cl 0.57347452544818 0.27129922831442 0.91891299316771 35.453 > 2 8 Cl 0.57347452544818 0.77129922831442 0.91891299316771 35.453 > 2 9 Cl 0.07347452544818 0.47870077168558 0.33108700683229 35.453 > 3 10 Cl 0.07347452544818 0.97870077168558 0.33108700683229 35.453 > 3 11 Cl 0.07347452544818 0.47870077168558 0.83108700683229 35.453 > 3 12 Cl 0.07347452544818 0.97870077168558 0.83108700683229 35.453 > 3 13 Cl 0.42652547455182 0.02129922831442 0.08108700683229 35.453 > 4 14 Cl 0.42652547455182 0.52129922831442 0.08108700683229 35.453 > 4 15 Cl 0.42652547455182 0.02129922831442 0.58108700683229 35.453 > 4 16 Cl 0.42652547455182 0.52129922831442 0.58108700683229 35.453 > 4 17 Cl 0.07347452544818 0.27129922831442 0.33108700683229 35.453 > 5 18 Cl 0.07347452544818 0.77129922831442 0.33108700683229 35.453 > 5 19 Cl 0.07347452544818 0.27129922831442 0.83108700683229 35.453 > 5 20 Cl 0.07347452544818 0.77129922831442 0.83108700683229 35.453 > 5 21 Cl 0.42652547455182 0.22870077168558 0.08108700683229 35.453 > 6 22 Cl 0.42652547455182 0.72870077168558 0.08108700683229 35.453 > 6 23 Cl 0.42652547455182 0.22870077168558 0.58108700683229 35.453 > 6 24 Cl 0.42652547455182 0.72870077168558 0.58108700683229 35.453 > 6 25 Cl 0.92652547455182 0.02129922831442 0.16891299316771 35.453 > 7 26 Cl 0.92652547455182 0.52129922831442 0.16891299316771 35.453 > 7 27 Cl 0.92652547455182 0.02129922831442 0.66891299316771 35.453 > 7 28 Cl 0.92652547455182 0.52129922831442 0.66891299316771 35.453 > 7 29 Cl 0.57347452544818 0.47870077168558 0.41891299316771 35.453 > 8 30 Cl 0.57347452544818 0.97870077168558 0.41891299316771 35.453 > 8 31 Cl 0.57347452544818 0.47870077168558 0.91891299316771 35.453 > 8 32 Cl 0.57347452544818 0.97870077168558 0.91891299316771 35.453 > 8 *33 Cl 0.17694329330960 0.12500000000000 0.18913009250494 35.453 > 9 34 Cl 0.17694329330960 0.62500000000000 0.18913009250494 35.453 > 9 35 Cl 0.17694329330960 0.12500000000000 0.68913009250494 35.453 > 9 36 Cl 0.17694329330960 0.62500000000000 0.68913009250494 35.453 > 9 37 Cl 0.32305670669040 0.37500000000000 0.43913009250494 35.453 > 10 38 Cl 0.32305670669040 0.87500000000000 0.43913009250494 35.453 > 10 39 Cl 0.32305670669040 0.37500000000000 0.93913009250494 35.453 > 10 40 Cl 0.32305670669040 0.87500000000000 0.93913009250494 35.453 > 10 41 Cl 0.82305670669040 0.37500000000000 0.31086990749506 35.453 > 11 42 Cl 0.82305670669040 0.87500000000000 0.31086990749506 35.453 > 11 43 Cl 0.82305670669040 0.37500000000000 0.81086990749506 35.453 > 11 44 Cl 0.82305670669040 0.87500000000000 0.81086990749506 35.453 > 11 45 Cl 0.67694329330960 0.12500000000000 0.06086990749506 35.453 > 12 46 Cl 0.67694329330960 0.62500000000000 0.06086990749506 35.453 > 12 47 Cl 0.67694329330960 0.12500000000000 0.56086990749506 35.453 > 12 48 Cl 0.67694329330960 0.62500000000000 0.56086990749506 35.453 > 12 *49 Cl 0.98965730665541 0.37500000000000 0.04481887311901 35.453 > 13 50 Cl 0.98965730665541 0.87500000000000 0.04481887311901 35.453 > 13 51 Cl 0.98965730665541 0.37500000000000 0.54481887311901 35.453 > 13 52 Cl 0.98965730665541 0.87500000000000 0.54481887311901 35.453 > 13 53 Cl 0.51034269334459 0.12500000000000 0.29481887311901 35.453 > 14 54 Cl 0.51034269334459 0.62500000000000 0.29481887311901 35.453 > 14 55 Cl 0.51034269334459 0.12500000000000 0.79481887311901 35.453 > 14 56 Cl 0.51034269334459 0.62500000000000 0.79481887311901 35.453 > 14 57 Cl 0.01034269334459 0.12500000000000 0.45518112688099 35.453 > 15 58 Cl 0.01034269334459 0.62500000000000 0.45518112688099 35.453 > 15 59 Cl 0.01034269334459 0.12500000000000 0.95518112688099 35.453 > 15 60 Cl 0.01034269334459 0.62500000000000 0.95518112688099 35.453 > 15 61 Cl 0.48965730665541 0.37500000000000 0.20518112688099 35.453 > 16 62 Cl 0.48965730665541 0.87500000000000 0.20518112688099 35.453 > 16 63 Cl 0.48965730665541 0.37500000000000 0.70518112688099 35.453 > 16 64 Cl 0.48965730665541 0.87500000000000 0.70518112688099 35.453 > 16 *65 Cl 0.80072175108302 0.12500000000000 0.32811375260857 35.453 > 17 66 Cl 0.80072175108302 0.62500000000000 0.32811375260857 35.453 > 17 67 Cl 0.80072175108302 0.12500000000000 0.82811375260857 35.453 > 17 68 Cl 0.80072175108302 0.62500000000000 0.82811375260857 35.453 > 17 69 Cl 0.69927824891698 0.37500000000000 0.07811375260857 35.453 > 18 70 Cl 0.69927824891698 0.87500000000000 0.07811375260857 35.453 > 18 71 Cl 0.69927824891698 0.37500000000000 0.57811375260857 35.453 > 18 72 Cl 0.69927824891698 0.87500000000000 0.57811375260857 35.453 > 18 73 Cl 0.19927824891698 0.37500000000000 0.17188624739143 35.453 > 19 74 Cl 0.19927824891698 0.87500000000000 0.17188624739143 35.453 > 19 75 Cl 0.19927824891698 0.37500000000000 0.67188624739143 35.453 > 19 76 Cl 0.19927824891698 0.87500000000000 0.67188624739143 35.453 > 19 77 Cl 0.30072175108302 0.12500000000000 0.42188624739143 35.453 > 20 78 Cl 0.30072175108302 0.62500000000000 0.42188624739143 35.453 > 20 79 Cl 0.30072175108302 0.12500000000000 0.92188624739143 35.453 > 20 80 Cl 0.30072175108302 0.62500000000000 0.92188624739143 35.453 > 20 *81 Rb 0.67165616064726 0.00254477319147 0.22227913189129 85.468 > 21 82 Rb 0.67165616064726 0.50254477319147 0.22227913189129 85.468 > 21 83 Rb 0.67165616064726 0.00254477319147 0.72227913189129 85.468 > 21 84 Rb 0.67165616064726 0.50254477319147 0.72227913189129 85.468 > 21 85 Rb 0.82834383935274 0.49745522680853 0.47227913189129 85.468 > 22 86 Rb 0.82834383935274 0.99745522680853 0.47227913189129 85.468 > 22 87 Rb 0.82834383935274 0.49745522680853 0.97227913189129 85.468 > 22 88 Rb 0.82834383935274 0.99745522680853 0.97227913189129 85.468 > 22 89 Rb 0.32834383935274 0.25254477319147 0.27772086810871 85.468 > 23 90 Rb 0.32834383935274 0.75254477319147 0.27772086810871 85.468 > 23 91 Rb 0.32834383935274 0.25254477319147 0.77772086810871 85.468 > 23 92 Rb 0.32834383935274 0.75254477319147 0.77772086810871 85.468 > 23 93 Rb 0.17165616064726 0.24745522680853 0.02772086810872 85.468 > 24 94 Rb 0.17165616064726 0.74745522680853 0.02772086810872 85.468 > 24 95 Rb 0.17165616064726 0.24745522680853 0.52772086810871 85.468 > 24 96 Rb 0.17165616064726 0.74745522680853 0.52772086810871 85.468 > 24 97 Rb 0.82834383935274 0.25254477319147 0.47227913189129 85.468 > 25 98 Rb 0.82834383935274 0.75254477319147 0.47227913189129 85.468 > 25 99 Rb 0.82834383935274 0.25254477319147 0.97227913189129 85.468 > 25 100 Rb 0.82834383935274 0.75254477319147 0.97227913189129 85.468 > 25 101 Rb 0.67165616064726 0.24745522680853 0.22227913189129 85.468 > 26 102 Rb 0.67165616064726 0.74745522680853 0.22227913189129 85.468 > 26 103 Rb 0.67165616064726 0.24745522680853 0.72227913189129 85.468 > 26 104 Rb 0.67165616064726 0.74745522680853 0.72227913189129 85.468 > 26 105 Rb 0.17165616064726 0.00254477319147 0.02772086810872 85.468 > 27 106 Rb 0.17165616064726 0.50254477319147 0.02772086810872 85.468 > 27 107 Rb 0.17165616064726 0.00254477319147 0.52772086810871 85.468 > 27 108 Rb 0.17165616064726 0.50254477319147 0.52772086810871 85.468 > 27 109 Rb 0.32834383935274 0.49745522680853 0.27772086810871 85.468 > 28 110 Rb 0.32834383935274 0.99745522680853 0.27772086810871 85.468 > 28 111 Rb 0.32834383935274 0.49745522680853 0.77772086810871 85.468 > 28 112 Rb 0.32834383935274 0.99745522680853 0.77772086810871 85.468 > 28 *113 Pr 0.50525806031865 0.12500000000000 0.46369543621337 140.908 > 29 114 Pr 0.50525806031865 0.62500000000000 0.46369543621337 140.908 > 29 115 Pr 0.50525806031865 0.12500000000000 0.96369543621337 140.908 > 29 116 Pr 0.50525806031865 0.62500000000000 0.96369543621337 140.908 > 29 117 Pr 0.99474193968135 0.37500000000000 0.21369543621337 140.908 > 30 118 Pr 0.99474193968135 0.87500000000000 0.21369543621337 140.908 > 30 119 Pr 0.99474193968135 0.37500000000000 0.71369543621337 140.908 > 30 120 Pr 0.99474193968135 0.87500000000000 0.71369543621337 140.908 > 30 121 Pr 0.49474193968135 0.37500000000000 0.03630456378663 140.908 > 31 122 Pr 0.49474193968135 0.87500000000000 0.03630456378663 140.908 > 31 123 Pr 0.49474193968135 0.37500000000000 0.53630456378663 140.908 > 31 124 Pr 0.49474193968135 0.87500000000000 0.53630456378663 140.908 > 31 125 Pr 0.00525806031865 0.12500000000000 0.28630456378663 140.908 > 32 126 Pr 0.00525806031865 0.62500000000000 0.28630456378663 140.908 > 32 127 Pr 0.00525806031865 0.12500000000000 0.78630456378663 140.908 > 32 128 Pr 0.00525806031865 0.62500000000000 0.78630456378663 140.908 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9231891 0.0000000 0.0000000 0.0000000 3.0618382 0.0000000 0.0000000 0.0000000 2.9379443 -------------------------- Born effective charges -------------------------- 1 Cl -0.8791259 -0.0272855 -0.2172072 -0.0173555 -1.7855736 0.2652010 -0.2245789 0.2153571 -1.0102235 2 Cl -0.8791259 -0.0272855 0.2172072 -0.0173555 -1.7855736 -0.2652010 0.2245789 -0.2153571 -1.0102235 3 Cl -0.8791259 0.0272855 -0.2172072 0.0173555 -1.7855736 -0.2652010 -0.2245789 -0.2153571 -1.0102235 4 Cl -0.8791259 0.0272855 0.2172072 0.0173555 -1.7855736 0.2652010 0.2245789 0.2153571 -1.0102235 5 Cl -0.8791259 -0.0272855 -0.2172072 -0.0173555 -1.7855736 0.2652010 -0.2245789 0.2153571 -1.0102235 6 Cl -0.8791259 -0.0272855 0.2172072 -0.0173555 -1.7855736 -0.2652010 0.2245789 -0.2153571 -1.0102235 7 Cl -0.8791259 0.0272855 -0.2172072 0.0173555 -1.7855736 -0.2652010 -0.2245789 -0.2153571 -1.0102235 8 Cl -0.8791259 0.0272855 0.2172072 0.0173555 -1.7855736 0.2652010 0.2245789 0.2153571 -1.0102235 9 Cl -1.4715648 0.0000000 0.4475075 0.0000000 -0.9764584 0.0000000 0.4005465 0.0000000 -1.1838517 10 Cl -1.4715648 0.0000000 -0.4475075 0.0000000 -0.9764584 0.0000000 -0.4005465 0.0000000 -1.1838517 11 Cl -1.4715648 0.0000000 0.4475075 0.0000000 -0.9764584 0.0000000 0.4005465 0.0000000 -1.1838517 12 Cl -1.4715648 0.0000000 -0.4475075 0.0000000 -0.9764584 0.0000000 -0.4005465 0.0000000 -1.1838517 13 Cl -0.9451016 0.0000000 -0.1001693 0.0000000 -0.9690954 0.0000000 -0.0744931 0.0000000 -1.6848721 14 Cl -0.9451016 0.0000000 0.1001693 0.0000000 -0.9690954 0.0000000 0.0744931 0.0000000 -1.6848721 15 Cl -0.9451016 0.0000000 -0.1001693 0.0000000 -0.9690954 0.0000000 -0.0744931 0.0000000 -1.6848721 16 Cl -0.9451016 0.0000000 0.1001693 0.0000000 -0.9690954 0.0000000 0.0744931 0.0000000 -1.6848721 17 Cl -1.7295953 0.0000000 0.1830727 0.0000000 -0.9703724 0.0000000 0.2657963 0.0000000 -0.9629590 18 Cl -1.7295953 0.0000000 -0.1830727 0.0000000 -0.9703724 0.0000000 -0.2657963 0.0000000 -0.9629590 19 Cl -1.7295953 0.0000000 0.1830727 0.0000000 -0.9703724 0.0000000 0.2657963 0.0000000 -0.9629590 20 Cl -1.7295953 0.0000000 -0.1830727 0.0000000 -0.9703724 0.0000000 -0.2657963 0.0000000 -0.9629590 21 Rb 1.2995797 0.0270374 0.0904061 -0.0014588 1.2230966 0.0692589 0.0154033 0.1385370 1.2614658 22 Rb 1.2995797 0.0270374 -0.0904061 -0.0014588 1.2230966 -0.0692589 -0.0154033 -0.1385370 1.2614658 23 Rb 1.2995797 -0.0270374 0.0904061 0.0014588 1.2230966 -0.0692589 0.0154033 -0.1385370 1.2614658 24 Rb 1.2995797 -0.0270374 -0.0904061 0.0014588 1.2230966 0.0692589 -0.0154033 0.1385370 1.2614658 25 Rb 1.2995797 -0.0270374 -0.0904061 0.0014588 1.2230966 0.0692589 -0.0154033 0.1385370 1.2614658 26 Rb 1.2995797 -0.0270374 0.0904061 0.0014588 1.2230966 -0.0692589 0.0154033 -0.1385370 1.2614658 27 Rb 1.2995797 0.0270374 -0.0904061 -0.0014588 1.2230966 -0.0692589 -0.0154033 -0.1385370 1.2614658 28 Rb 1.2995797 0.0270374 0.0904061 -0.0014588 1.2230966 0.0692589 0.0154033 0.1385370 1.2614658 29 Pr 3.3053541 0.0000000 0.2587182 0.0000000 4.0408802 0.0000000 0.3137812 0.0000000 3.3291982 30 Pr 3.3053541 0.0000000 -0.2587182 0.0000000 4.0408802 0.0000000 -0.3137812 0.0000000 3.3291982 31 Pr 3.3053541 0.0000000 0.2587182 0.0000000 4.0408802 0.0000000 0.3137812 0.0000000 3.3291982 32 Pr 3.3053541 0.0000000 -0.2587182 0.0000000 4.0408802 0.0000000 -0.3137812 0.0000000 3.3291982 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2456 Number of blocks in projector: 2456 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 239 eigenvectors found. (2) Block: 576 / 576 (2) 66 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 328 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 328 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 328 Use standard eigh solver. Tree of FC basis block matrices: - (2456, 2418), data: False |-- (328, 322), data: True |-- (328, 322), data: True |-- (328, 322), data: True |-- (448, 444), data: True |-- (448, 444), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 21), data: (576, 33) @ (33, 21) |-- (76, 66), data: True |-- (250, 239), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 0.762 Solver_block: 200 / 480 - Time: 0.693 Solver_block: 300 / 480 - Time: 0.686 Solver_block: 400 / 480 - Time: 0.685 Solver_block: 480 / 480 - Time: 0.573 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.500 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zx) 0.00000000 (zx) Permutation basis: 384/384 Permutation basis: 18816/18816 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2456 Number of blocks in projector: 2456 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 238 eigenvectors found. (2) Block: 500 / 576 (2) 239 eigenvectors found. (2) Block: 576 / 576 (2) 66 eigenvectors found. (2) Complementary block size: 33 (2) Compute compressed projector. (2) Use standard solver. (2) 21 eigenvectors found. (1) 564 eigenvectors found. (1) Complementary block size: 12 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 448 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 328 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 328 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 328 Use standard eigh solver. Tree of FC basis block matrices: - (2456, 2418), data: False |-- (328, 322), data: True |-- (328, 322), data: True |-- (328, 322), data: True |-- (448, 444), data: True |-- (448, 444), data: True |-- (576, 564), data: False |-- (576, 564), data: False |-- (576, 21), data: (576, 33) @ (33, 21) |-- (76, 66), data: True |-- (250, 239), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zx) 0.00000000 (zx) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:58:31]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:58:31]------------------------- 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): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.143280499999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.858131599999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.212741210000001 Atomic positions (fractional): 1 Cl 0.92652547455182 0.45740154337116 0.33782598633541 35.453 2 Cl 0.57347452544818 0.54259845662884 0.83782598633541 35.453 3 Cl 0.07347452544818 0.95740154337116 0.66217401366459 35.453 4 Cl 0.42652547455182 0.04259845662884 0.16217401366459 35.453 5 Cl 0.07347452544818 0.54259845662884 0.66217401366459 35.453 6 Cl 0.42652547455182 0.45740154337116 0.16217401366459 35.453 7 Cl 0.92652547455182 0.04259845662884 0.33782598633541 35.453 8 Cl 0.57347452544818 0.95740154337116 0.83782598633541 35.453 9 Cl 0.17694329330960 0.25000000000000 0.37826018500988 35.453 10 Cl 0.32305670669040 0.75000000000000 0.87826018500988 35.453 11 Cl 0.82305670669040 0.75000000000000 0.62173981499012 35.453 12 Cl 0.67694329330960 0.25000000000000 0.12173981499012 35.453 13 Cl 0.98965730665541 0.75000000000000 0.08963774623802 35.453 14 Cl 0.51034269334459 0.25000000000000 0.58963774623802 35.453 15 Cl 0.01034269334459 0.25000000000000 0.91036225376198 35.453 16 Cl 0.48965730665541 0.75000000000000 0.41036225376198 35.453 17 Cl 0.80072175108302 0.25000000000000 0.65622750521714 35.453 18 Cl 0.69927824891698 0.75000000000000 0.15622750521714 35.453 19 Cl 0.19927824891698 0.75000000000000 0.34377249478286 35.453 20 Cl 0.30072175108302 0.25000000000000 0.84377249478286 35.453 21 Rb 0.67165616064726 0.00508954638294 0.44455826378257 85.468 22 Rb 0.82834383935274 0.99491045361706 0.94455826378257 85.468 23 Rb 0.32834383935274 0.50508954638294 0.55544173621743 85.468 24 Rb 0.17165616064726 0.49491045361706 0.05544173621743 85.468 25 Rb 0.82834383935274 0.50508954638294 0.94455826378257 85.468 26 Rb 0.67165616064726 0.49491045361706 0.44455826378257 85.468 27 Rb 0.17165616064726 0.00508954638294 0.05544173621743 85.468 28 Rb 0.32834383935274 0.99491045361706 0.55544173621743 85.468 29 Pr 0.50525806031865 0.25000000000000 0.92739087242674 140.908 30 Pr 0.99474193968135 0.75000000000000 0.42739087242674 140.908 31 Pr 0.49474193968135 0.75000000000000 0.07260912757326 140.908 32 Pr 0.00525806031865 0.25000000000000 0.57260912757326 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.143280499999999 0.000000000000000 0.000000000000000 b 0.000000000000000 17.716263199999997 0.000000000000000 c 0.000000000000000 0.000000000000000 16.425482420000002 Atomic positions (fractional): 1 Cl 0.92652547455182 0.22870077168558 0.16891299316771 35.453 > 1 2 Cl 0.92652547455182 0.72870077168558 0.16891299316771 35.453 > 1 3 Cl 0.92652547455182 0.22870077168558 0.66891299316771 35.453 > 1 4 Cl 0.92652547455182 0.72870077168558 0.66891299316771 35.453 > 1 5 Cl 0.57347452544818 0.27129922831442 0.41891299316771 35.453 > 5 6 Cl 0.57347452544818 0.77129922831442 0.41891299316771 35.453 > 5 7 Cl 0.57347452544818 0.27129922831442 0.91891299316771 35.453 > 5 8 Cl 0.57347452544818 0.77129922831442 0.91891299316771 35.453 > 5 9 Cl 0.07347452544818 0.47870077168558 0.33108700683229 35.453 > 9 10 Cl 0.07347452544818 0.97870077168558 0.33108700683229 35.453 > 9 11 Cl 0.07347452544818 0.47870077168558 0.83108700683229 35.453 > 9 12 Cl 0.07347452544818 0.97870077168558 0.83108700683229 35.453 > 9 13 Cl 0.42652547455182 0.02129922831442 0.08108700683229 35.453 > 13 14 Cl 0.42652547455182 0.52129922831442 0.08108700683229 35.453 > 13 15 Cl 0.42652547455182 0.02129922831442 0.58108700683229 35.453 > 13 16 Cl 0.42652547455182 0.52129922831442 0.58108700683229 35.453 > 13 17 Cl 0.07347452544818 0.27129922831442 0.33108700683229 35.453 > 17 18 Cl 0.07347452544818 0.77129922831442 0.33108700683229 35.453 > 17 19 Cl 0.07347452544818 0.27129922831442 0.83108700683229 35.453 > 17 20 Cl 0.07347452544818 0.77129922831442 0.83108700683229 35.453 > 17 21 Cl 0.42652547455182 0.22870077168558 0.08108700683229 35.453 > 21 22 Cl 0.42652547455182 0.72870077168558 0.08108700683229 35.453 > 21 23 Cl 0.42652547455182 0.22870077168558 0.58108700683229 35.453 > 21 24 Cl 0.42652547455182 0.72870077168558 0.58108700683229 35.453 > 21 25 Cl 0.92652547455182 0.02129922831442 0.16891299316771 35.453 > 25 26 Cl 0.92652547455182 0.52129922831442 0.16891299316771 35.453 > 25 27 Cl 0.92652547455182 0.02129922831442 0.66891299316771 35.453 > 25 28 Cl 0.92652547455182 0.52129922831442 0.66891299316771 35.453 > 25 29 Cl 0.57347452544818 0.47870077168558 0.41891299316771 35.453 > 29 30 Cl 0.57347452544818 0.97870077168558 0.41891299316771 35.453 > 29 31 Cl 0.57347452544818 0.47870077168558 0.91891299316771 35.453 > 29 32 Cl 0.57347452544818 0.97870077168558 0.91891299316771 35.453 > 29 33 Cl 0.17694329330960 0.12500000000000 0.18913009250494 35.453 > 33 34 Cl 0.17694329330960 0.62500000000000 0.18913009250494 35.453 > 33 35 Cl 0.17694329330960 0.12500000000000 0.68913009250494 35.453 > 33 36 Cl 0.17694329330960 0.62500000000000 0.68913009250494 35.453 > 33 37 Cl 0.32305670669040 0.37500000000000 0.43913009250494 35.453 > 37 38 Cl 0.32305670669040 0.87500000000000 0.43913009250494 35.453 > 37 39 Cl 0.32305670669040 0.37500000000000 0.93913009250494 35.453 > 37 40 Cl 0.32305670669040 0.87500000000000 0.93913009250494 35.453 > 37 41 Cl 0.82305670669040 0.37500000000000 0.31086990749506 35.453 > 41 42 Cl 0.82305670669040 0.87500000000000 0.31086990749506 35.453 > 41 43 Cl 0.82305670669040 0.37500000000000 0.81086990749506 35.453 > 41 44 Cl 0.82305670669040 0.87500000000000 0.81086990749506 35.453 > 41 45 Cl 0.67694329330960 0.12500000000000 0.06086990749506 35.453 > 45 46 Cl 0.67694329330960 0.62500000000000 0.06086990749506 35.453 > 45 47 Cl 0.67694329330960 0.12500000000000 0.56086990749506 35.453 > 45 48 Cl 0.67694329330960 0.62500000000000 0.56086990749506 35.453 > 45 49 Cl 0.98965730665541 0.37500000000000 0.04481887311901 35.453 > 49 50 Cl 0.98965730665541 0.87500000000000 0.04481887311901 35.453 > 49 51 Cl 0.98965730665541 0.37500000000000 0.54481887311901 35.453 > 49 52 Cl 0.98965730665541 0.87500000000000 0.54481887311901 35.453 > 49 53 Cl 0.51034269334459 0.12500000000000 0.29481887311901 35.453 > 53 54 Cl 0.51034269334459 0.62500000000000 0.29481887311901 35.453 > 53 55 Cl 0.51034269334459 0.12500000000000 0.79481887311901 35.453 > 53 56 Cl 0.51034269334459 0.62500000000000 0.79481887311901 35.453 > 53 57 Cl 0.01034269334459 0.12500000000000 0.45518112688099 35.453 > 57 58 Cl 0.01034269334459 0.62500000000000 0.45518112688099 35.453 > 57 59 Cl 0.01034269334459 0.12500000000000 0.95518112688099 35.453 > 57 60 Cl 0.01034269334459 0.62500000000000 0.95518112688099 35.453 > 57 61 Cl 0.48965730665541 0.37500000000000 0.20518112688099 35.453 > 61 62 Cl 0.48965730665541 0.87500000000000 0.20518112688099 35.453 > 61 63 Cl 0.48965730665541 0.37500000000000 0.70518112688099 35.453 > 61 64 Cl 0.48965730665541 0.87500000000000 0.70518112688099 35.453 > 61 65 Cl 0.80072175108302 0.12500000000000 0.32811375260857 35.453 > 65 66 Cl 0.80072175108302 0.62500000000000 0.32811375260857 35.453 > 65 67 Cl 0.80072175108302 0.12500000000000 0.82811375260857 35.453 > 65 68 Cl 0.80072175108302 0.62500000000000 0.82811375260857 35.453 > 65 69 Cl 0.69927824891698 0.37500000000000 0.07811375260857 35.453 > 69 70 Cl 0.69927824891698 0.87500000000000 0.07811375260857 35.453 > 69 71 Cl 0.69927824891698 0.37500000000000 0.57811375260857 35.453 > 69 72 Cl 0.69927824891698 0.87500000000000 0.57811375260857 35.453 > 69 73 Cl 0.19927824891698 0.37500000000000 0.17188624739143 35.453 > 73 74 Cl 0.19927824891698 0.87500000000000 0.17188624739143 35.453 > 73 75 Cl 0.19927824891698 0.37500000000000 0.67188624739143 35.453 > 73 76 Cl 0.19927824891698 0.87500000000000 0.67188624739143 35.453 > 73 77 Cl 0.30072175108302 0.12500000000000 0.42188624739143 35.453 > 77 78 Cl 0.30072175108302 0.62500000000000 0.42188624739143 35.453 > 77 79 Cl 0.30072175108302 0.12500000000000 0.92188624739143 35.453 > 77 80 Cl 0.30072175108302 0.62500000000000 0.92188624739143 35.453 > 77 81 Rb 0.67165616064726 0.00254477319147 0.22227913189129 85.468 > 81 82 Rb 0.67165616064726 0.50254477319147 0.22227913189129 85.468 > 81 83 Rb 0.67165616064726 0.00254477319147 0.72227913189129 85.468 > 81 84 Rb 0.67165616064726 0.50254477319147 0.72227913189129 85.468 > 81 85 Rb 0.82834383935274 0.49745522680853 0.47227913189129 85.468 > 85 86 Rb 0.82834383935274 0.99745522680853 0.47227913189129 85.468 > 85 87 Rb 0.82834383935274 0.49745522680853 0.97227913189129 85.468 > 85 88 Rb 0.82834383935274 0.99745522680853 0.97227913189129 85.468 > 85 89 Rb 0.32834383935274 0.25254477319147 0.27772086810871 85.468 > 89 90 Rb 0.32834383935274 0.75254477319147 0.27772086810871 85.468 > 89 91 Rb 0.32834383935274 0.25254477319147 0.77772086810871 85.468 > 89 92 Rb 0.32834383935274 0.75254477319147 0.77772086810871 85.468 > 89 93 Rb 0.17165616064726 0.24745522680853 0.02772086810872 85.468 > 93 94 Rb 0.17165616064726 0.74745522680853 0.02772086810872 85.468 > 93 95 Rb 0.17165616064726 0.24745522680853 0.52772086810871 85.468 > 93 96 Rb 0.17165616064726 0.74745522680853 0.52772086810871 85.468 > 93 97 Rb 0.82834383935274 0.25254477319147 0.47227913189129 85.468 > 97 98 Rb 0.82834383935274 0.75254477319147 0.47227913189129 85.468 > 97 99 Rb 0.82834383935274 0.25254477319147 0.97227913189129 85.468 > 97 100 Rb 0.82834383935274 0.75254477319147 0.97227913189129 85.468 > 97 101 Rb 0.67165616064726 0.24745522680853 0.22227913189129 85.468 > 101 102 Rb 0.67165616064726 0.74745522680853 0.22227913189129 85.468 > 101 103 Rb 0.67165616064726 0.24745522680853 0.72227913189129 85.468 > 101 104 Rb 0.67165616064726 0.74745522680853 0.72227913189129 85.468 > 101 105 Rb 0.17165616064726 0.00254477319147 0.02772086810872 85.468 > 105 106 Rb 0.17165616064726 0.50254477319147 0.02772086810872 85.468 > 105 107 Rb 0.17165616064726 0.00254477319147 0.52772086810871 85.468 > 105 108 Rb 0.17165616064726 0.50254477319147 0.52772086810871 85.468 > 105 109 Rb 0.32834383935274 0.49745522680853 0.27772086810871 85.468 > 109 110 Rb 0.32834383935274 0.99745522680853 0.27772086810871 85.468 > 109 111 Rb 0.32834383935274 0.49745522680853 0.77772086810871 85.468 > 109 112 Rb 0.32834383935274 0.99745522680853 0.77772086810871 85.468 > 109 113 Pr 0.50525806031865 0.12500000000000 0.46369543621337 140.908 > 113 114 Pr 0.50525806031865 0.62500000000000 0.46369543621337 140.908 > 113 115 Pr 0.50525806031865 0.12500000000000 0.96369543621337 140.908 > 113 116 Pr 0.50525806031865 0.62500000000000 0.96369543621337 140.908 > 113 117 Pr 0.99474193968135 0.37500000000000 0.21369543621337 140.908 > 117 118 Pr 0.99474193968135 0.87500000000000 0.21369543621337 140.908 > 117 119 Pr 0.99474193968135 0.37500000000000 0.71369543621337 140.908 > 117 120 Pr 0.99474193968135 0.87500000000000 0.71369543621337 140.908 > 117 121 Pr 0.49474193968135 0.37500000000000 0.03630456378663 140.908 > 121 122 Pr 0.49474193968135 0.87500000000000 0.03630456378663 140.908 > 121 123 Pr 0.49474193968135 0.37500000000000 0.53630456378663 140.908 > 121 124 Pr 0.49474193968135 0.87500000000000 0.53630456378663 140.908 > 121 125 Pr 0.00525806031865 0.12500000000000 0.28630456378663 140.908 > 125 126 Pr 0.00525806031865 0.62500000000000 0.28630456378663 140.908 > 125 127 Pr 0.00525806031865 0.12500000000000 0.78630456378663 140.908 > 125 128 Pr 0.00525806031865 0.62500000000000 0.78630456378663 140.908 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.9231891 0.0000000 0.0000000 0.0000000 3.0618382 0.0000000 0.0000000 0.0000000 2.9379443 -------------------------- Born effective charges -------------------------- 1 Cl -0.8791259 -0.0272855 -0.2172072 -0.0173555 -1.7855736 0.2652010 -0.2245789 0.2153571 -1.0102235 2 Cl -0.8791259 -0.0272855 0.2172072 -0.0173555 -1.7855736 -0.2652010 0.2245789 -0.2153571 -1.0102235 3 Cl -0.8791259 0.0272855 -0.2172072 0.0173555 -1.7855736 -0.2652010 -0.2245789 -0.2153571 -1.0102235 4 Cl -0.8791259 0.0272855 0.2172072 0.0173555 -1.7855736 0.2652010 0.2245789 0.2153571 -1.0102235 5 Cl -0.8791259 -0.0272855 -0.2172072 -0.0173555 -1.7855736 0.2652010 -0.2245789 0.2153571 -1.0102235 6 Cl -0.8791259 -0.0272855 0.2172072 -0.0173555 -1.7855736 -0.2652010 0.2245789 -0.2153571 -1.0102235 7 Cl -0.8791259 0.0272855 -0.2172072 0.0173555 -1.7855736 -0.2652010 -0.2245789 -0.2153571 -1.0102235 8 Cl -0.8791259 0.0272855 0.2172072 0.0173555 -1.7855736 0.2652010 0.2245789 0.2153571 -1.0102235 9 Cl -1.4715648 0.0000000 0.4475075 0.0000000 -0.9764584 0.0000000 0.4005465 0.0000000 -1.1838517 10 Cl -1.4715648 0.0000000 -0.4475075 0.0000000 -0.9764584 0.0000000 -0.4005465 0.0000000 -1.1838517 11 Cl -1.4715648 0.0000000 0.4475075 0.0000000 -0.9764584 0.0000000 0.4005465 0.0000000 -1.1838517 12 Cl -1.4715648 0.0000000 -0.4475075 0.0000000 -0.9764584 0.0000000 -0.4005465 0.0000000 -1.1838517 13 Cl -0.9451016 0.0000000 -0.1001693 0.0000000 -0.9690954 0.0000000 -0.0744931 0.0000000 -1.6848721 14 Cl -0.9451016 0.0000000 0.1001693 0.0000000 -0.9690954 0.0000000 0.0744931 0.0000000 -1.6848721 15 Cl -0.9451016 0.0000000 -0.1001693 0.0000000 -0.9690954 0.0000000 -0.0744931 0.0000000 -1.6848721 16 Cl -0.9451016 0.0000000 0.1001693 0.0000000 -0.9690954 0.0000000 0.0744931 0.0000000 -1.6848721 17 Cl -1.7295953 0.0000000 0.1830727 0.0000000 -0.9703724 0.0000000 0.2657963 0.0000000 -0.9629590 18 Cl -1.7295953 0.0000000 -0.1830727 0.0000000 -0.9703724 0.0000000 -0.2657963 0.0000000 -0.9629590 19 Cl -1.7295953 0.0000000 0.1830727 0.0000000 -0.9703724 0.0000000 0.2657963 0.0000000 -0.9629590 20 Cl -1.7295953 0.0000000 -0.1830727 0.0000000 -0.9703724 0.0000000 -0.2657963 0.0000000 -0.9629590 21 Rb 1.2995797 0.0270374 0.0904061 -0.0014588 1.2230966 0.0692589 0.0154033 0.1385370 1.2614658 22 Rb 1.2995797 0.0270374 -0.0904061 -0.0014588 1.2230966 -0.0692589 -0.0154033 -0.1385370 1.2614658 23 Rb 1.2995797 -0.0270374 0.0904061 0.0014588 1.2230966 -0.0692589 0.0154033 -0.1385370 1.2614658 24 Rb 1.2995797 -0.0270374 -0.0904061 0.0014588 1.2230966 0.0692589 -0.0154033 0.1385370 1.2614658 25 Rb 1.2995797 -0.0270374 -0.0904061 0.0014588 1.2230966 0.0692589 -0.0154033 0.1385370 1.2614658 26 Rb 1.2995797 -0.0270374 0.0904061 0.0014588 1.2230966 -0.0692589 0.0154033 -0.1385370 1.2614658 27 Rb 1.2995797 0.0270374 -0.0904061 -0.0014588 1.2230966 -0.0692589 -0.0154033 -0.1385370 1.2614658 28 Rb 1.2995797 0.0270374 0.0904061 -0.0014588 1.2230966 0.0692589 0.0154033 0.1385370 1.2614658 29 Pr 3.3053541 0.0000000 0.2587182 0.0000000 4.0408802 0.0000000 0.3137812 0.0000000 3.3291982 30 Pr 3.3053541 0.0000000 -0.2587182 0.0000000 4.0408802 0.0000000 -0.3137812 0.0000000 3.3291982 31 Pr 3.3053541 0.0000000 0.2587182 0.0000000 4.0408802 0.0000000 0.3137812 0.0000000 3.3291982 32 Pr 3.3053541 0.0000000 -0.2587182 0.0000000 4.0408802 0.0000000 -0.3137812 0.0000000 3.3291982 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 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 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 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 0.0100 0.0000] [ 0.0000 -0.0100 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 0.0100 0.0000] [ 0.0000 -0.0100 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: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:59:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:59:01]------------------------- 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): [1 2 2] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.143280499999999 0.000000000000000 0.000000000000000 b 0.000000000000000 8.858131599999998 0.000000000000000 c 0.000000000000000 0.000000000000000 8.212741210000001 Atomic positions (fractional): 1 Cl 0.92652547455182 0.45740154337116 0.33782598633541 35.453 2 Cl 0.57347452544818 0.54259845662884 0.83782598633541 35.453 3 Cl 0.07347452544818 0.95740154337116 0.66217401366459 35.453 4 Cl 0.42652547455182 0.04259845662884 0.16217401366459 35.453 5 Cl 0.07347452544818 0.54259845662884 0.66217401366459 35.453 6 Cl 0.42652547455182 0.45740154337116 0.16217401366459 35.453 7 Cl 0.92652547455182 0.04259845662884 0.33782598633541 35.453 8 Cl 0.57347452544818 0.95740154337116 0.83782598633541 35.453 9 Cl 0.17694329330960 0.25000000000000 0.37826018500988 35.453 10 Cl 0.32305670669040 0.75000000000000 0.87826018500988 35.453 11 Cl 0.82305670669040 0.75000000000000 0.62173981499012 35.453 12 Cl 0.67694329330960 0.25000000000000 0.12173981499012 35.453 13 Cl 0.98965730665541 0.75000000000000 0.08963774623802 35.453 14 Cl 0.51034269334459 0.25000000000000 0.58963774623802 35.453 15 Cl 0.01034269334459 0.25000000000000 0.91036225376198 35.453 16 Cl 0.48965730665541 0.75000000000000 0.41036225376198 35.453 17 Cl 0.80072175108302 0.25000000000000 0.65622750521714 35.453 18 Cl 0.69927824891698 0.75000000000000 0.15622750521714 35.453 19 Cl 0.19927824891698 0.75000000000000 0.34377249478286 35.453 20 Cl 0.30072175108302 0.25000000000000 0.84377249478286 35.453 21 Rb 0.67165616064726 0.00508954638294 0.44455826378257 85.468 22 Rb 0.82834383935274 0.99491045361706 0.94455826378257 85.468 23 Rb 0.32834383935274 0.50508954638294 0.55544173621743 85.468 24 Rb 0.17165616064726 0.49491045361706 0.05544173621743 85.468 25 Rb 0.82834383935274 0.50508954638294 0.94455826378257 85.468 26 Rb 0.67165616064726 0.49491045361706 0.44455826378257 85.468 27 Rb 0.17165616064726 0.00508954638294 0.05544173621743 85.468 28 Rb 0.32834383935274 0.99491045361706 0.55544173621743 85.468 29 Pr 0.50525806031865 0.25000000000000 0.92739087242674 140.908 30 Pr 0.99474193968135 0.75000000000000 0.42739087242674 140.908 31 Pr 0.49474193968135 0.75000000000000 0.07260912757326 140.908 32 Pr 0.00525806031865 0.25000000000000 0.57260912757326 140.908 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.143280499999999 0.000000000000000 0.000000000000000 b 0.000000000000000 17.716263199999997 0.000000000000000 c 0.000000000000000 0.000000000000000 16.425482420000002 Atomic positions (fractional): 1 Cl 0.92652547455182 0.22870077168558 0.16891299316771 35.453 > 1 2 Cl 0.92652547455182 0.72870077168558 0.16891299316771 35.453 > 1 3 Cl 0.92652547455182 0.22870077168558 0.66891299316771 35.453 > 1 4 Cl 0.92652547455182 0.72870077168558 0.66891299316771 35.453 > 1 5 Cl 0.57347452544818 0.27129922831442 0.41891299316771 35.453 > 5 6 Cl 0.57347452544818 0.77129922831442 0.41891299316771 35.453 > 5 7 Cl 0.57347452544818 0.27129922831442 0.91891299316771 35.453 > 5 8 Cl 0.57347452544818 0.77129922831442 0.91891299316771 35.453 > 5 9 Cl 0.07347452544818 0.47870077168558 0.33108700683229 35.453 > 9 10 Cl 0.07347452544818 0.97870077168558 0.33108700683229 35.453 > 9 11 Cl 0.07347452544818 0.47870077168558 0.83108700683229 35.453 > 9 12 Cl 0.07347452544818 0.97870077168558 0.83108700683229 35.453 > 9 13 Cl 0.42652547455182 0.02129922831442 0.08108700683229 35.453 > 13 14 Cl 0.42652547455182 0.52129922831442 0.08108700683229 35.453 > 13 15 Cl 0.42652547455182 0.02129922831442 0.58108700683229 35.453 > 13 16 Cl 0.42652547455182 0.52129922831442 0.58108700683229 35.453 > 13 17 Cl 0.07347452544818 0.27129922831442 0.33108700683229 35.453 > 17 18 Cl 0.07347452544818 0.77129922831442 0.33108700683229 35.453 > 17 19 Cl 0.07347452544818 0.27129922831442 0.83108700683229 35.453 > 17 20 Cl 0.07347452544818 0.77129922831442 0.83108700683229 35.453 > 17 21 Cl 0.42652547455182 0.22870077168558 0.08108700683229 35.453 > 21 22 Cl 0.42652547455182 0.72870077168558 0.08108700683229 35.453 > 21 23 Cl 0.42652547455182 0.22870077168558 0.58108700683229 35.453 > 21 24 Cl 0.42652547455182 0.72870077168558 0.58108700683229 35.453 > 21 25 Cl 0.92652547455182 0.02129922831442 0.16891299316771 35.453 > 25 26 Cl 0.92652547455182 0.52129922831442 0.16891299316771 35.453 > 25 27 Cl 0.92652547455182 0.02129922831442 0.66891299316771 35.453 > 25 28 Cl 0.92652547455182 0.52129922831442 0.66891299316771 35.453 > 25 29 Cl 0.57347452544818 0.47870077168558 0.41891299316771 35.453 > 29 30 Cl 0.57347452544818 0.97870077168558 0.41891299316771 35.453 > 29 31 Cl 0.57347452544818 0.47870077168558 0.91891299316771 35.453 > 29 32 Cl 0.57347452544818 0.97870077168558 0.91891299316771 35.453 > 29 33 Cl 0.17694329330960 0.12500000000000 0.18913009250494 35.453 > 33 34 Cl 0.17694329330960 0.62500000000000 0.18913009250494 35.453 > 33 35 Cl 0.17694329330960 0.12500000000000 0.68913009250494 35.453 > 33 36 Cl 0.17694329330960 0.62500000000000 0.68913009250494 35.453 > 33 37 Cl 0.32305670669040 0.37500000000000 0.43913009250494 35.453 > 37 38 Cl 0.32305670669040 0.87500000000000 0.43913009250494 35.453 > 37 39 Cl 0.32305670669040 0.37500000000000 0.93913009250494 35.453 > 37 40 Cl 0.32305670669040 0.87500000000000 0.93913009250494 35.453 > 37 41 Cl 0.82305670669040 0.37500000000000 0.31086990749506 35.453 > 41 42 Cl 0.82305670669040 0.87500000000000 0.31086990749506 35.453 > 41 43 Cl 0.82305670669040 0.37500000000000 0.81086990749506 35.453 > 41 44 Cl 0.82305670669040 0.87500000000000 0.81086990749506 35.453 > 41 45 Cl 0.67694329330960 0.12500000000000 0.06086990749506 35.453 > 45 46 Cl 0.67694329330960 0.62500000000000 0.06086990749506 35.453 > 45 47 Cl 0.67694329330960 0.12500000000000 0.56086990749506 35.453 > 45 48 Cl 0.67694329330960 0.62500000000000 0.56086990749506 35.453 > 45 49 Cl 0.98965730665541 0.37500000000000 0.04481887311901 35.453 > 49 50 Cl 0.98965730665541 0.87500000000000 0.04481887311901 35.453 > 49 51 Cl 0.98965730665541 0.37500000000000 0.54481887311901 35.453 > 49 52 Cl 0.98965730665541 0.87500000000000 0.54481887311901 35.453 > 49 53 Cl 0.51034269334459 0.12500000000000 0.29481887311901 35.453 > 53 54 Cl 0.51034269334459 0.62500000000000 0.29481887311901 35.453 > 53 55 Cl 0.51034269334459 0.12500000000000 0.79481887311901 35.453 > 53 56 Cl 0.51034269334459 0.62500000000000 0.79481887311901 35.453 > 53 57 Cl 0.01034269334459 0.12500000000000 0.45518112688099 35.453 > 57 58 Cl 0.01034269334459 0.62500000000000 0.45518112688099 35.453 > 57 59 Cl 0.01034269334459 0.12500000000000 0.95518112688099 35.453 > 57 60 Cl 0.01034269334459 0.62500000000000 0.95518112688099 35.453 > 57 61 Cl 0.48965730665541 0.37500000000000 0.20518112688099 35.453 > 61 62 Cl 0.48965730665541 0.87500000000000 0.20518112688099 35.453 > 61 63 Cl 0.48965730665541 0.37500000000000 0.70518112688099 35.453 > 61 64 Cl 0.48965730665541 0.87500000000000 0.70518112688099 35.453 > 61 65 Cl 0.80072175108302 0.12500000000000 0.32811375260857 35.453 > 65 66 Cl 0.80072175108302 0.62500000000000 0.32811375260857 35.453 > 65 67 Cl 0.80072175108302 0.12500000000000 0.82811375260857 35.453 > 65 68 Cl 0.80072175108302 0.62500000000000 0.82811375260857 35.453 > 65 69 Cl 0.69927824891698 0.37500000000000 0.07811375260857 35.453 > 69 70 Cl 0.69927824891698 0.87500000000000 0.07811375260857 35.453 > 69 71 Cl 0.69927824891698 0.37500000000000 0.57811375260857 35.453 > 69 72 Cl 0.69927824891698 0.87500000000000 0.57811375260857 35.453 > 69 73 Cl 0.19927824891698 0.37500000000000 0.17188624739143 35.453 > 73 74 Cl 0.19927824891698 0.87500000000000 0.17188624739143 35.453 > 73 75 Cl 0.19927824891698 0.37500000000000 0.67188624739143 35.453 > 73 76 Cl 0.19927824891698 0.87500000000000 0.67188624739143 35.453 > 73 77 Cl 0.30072175108302 0.12500000000000 0.42188624739143 35.453 > 77 78 Cl 0.30072175108302 0.62500000000000 0.42188624739143 35.453 > 77 79 Cl 0.30072175108302 0.12500000000000 0.92188624739143 35.453 > 77 80 Cl 0.30072175108302 0.62500000000000 0.92188624739143 35.453 > 77 81 Rb 0.67165616064726 0.00254477319147 0.22227913189129 85.468 > 81 82 Rb 0.67165616064726 0.50254477319147 0.22227913189129 85.468 > 81 83 Rb 0.67165616064726 0.00254477319147 0.72227913189129 85.468 > 81 84 Rb 0.67165616064726 0.50254477319147 0.72227913189129 85.468 > 81 85 Rb 0.82834383935274 0.49745522680853 0.47227913189129 85.468 > 85 86 Rb 0.82834383935274 0.99745522680853 0.47227913189129 85.468 > 85 87 Rb 0.82834383935274 0.49745522680853 0.97227913189129 85.468 > 85 88 Rb 0.82834383935274 0.99745522680853 0.97227913189129 85.468 > 85 89 Rb 0.32834383935274 0.25254477319147 0.27772086810871 85.468 > 89 90 Rb 0.32834383935274 0.75254477319147 0.27772086810871 85.468 > 89 91 Rb 0.32834383935274 0.25254477319147 0.77772086810871 85.468 > 89 92 Rb 0.32834383935274 0.75254477319147 0.77772086810871 85.468 > 89 93 Rb 0.17165616064726 0.24745522680853 0.02772086810872 85.468 > 93 94 Rb 0.17165616064726 0.74745522680853 0.02772086810872 85.468 > 93 95 Rb 0.17165616064726 0.24745522680853 0.52772086810871 85.468 > 93 96 Rb 0.17165616064726 0.74745522680853 0.52772086810871 85.468 > 93 97 Rb 0.82834383935274 0.25254477319147 0.47227913189129 85.468 > 97 98 Rb 0.82834383935274 0.75254477319147 0.47227913189129 85.468 > 97 99 Rb 0.82834383935274 0.25254477319147 0.97227913189129 85.468 > 97 100 Rb 0.82834383935274 0.75254477319147 0.97227913189129 85.468 > 97 101 Rb 0.67165616064726 0.24745522680853 0.22227913189129 85.468 > 101 102 Rb 0.67165616064726 0.74745522680853 0.22227913189129 85.468 > 101 103 Rb 0.67165616064726 0.24745522680853 0.72227913189129 85.468 > 101 104 Rb 0.67165616064726 0.74745522680853 0.72227913189129 85.468 > 101 105 Rb 0.17165616064726 0.00254477319147 0.02772086810872 85.468 > 105 106 Rb 0.17165616064726 0.50254477319147 0.02772086810872 85.468 > 105 107 Rb 0.17165616064726 0.00254477319147 0.52772086810871 85.468 > 105 108 Rb 0.17165616064726 0.50254477319147 0.52772086810871 85.468 > 105 109 Rb 0.32834383935274 0.49745522680853 0.27772086810871 85.468 > 109 110 Rb 0.32834383935274 0.99745522680853 0.27772086810871 85.468 > 109 111 Rb 0.32834383935274 0.49745522680853 0.77772086810871 85.468 > 109 112 Rb 0.32834383935274 0.99745522680853 0.77772086810871 85.468 > 109 113 Pr 0.50525806031865 0.12500000000000 0.46369543621337 140.908 > 113 114 Pr 0.50525806031865 0.62500000000000 0.46369543621337 140.908 > 113 115 Pr 0.50525806031865 0.12500000000000 0.96369543621337 140.908 > 113 116 Pr 0.50525806031865 0.62500000000000 0.96369543621337 140.908 > 113 117 Pr 0.99474193968135 0.37500000000000 0.21369543621337 140.908 > 117 118 Pr 0.99474193968135 0.87500000000000 0.21369543621337 140.908 > 117 119 Pr 0.99474193968135 0.37500000000000 0.71369543621337 140.908 > 117 120 Pr 0.99474193968135 0.87500000000000 0.71369543621337 140.908 > 117 121 Pr 0.49474193968135 0.37500000000000 0.03630456378663 140.908 > 121 122 Pr 0.49474193968135 0.87500000000000 0.03630456378663 140.908 > 121 123 Pr 0.49474193968135 0.37500000000000 0.53630456378663 140.908 > 121 124 Pr 0.49474193968135 0.87500000000000 0.53630456378663 140.908 > 121 125 Pr 0.00525806031865 0.12500000000000 0.28630456378663 140.908 > 125 126 Pr 0.00525806031865 0.62500000000000 0.28630456378663 140.908 > 125 127 Pr 0.00525806031865 0.12500000000000 0.78630456378663 140.908 > 125 128 Pr 0.00525806031865 0.62500000000000 0.78630456378663 140.908 > 125 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.9231891 0.0000000 0.0000000 0.0000000 3.0618382 0.0000000 0.0000000 0.0000000 2.9379443 -------------------------- Born effective charges -------------------------- 1 Cl -0.8791259 -0.0272855 -0.2172072 -0.0173555 -1.7855736 0.2652010 -0.2245789 0.2153571 -1.0102235 2 Cl -0.8791259 -0.0272855 0.2172072 -0.0173555 -1.7855736 -0.2652010 0.2245789 -0.2153571 -1.0102235 3 Cl -0.8791259 0.0272855 -0.2172072 0.0173555 -1.7855736 -0.2652010 -0.2245789 -0.2153571 -1.0102235 4 Cl -0.8791259 0.0272855 0.2172072 0.0173555 -1.7855736 0.2652010 0.2245789 0.2153571 -1.0102235 5 Cl -0.8791259 -0.0272855 -0.2172072 -0.0173555 -1.7855736 0.2652010 -0.2245789 0.2153571 -1.0102235 6 Cl -0.8791259 -0.0272855 0.2172072 -0.0173555 -1.7855736 -0.2652010 0.2245789 -0.2153571 -1.0102235 7 Cl -0.8791259 0.0272855 -0.2172072 0.0173555 -1.7855736 -0.2652010 -0.2245789 -0.2153571 -1.0102235 8 Cl -0.8791259 0.0272855 0.2172072 0.0173555 -1.7855736 0.2652010 0.2245789 0.2153571 -1.0102235 9 Cl -1.4715648 0.0000000 0.4475075 0.0000000 -0.9764584 0.0000000 0.4005465 0.0000000 -1.1838517 10 Cl -1.4715648 0.0000000 -0.4475075 0.0000000 -0.9764584 0.0000000 -0.4005465 0.0000000 -1.1838517 11 Cl -1.4715648 0.0000000 0.4475075 0.0000000 -0.9764584 0.0000000 0.4005465 0.0000000 -1.1838517 12 Cl -1.4715648 0.0000000 -0.4475075 0.0000000 -0.9764584 0.0000000 -0.4005465 0.0000000 -1.1838517 13 Cl -0.9451016 0.0000000 -0.1001693 0.0000000 -0.9690954 0.0000000 -0.0744931 0.0000000 -1.6848721 14 Cl -0.9451016 0.0000000 0.1001693 0.0000000 -0.9690954 0.0000000 0.0744931 0.0000000 -1.6848721 15 Cl -0.9451016 0.0000000 -0.1001693 0.0000000 -0.9690954 0.0000000 -0.0744931 0.0000000 -1.6848721 16 Cl -0.9451016 0.0000000 0.1001693 0.0000000 -0.9690954 0.0000000 0.0744931 0.0000000 -1.6848721 17 Cl -1.7295953 0.0000000 0.1830727 0.0000000 -0.9703724 0.0000000 0.2657963 0.0000000 -0.9629590 18 Cl -1.7295953 0.0000000 -0.1830727 0.0000000 -0.9703724 0.0000000 -0.2657963 0.0000000 -0.9629590 19 Cl -1.7295953 0.0000000 0.1830727 0.0000000 -0.9703724 0.0000000 0.2657963 0.0000000 -0.9629590 20 Cl -1.7295953 0.0000000 -0.1830727 0.0000000 -0.9703724 0.0000000 -0.2657963 0.0000000 -0.9629590 21 Rb 1.2995797 0.0270374 0.0904061 -0.0014588 1.2230966 0.0692589 0.0154033 0.1385370 1.2614658 22 Rb 1.2995797 0.0270374 -0.0904061 -0.0014588 1.2230966 -0.0692589 -0.0154033 -0.1385370 1.2614658 23 Rb 1.2995797 -0.0270374 0.0904061 0.0014588 1.2230966 -0.0692589 0.0154033 -0.1385370 1.2614658 24 Rb 1.2995797 -0.0270374 -0.0904061 0.0014588 1.2230966 0.0692589 -0.0154033 0.1385370 1.2614658 25 Rb 1.2995797 -0.0270374 -0.0904061 0.0014588 1.2230966 0.0692589 -0.0154033 0.1385370 1.2614658 26 Rb 1.2995797 -0.0270374 0.0904061 0.0014588 1.2230966 -0.0692589 0.0154033 -0.1385370 1.2614658 27 Rb 1.2995797 0.0270374 -0.0904061 -0.0014588 1.2230966 -0.0692589 -0.0154033 -0.1385370 1.2614658 28 Rb 1.2995797 0.0270374 0.0904061 -0.0014588 1.2230966 0.0692589 0.0154033 0.1385370 1.2614658 29 Pr 3.3053541 0.0000000 0.2587182 0.0000000 4.0408802 0.0000000 0.3137812 0.0000000 3.3291982 30 Pr 3.3053541 0.0000000 -0.2587182 0.0000000 4.0408802 0.0000000 -0.3137812 0.0000000 3.3291982 31 Pr 3.3053541 0.0000000 0.2587182 0.0000000 4.0408802 0.0000000 0.3137812 0.0000000 3.3291982 32 Pr 3.3053541 0.0000000 -0.2587182 0.0000000 4.0408802 0.0000000 -0.3137812 0.0000000 3.3291982 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000001 (zzz) 0.00000001 (zzz) 0.00000001 (zzz) Max drift of fc2: 0.00000000 (zx) 0.00000000 (zx) --------------------------- 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 ... [ 4 6 6 ] 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: 0.42, Number of G-points: 303, Lambda: 0.08 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/48) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.895 ( 0.000 0.000 0.000) 0.000 1.060 ( 0.000 0.000 0.000) 0.000 1.075 ( 0.000 0.000 0.000) 0.000 1.157 ( 0.000 0.000 0.000) 0.000 1.302 ( 0.000 0.000 0.000) 0.000 1.350 ( 0.000 0.000 0.000) 0.000 1.370 ( 0.000 0.000 0.000) 0.000 1.375 ( 0.000 0.000 0.000) 0.000 1.448 ( 0.000 0.000 0.000) 0.000 1.533 ( 0.000 0.000 0.000) 0.000 1.542 ( 0.000 0.000 0.000) 0.000 1.647 ( 0.000 0.000 0.000) 0.000 1.763 ( 0.000 0.000 0.000) 0.000 1.774 ( 0.000 0.000 0.000) 0.000 1.776 ( 0.000 0.000 0.000) 0.000 1.842 ( 0.000 0.000 0.000) 0.000 1.850 ( 0.000 0.000 0.000) 0.000 1.910 ( 0.000 0.000 0.000) 0.000 1.978 ( 0.000 0.000 0.000) 0.000 2.011 ( 0.000 0.000 0.000) 0.000 2.018 ( 0.000 0.000 0.000) 0.000 2.027 ( 0.000 0.000 0.000) 0.000 2.052 ( 0.000 0.000 0.000) 0.000 2.156 ( 0.000 0.000 0.000) 0.000 2.222 ( 0.000 0.000 0.000) 0.000 2.250 ( 0.000 0.000 0.000) 0.000 2.281 ( 0.000 0.000 0.000) 0.000 2.387 ( 0.000 0.000 0.000) 0.000 2.394 ( 0.000 0.000 0.000) 0.000 2.398 ( 0.000 0.000 0.000) 0.000 2.461 ( 0.000 0.000 0.000) 0.000 2.503 ( 0.000 0.000 0.000) 0.000 2.505 ( 0.000 0.000 0.000) 0.000 2.526 ( 0.000 0.000 0.000) 0.000 2.713 ( 0.000 0.000 0.000) 0.000 2.878 ( 0.000 0.000 0.000) 0.000 2.902 ( 0.000 0.000 0.000) 0.000 2.966 ( 0.000 0.000 0.000) 0.000 3.041 ( 0.000 0.000 0.000) 0.000 3.150 ( 0.000 0.000 0.000) 0.000 3.155 ( 0.000 0.000 0.000) 0.000 3.170 ( 0.000 0.000 0.000) 0.000 3.296 ( 0.000 0.000 0.000) 0.000 3.335 ( 0.000 0.000 0.000) 0.000 3.377 ( 0.000 0.000 0.000) 0.000 3.385 ( 0.000 0.000 0.000) 0.000 3.455 ( 0.000 0.000 0.000) 0.000 3.476 ( 0.000 0.000 0.000) 0.000 3.542 ( 0.000 0.000 0.000) 0.000 3.653 ( 0.000 0.000 0.000) 0.000 3.759 ( 0.000 0.000 0.000) 0.000 3.794 ( 0.000 0.000 0.000) 0.000 3.795 ( 0.000 0.000 0.000) 0.000 3.817 ( 0.000 0.000 0.000) 0.000 3.818 ( 0.000 0.000 0.000) 0.000 3.827 ( 0.000 0.000 0.000) 0.000 3.965 ( 0.000 0.000 0.000) 0.000 4.065 ( 0.000 0.000 0.000) 0.000 4.225 ( 0.000 0.000 0.000) 0.000 4.262 ( 0.000 0.000 0.000) 0.000 4.378 ( 0.000 0.000 0.000) 0.000 4.421 ( 0.000 0.000 0.000) 0.000 4.435 ( 0.000 0.000 0.000) 0.000 4.617 ( 0.000 0.000 0.000) 0.000 4.668 ( 0.000 0.000 0.000) 0.000 4.727 ( 0.000 0.000 0.000) 0.000 4.740 ( 0.000 0.000 0.000) 0.000 5.115 ( 0.000 0.000 0.000) 0.000 5.122 ( 0.000 0.000 0.000) 0.000 5.285 ( 0.000 0.000 0.000) 0.000 5.351 ( 0.000 0.000 0.000) 0.000 5.674 ( 0.000 0.000 0.000) 0.000 5.679 ( 0.000 0.000 0.000) 0.000 5.682 ( 0.000 0.000 0.000) 0.000 5.686 ( 0.000 0.000 0.000) 0.000 5.703 ( 0.000 0.000 0.000) 0.000 5.751 ( 0.000 0.000 0.000) 0.000 5.849 ( 0.000 0.000 0.000) 0.000 5.951 ( 0.000 0.000 0.000) 0.000 6.023 ( 0.000 0.000 0.000) 0.000 6.206 ( 0.000 0.000 0.000) 0.000 6.210 ( 0.000 0.000 0.000) 0.000 6.261 ( 0.000 0.000 0.000) 0.000 6.267 ( 0.000 0.000 0.000) 0.000 6.278 ( 0.000 0.000 0.000) 0.000 6.404 ( 0.000 0.000 0.000) 0.000 6.457 ( 0.000 0.000 0.000) 0.000 6.485 ( 0.000 0.000 0.000) 0.000 6.789 ( 0.000 0.000 0.000) 0.000 6.925 ( 0.000 0.000 0.000) 0.000 7.055 ( 0.000 0.000 0.000) 0.000 7.221 ( 0.000 0.000 0.000) 0.000 7.294 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/48) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.246 ( 12.952 0.000 0.000) 12.952 0.357 ( 18.467 0.000 0.000) 18.467 0.444 ( 19.508 0.000 0.000) 19.508 0.784 ( -6.216 0.000 0.000) 6.216 0.988 ( -13.448 0.000 0.000) 13.448 1.093 ( -0.589 0.000 0.000) 0.589 1.207 ( 10.056 0.000 0.000) 10.056 1.340 ( -0.300 0.000 0.000) 0.300 1.343 ( -1.100 0.000 0.000) 1.100 1.387 ( 4.358 0.000 0.000) 4.358 1.406 ( 1.531 0.000 0.000) 1.531 1.464 ( 1.621 0.000 0.000) 1.621 1.465 ( -5.433 0.000 0.000) 5.433 1.541 ( 0.313 0.000 0.000) 0.313 1.681 ( 2.211 0.000 0.000) 2.211 1.724 ( -8.881 0.000 0.000) 8.881 1.765 ( -10.590 0.000 0.000) 10.590 1.768 ( -0.191 0.000 0.000) 0.191 1.775 ( -0.109 0.000 0.000) 0.109 1.828 ( -1.363 0.000 0.000) 1.363 1.860 ( -3.987 0.000 0.000) 3.987 1.927 ( -5.973 0.000 0.000) 5.973 2.057 ( 3.982 0.000 0.000) 3.982 2.077 ( 3.677 0.000 0.000) 3.677 2.080 ( 5.753 0.000 0.000) 5.753 2.138 ( -0.138 0.000 0.000) 0.138 2.166 ( 0.682 0.000 0.000) 0.682 2.277 ( 1.270 0.000 0.000) 1.270 2.303 ( 0.584 0.000 0.000) 0.584 2.324 ( 4.418 0.000 0.000) 4.418 2.340 ( -3.873 0.000 0.000) 3.873 2.365 ( -1.103 0.000 0.000) 1.103 2.381 ( -1.146 0.000 0.000) 1.146 2.459 ( -2.829 0.000 0.000) 2.829 2.480 ( 1.575 0.000 0.000) 1.575 2.517 ( 0.417 0.000 0.000) 0.417 2.571 ( 3.565 0.000 0.000) 3.565 2.692 ( -2.002 0.000 0.000) 2.002 2.903 ( 2.358 0.000 0.000) 2.358 2.947 ( 3.787 0.000 0.000) 3.787 3.012 ( -2.528 0.000 0.000) 2.528 3.016 ( 1.311 0.000 0.000) 1.311 3.166 ( 1.393 0.000 0.000) 1.393 3.172 ( 0.175 0.000 0.000) 0.175 3.190 ( 3.159 0.000 0.000) 3.159 3.282 ( -1.020 0.000 0.000) 1.020 3.293 ( -2.746 0.000 0.000) 2.746 3.334 ( -3.564 0.000 0.000) 3.564 3.405 ( 0.926 0.000 0.000) 0.926 3.463 ( -3.398 0.000 0.000) 3.398 3.516 ( 3.197 0.000 0.000) 3.197 3.612 ( 3.935 0.000 0.000) 3.935 3.633 ( -2.085 0.000 0.000) 2.085 3.758 ( 0.010 0.000 0.000) 0.010 3.771 ( -4.078 0.000 0.000) 4.078 3.782 ( -0.995 0.000 0.000) 0.995 3.825 ( 0.625 0.000 0.000) 0.625 3.832 ( 0.317 0.000 0.000) 0.317 3.987 ( 1.637 0.000 0.000) 1.637 4.015 ( -0.001 0.000 0.000) 0.001 4.079 ( 1.471 0.000 0.000) 1.471 4.176 ( -3.218 0.000 0.000) 3.218 4.304 ( 2.562 0.000 0.000) 2.562 4.370 ( -0.856 0.000 0.000) 0.856 4.435 ( 1.245 0.000 0.000) 1.245 4.478 ( -0.563 0.000 0.000) 0.563 4.622 ( 0.462 0.000 0.000) 0.462 4.656 ( -1.085 0.000 0.000) 1.085 4.730 ( 0.255 0.000 0.000) 0.255 4.739 ( -0.116 0.000 0.000) 0.116 5.138 ( 2.217 0.000 0.000) 2.217 5.142 ( 1.986 0.000 0.000) 1.986 5.268 ( -1.984 0.000 0.000) 1.984 5.307 ( -3.848 0.000 0.000) 3.848 5.675 ( 0.057 0.000 0.000) 0.057 5.678 ( -0.092 0.000 0.000) 0.092 5.683 ( 0.077 0.000 0.000) 0.077 5.686 ( -0.045 0.000 0.000) 0.045 5.750 ( 4.237 0.000 0.000) 4.237 5.784 ( 3.165 0.000 0.000) 3.165 5.913 ( -2.550 0.000 0.000) 2.550 5.927 ( -2.498 0.000 0.000) 2.498 6.203 ( -0.488 0.000 0.000) 0.488 6.216 ( 1.036 0.000 0.000) 1.036 6.223 ( -1.781 0.000 0.000) 1.781 6.267 ( -1.090 0.000 0.000) 1.090 6.303 ( 1.659 0.000 0.000) 1.659 6.323 ( 0.380 0.000 0.000) 0.380 6.408 ( 0.479 0.000 0.000) 0.479 6.446 ( -1.043 0.000 0.000) 1.043 6.800 ( 1.126 0.000 0.000) 1.126 6.882 ( -3.029 0.000 0.000) 3.029 7.124 ( 5.387 0.000 0.000) 5.387 7.221 ( 0.204 0.000 0.000) 0.204 7.295 ( 0.268 0.000 0.000) 0.268 7.392 ( -3.326 0.000 0.000) 3.326 ======================= Grid point 2 (3/48) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( -10.720 0.000 0.000) 10.720 0.480 ( 10.720 0.000 0.000) 10.720 0.696 ( -16.900 0.000 0.000) 16.900 0.696 ( 16.900 0.000 0.000) 16.900 0.929 ( -15.487 0.000 0.000) 15.487 0.929 ( 15.487 0.000 0.000) 15.487 1.334 ( -0.072 0.000 0.000) 0.072 1.334 ( 0.072 0.000 0.000) 0.072 1.396 ( -7.350 0.000 0.000) 7.350 1.396 ( 7.350 0.000 0.000) 7.350 1.425 ( -0.197 0.000 0.000) 0.197 1.425 ( 0.197 0.000 0.000) 0.197 1.517 ( -3.018 0.000 0.000) 3.018 1.517 ( 3.018 0.000 0.000) 3.018 1.590 ( -3.740 0.000 0.000) 3.740 1.590 ( 3.740 0.000 0.000) 3.740 1.771 ( -0.317 0.000 0.000) 0.317 1.771 ( 0.317 0.000 0.000) 0.317 1.797 ( -6.798 0.000 0.000) 6.798 1.797 ( 6.798 0.000 0.000) 6.798 1.811 ( -0.453 0.000 0.000) 0.453 1.811 ( 0.453 0.000 0.000) 0.453 2.119 ( -0.154 0.000 0.000) 0.154 2.119 ( 0.154 0.000 0.000) 0.154 2.151 ( -2.210 0.000 0.000) 2.210 2.151 ( 2.210 0.000 0.000) 2.210 2.207 ( -6.934 0.000 0.000) 6.934 2.207 ( 6.934 0.000 0.000) 6.934 2.302 ( -2.299 0.000 0.000) 2.299 2.302 ( 2.299 0.000 0.000) 2.299 2.354 ( -1.713 0.000 0.000) 1.713 2.354 ( 1.713 0.000 0.000) 1.713 2.414 ( -2.529 0.000 0.000) 2.529 2.414 ( 2.529 0.000 0.000) 2.529 2.509 ( -1.195 0.000 0.000) 1.195 2.509 ( 1.195 0.000 0.000) 1.195 2.641 ( -3.351 0.000 0.000) 3.351 2.641 ( 3.351 0.000 0.000) 3.351 2.957 ( -3.062 0.000 0.000) 3.062 2.957 ( 3.062 0.000 0.000) 3.062 3.011 ( -2.217 0.000 0.000) 2.217 3.011 ( 2.217 0.000 0.000) 2.217 3.178 ( -0.333 0.000 0.000) 0.333 3.178 ( 0.333 0.000 0.000) 0.333 3.260 ( -3.965 0.000 0.000) 3.965 3.260 ( 3.965 0.000 0.000) 3.965 3.269 ( -0.257 0.000 0.000) 0.257 3.269 ( 0.257 0.000 0.000) 0.257 3.418 ( -1.091 0.000 0.000) 1.091 3.418 ( 1.091 0.000 0.000) 1.091 3.580 ( -3.298 0.000 0.000) 3.298 3.580 ( 3.298 0.000 0.000) 3.298 3.688 ( -4.220 0.000 0.000) 4.220 3.688 ( 4.220 0.000 0.000) 4.220 3.764 ( -0.716 0.000 0.000) 0.716 3.764 ( 0.716 0.000 0.000) 0.716 3.834 ( -0.199 0.000 0.000) 0.199 3.834 ( 0.199 0.000 0.000) 0.199 4.010 ( -0.671 0.000 0.000) 0.671 4.010 ( 0.671 0.000 0.000) 0.671 4.119 ( -2.663 0.000 0.000) 2.663 4.119 ( 2.663 0.000 0.000) 2.663 4.345 ( -1.757 0.000 0.000) 1.757 4.345 ( 1.757 0.000 0.000) 1.757 4.460 ( -1.237 0.000 0.000) 1.237 4.460 ( 1.237 0.000 0.000) 1.237 4.635 ( -0.949 0.000 0.000) 0.949 4.635 ( 0.949 0.000 0.000) 0.949 4.735 ( -0.259 0.000 0.000) 0.259 4.735 ( 0.259 0.000 0.000) 0.259 5.175 ( -0.228 0.000 0.000) 0.228 5.175 ( 0.228 0.000 0.000) 0.228 5.244 ( -1.176 0.000 0.000) 1.176 5.244 ( 1.176 0.000 0.000) 1.176 5.676 ( -0.096 0.000 0.000) 0.096 5.676 ( 0.096 0.000 0.000) 0.096 5.684 ( -0.077 0.000 0.000) 0.077 5.684 ( 0.077 0.000 0.000) 0.077 5.832 ( -2.563 0.000 0.000) 2.563 5.832 ( 2.563 0.000 0.000) 2.563 5.868 ( -2.043 0.000 0.000) 2.043 5.868 ( 2.043 0.000 0.000) 2.043 6.201 ( -0.458 0.000 0.000) 0.458 6.201 ( 0.458 0.000 0.000) 0.458 6.241 ( -1.504 0.000 0.000) 1.504 6.241 ( 1.504 0.000 0.000) 1.504 6.324 ( -0.484 0.000 0.000) 0.484 6.324 ( 0.484 0.000 0.000) 0.484 6.423 ( -1.113 0.000 0.000) 1.113 6.423 ( 1.113 0.000 0.000) 1.113 6.832 ( -2.206 0.000 0.000) 2.206 6.832 ( 2.206 0.000 0.000) 2.206 7.208 ( -2.377 0.000 0.000) 2.377 7.208 ( 2.377 0.000 0.000) 2.377 7.321 ( -3.068 0.000 0.000) 3.068 7.321 ( 3.068 0.000 0.000) 3.068 ======================= Grid point 5 (4/48) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.356 ( 0.000 18.812 0.000) 18.812 0.386 ( 0.000 20.384 0.000) 20.384 0.653 ( 0.000 33.051 0.000) 33.051 0.931 ( 0.000 3.817 0.000) 3.817 1.086 ( 0.000 3.179 0.000) 3.179 1.104 ( 0.000 2.719 0.000) 2.719 1.295 ( 0.000 8.136 0.000) 8.136 1.323 ( 0.000 2.194 0.000) 2.194 1.348 ( 0.000 -2.718 0.000) 2.718 1.351 ( 0.000 2.260 0.000) 2.260 1.428 ( 0.000 5.816 0.000) 5.816 1.458 ( 0.000 0.908 0.000) 0.908 1.463 ( 0.000 -5.227 0.000) 5.227 1.607 ( 0.000 7.386 0.000) 7.386 1.623 ( 0.000 0.267 0.000) 0.267 1.714 ( 0.000 -13.177 0.000) 13.177 1.767 ( 0.000 0.382 0.000) 0.382 1.803 ( 0.000 3.894 0.000) 3.894 1.811 ( 0.000 -4.113 0.000) 4.113 1.881 ( 0.000 7.129 0.000) 7.129 1.902 ( 0.000 -6.430 0.000) 6.430 1.987 ( 0.000 10.546 0.000) 10.546 1.995 ( 0.000 -5.743 0.000) 5.743 2.008 ( 0.000 -2.658 0.000) 2.658 2.068 ( 0.000 3.680 0.000) 3.680 2.073 ( 0.000 -6.228 0.000) 6.228 2.097 ( 0.000 4.147 0.000) 4.147 2.211 ( 0.000 -0.043 0.000) 0.043 2.249 ( 0.000 -0.791 0.000) 0.791 2.276 ( 0.000 -0.663 0.000) 0.663 2.336 ( 0.000 -4.813 0.000) 4.813 2.372 ( 0.000 0.319 0.000) 0.319 2.395 ( 0.000 -3.614 0.000) 3.614 2.404 ( 0.000 0.729 0.000) 0.729 2.558 ( 0.000 2.503 0.000) 2.503 2.579 ( 0.000 0.309 0.000) 0.309 2.597 ( 0.000 5.887 0.000) 5.887 2.751 ( 0.000 -13.812 0.000) 13.812 2.772 ( 0.000 7.307 0.000) 7.307 2.868 ( 0.000 -3.558 0.000) 3.558 2.927 ( 0.000 -2.600 0.000) 2.600 2.964 ( 0.000 -7.485 0.000) 7.485 3.153 ( 0.000 0.295 0.000) 0.295 3.181 ( 0.000 1.115 0.000) 1.115 3.206 ( 0.000 4.681 0.000) 4.681 3.290 ( 0.000 -0.563 0.000) 0.563 3.317 ( 0.000 -6.364 0.000) 6.364 3.320 ( 0.000 -1.232 0.000) 1.232 3.413 ( 0.000 -1.522 0.000) 1.522 3.425 ( 0.000 0.530 0.000) 0.530 3.477 ( 0.000 -3.977 0.000) 3.977 3.669 ( 0.000 0.232 0.000) 0.232 3.688 ( 0.000 4.503 0.000) 4.503 3.756 ( 0.000 -2.465 0.000) 2.465 3.762 ( 0.000 -1.993 0.000) 1.993 3.785 ( 0.000 -0.969 0.000) 0.969 3.848 ( 0.000 1.638 0.000) 1.638 3.851 ( 0.000 -1.234 0.000) 1.234 3.902 ( 0.000 3.590 0.000) 3.590 3.969 ( 0.000 0.425 0.000) 0.425 4.222 ( 0.000 0.098 0.000) 0.098 4.278 ( 0.000 1.582 0.000) 1.582 4.336 ( 0.000 4.741 0.000) 4.741 4.340 ( 0.000 -1.846 0.000) 1.846 4.439 ( 0.000 1.710 0.000) 1.710 4.503 ( 0.000 4.773 0.000) 4.773 4.611 ( 0.000 -0.722 0.000) 0.722 4.652 ( 0.000 -1.706 0.000) 1.706 4.777 ( 0.000 4.604 0.000) 4.604 5.027 ( 0.000 -1.944 0.000) 1.944 5.069 ( 0.000 -4.015 0.000) 4.015 5.193 ( 0.000 3.729 0.000) 3.729 5.213 ( 0.000 -6.113 0.000) 6.113 5.293 ( 0.000 -3.329 0.000) 3.329 5.617 ( 0.000 -4.878 0.000) 4.878 5.618 ( 0.000 -3.673 0.000) 3.673 5.745 ( 0.000 -0.500 0.000) 0.500 5.745 ( 0.000 4.647 0.000) 4.647 5.780 ( 0.000 4.383 0.000) 4.383 5.934 ( 0.000 5.993 0.000) 5.993 5.961 ( 0.000 -4.778 0.000) 4.778 5.997 ( 0.000 4.347 0.000) 4.347 6.153 ( 0.000 -3.742 0.000) 3.742 6.200 ( 0.000 -0.974 0.000) 0.974 6.274 ( 0.000 1.213 0.000) 1.213 6.300 ( 0.000 1.881 0.000) 1.881 6.322 ( 0.000 3.711 0.000) 3.711 6.408 ( 0.000 0.492 0.000) 0.492 6.463 ( 0.000 0.830 0.000) 0.830 6.484 ( 0.000 -0.115 0.000) 0.115 6.733 ( 0.000 -5.090 0.000) 5.090 6.970 ( 0.000 4.846 0.000) 4.846 7.000 ( 0.000 -6.055 0.000) 6.055 7.129 ( 0.000 3.984 0.000) 3.984 7.229 ( 0.000 0.787 0.000) 0.787 7.294 ( 0.000 0.205 0.000) 0.205 ======================= Grid point 6 (5/48) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.362 ( 7.486 11.329 0.000) 13.578 0.449 ( 5.989 16.538 0.000) 17.589 0.808 ( -4.851 12.330 0.000) 13.250 0.878 ( 12.746 19.946 0.000) 23.671 0.983 ( -13.305 -0.498 0.000) 13.315 1.206 ( -1.190 8.339 0.000) 8.423 1.222 ( 9.663 2.004 0.000) 9.869 1.336 ( -0.585 -2.096 0.000) 2.176 1.337 ( 0.077 -0.482 0.000) 0.488 1.425 ( 0.643 -1.741 0.000) 1.856 1.450 ( 1.762 5.465 0.000) 5.742 1.467 ( 3.152 5.475 0.000) 6.317 1.494 ( 0.266 3.673 0.000) 3.683 1.574 ( -3.406 0.744 0.000) 3.486 1.618 ( 1.258 -2.410 0.000) 2.718 1.691 ( -1.463 -8.445 0.000) 8.571 1.710 ( -5.713 0.349 0.000) 5.724 1.747 ( -6.786 0.738 0.000) 6.826 1.823 ( 0.428 -1.227 0.000) 1.299 1.870 ( -0.990 8.103 0.000) 8.164 1.890 ( -4.732 8.843 0.000) 10.030 1.932 ( 0.405 -4.949 0.000) 4.966 2.037 ( 1.359 -2.341 0.000) 2.707 2.048 ( 2.644 -3.023 0.000) 4.016 2.066 ( -0.054 -2.990 0.000) 2.991 2.086 ( 0.789 -6.193 0.000) 6.243 2.117 ( 4.035 1.760 0.000) 4.403 2.240 ( 2.077 -1.687 0.000) 2.676 2.256 ( -0.174 -1.772 0.000) 1.780 2.266 ( -1.736 -4.167 0.000) 4.514 2.346 ( 0.624 -1.174 0.000) 1.329 2.349 ( -1.153 -2.101 0.000) 2.397 2.409 ( 1.414 3.131 0.000) 3.435 2.442 ( 3.620 0.363 0.000) 3.638 2.530 ( -2.351 3.041 0.000) 3.844 2.554 ( -2.031 0.007 0.000) 2.031 2.635 ( 3.204 5.773 0.000) 6.603 2.741 ( -1.627 5.181 0.000) 5.430 2.816 ( 4.565 -10.823 0.000) 11.746 2.885 ( 1.345 -6.179 0.000) 6.324 2.927 ( -0.256 -3.517 0.000) 3.526 2.955 ( -1.144 -6.081 0.000) 6.188 3.164 ( 0.936 -0.225 0.000) 0.962 3.182 ( 0.092 1.001 0.000) 1.005 3.224 ( 1.494 3.114 0.000) 3.454 3.267 ( -1.887 -0.675 0.000) 2.004 3.294 ( -0.758 -0.594 0.000) 0.963 3.340 ( 1.320 -4.635 0.000) 4.820 3.368 ( -3.013 0.108 0.000) 3.015 3.437 ( -0.300 -1.001 0.000) 1.045 3.530 ( 3.064 -3.645 0.000) 4.762 3.640 ( -1.168 4.890 0.000) 5.028 3.651 ( -2.019 0.227 0.000) 2.032 3.728 ( -2.433 -1.911 0.000) 3.094 3.758 ( 0.363 -0.185 0.000) 0.408 3.781 ( -0.492 -0.839 0.000) 0.973 3.842 ( -0.225 0.826 0.000) 0.856 3.875 ( -1.898 2.718 0.000) 3.315 3.913 ( 3.845 -3.136 0.000) 4.962 3.984 ( 0.565 -0.478 0.000) 0.740 4.200 ( -1.240 2.445 0.000) 2.741 4.257 ( -4.643 7.376 0.000) 8.716 4.298 ( 1.345 -0.148 0.000) 1.353 4.339 ( -0.779 -1.579 0.000) 1.761 4.464 ( 2.315 2.610 0.000) 3.488 4.523 ( 0.529 4.033 0.000) 4.067 4.617 ( 0.597 -0.512 0.000) 0.786 4.643 ( -0.759 -1.383 0.000) 1.578 4.787 ( 1.087 5.223 0.000) 5.335 4.924 ( -8.107 8.045 0.000) 11.421 5.092 ( 2.176 -4.095 0.000) 4.638 5.142 ( -0.075 1.894 0.000) 1.895 5.197 ( -1.420 -5.724 0.000) 5.898 5.261 ( -3.020 -2.574 0.000) 3.968 5.605 ( -0.050 -4.602 0.000) 4.602 5.619 ( -0.028 -3.887 0.000) 3.887 5.743 ( 0.025 4.546 0.000) 4.546 5.753 ( 0.240 2.274 0.000) 2.287 5.811 ( 2.641 3.595 0.000) 4.461 5.876 ( -2.218 7.367 0.000) 7.694 5.959 ( -0.213 -0.134 0.000) 0.252 5.980 ( -1.503 4.806 0.000) 5.035 6.144 ( -0.685 -4.010 0.000) 4.068 6.198 ( -3.253 0.471 0.000) 3.287 6.258 ( -0.793 0.979 0.000) 1.260 6.271 ( -0.039 1.860 0.000) 1.860 6.315 ( 1.096 0.970 0.000) 1.463 6.373 ( -2.836 2.472 0.000) 3.762 6.426 ( 0.973 2.147 0.000) 2.357 6.457 ( -0.589 1.298 0.000) 1.425 6.797 ( 2.385 -1.853 0.000) 3.020 6.901 ( -3.639 0.730 0.000) 3.712 7.091 ( 5.680 -2.501 0.000) 6.206 7.216 ( 0.848 -2.214 0.000) 2.371 7.260 ( 2.759 -4.284 0.000) 5.095 7.290 ( -0.431 -0.056 0.000) 0.434 ======================= Grid point 7 (6/48) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.545 ( -1.884 6.524 0.000) 6.790 0.545 ( 1.884 6.524 0.000) 6.790 0.732 ( -6.256 5.264 0.000) 8.177 0.732 ( 6.256 5.264 0.000) 8.177 1.132 ( -9.549 16.044 0.000) 18.671 1.132 ( 9.549 16.044 0.000) 18.671 1.309 ( -1.093 -2.339 0.000) 2.582 1.309 ( 1.093 -2.339 0.000) 2.582 1.423 ( -5.423 1.817 0.000) 5.719 1.423 ( 5.423 1.817 0.000) 5.719 1.483 ( -1.909 5.522 0.000) 5.842 1.483 ( 1.909 5.522 0.000) 5.842 1.506 ( -2.344 -1.972 0.000) 3.063 1.506 ( 2.344 -1.972 0.000) 3.063 1.611 ( -3.626 2.941 0.000) 4.668 1.611 ( 3.626 2.941 0.000) 4.668 1.671 ( -1.391 -3.864 0.000) 4.107 1.671 ( 1.391 -3.864 0.000) 4.107 1.845 ( -1.630 4.701 0.000) 4.975 1.845 ( 1.630 4.701 0.000) 4.975 1.882 ( -3.073 3.459 0.000) 4.627 1.882 ( 3.073 3.459 0.000) 4.627 2.070 ( -1.377 -4.641 0.000) 4.841 2.070 ( 1.377 -4.641 0.000) 4.841 2.083 ( -0.664 -5.503 0.000) 5.543 2.083 ( 0.664 -5.503 0.000) 5.543 2.203 ( -4.401 -3.958 0.000) 5.919 2.203 ( 4.401 -3.958 0.000) 5.919 2.249 ( -0.364 -0.744 0.000) 0.828 2.249 ( 0.364 -0.744 0.000) 0.828 2.350 ( -0.409 -1.097 0.000) 1.171 2.350 ( 0.409 -1.097 0.000) 1.171 2.459 ( -2.851 3.665 0.000) 4.643 2.459 ( 2.851 3.665 0.000) 4.643 2.516 ( -1.850 0.141 0.000) 1.856 2.516 ( 1.850 0.141 0.000) 1.856 2.697 ( -2.966 6.121 0.000) 6.802 2.697 ( 2.966 6.121 0.000) 6.802 2.898 ( -2.049 -10.735 0.000) 10.929 2.898 ( 2.049 -10.735 0.000) 10.929 2.919 ( -0.755 -4.055 0.000) 4.124 2.919 ( 0.755 -4.055 0.000) 4.124 3.179 ( -0.541 0.199 0.000) 0.576 3.179 ( 0.541 0.199 0.000) 0.576 3.241 ( -0.628 -0.356 0.000) 0.722 3.241 ( 0.628 -0.356 0.000) 0.722 3.313 ( -2.479 1.661 0.000) 2.984 3.313 ( 2.479 1.661 0.000) 2.984 3.386 ( -3.573 -2.054 0.000) 4.121 3.386 ( 3.573 -2.054 0.000) 4.121 3.593 ( -3.716 -0.603 0.000) 3.765 3.593 ( 3.716 -0.603 0.000) 3.765 3.675 ( -3.048 0.052 0.000) 3.048 3.675 ( 3.048 0.052 0.000) 3.048 3.769 ( -0.693 -0.067 0.000) 0.696 3.769 ( 0.693 -0.067 0.000) 0.696 3.847 ( -0.871 1.039 0.000) 1.356 3.847 ( 0.871 1.039 0.000) 1.356 3.971 ( -2.033 -2.674 0.000) 3.359 3.971 ( 2.033 -2.674 0.000) 3.359 4.199 ( -1.399 6.015 0.000) 6.175 4.199 ( 1.399 6.015 0.000) 6.175 4.321 ( -1.053 -1.472 0.000) 1.810 4.321 ( 1.053 -1.472 0.000) 1.810 4.508 ( -1.870 3.722 0.000) 4.165 4.508 ( 1.870 3.722 0.000) 4.165 4.629 ( -0.663 -0.678 0.000) 0.948 4.629 ( 0.663 -0.678 0.000) 0.948 4.823 ( -2.975 7.143 0.000) 7.738 4.823 ( 2.975 7.143 0.000) 7.738 5.138 ( -2.052 -3.569 0.000) 4.117 5.138 ( 2.052 -3.569 0.000) 4.117 5.199 ( -2.687 -2.144 0.000) 3.437 5.199 ( 2.687 -2.144 0.000) 3.437 5.614 ( -0.557 -4.286 0.000) 4.323 5.614 ( 0.557 -4.286 0.000) 4.323 5.748 ( -0.471 4.494 0.000) 4.519 5.748 ( 0.471 4.494 0.000) 4.519 5.855 ( -1.342 2.577 0.000) 2.906 5.855 ( 1.342 2.577 0.000) 2.906 5.957 ( -0.445 5.078 0.000) 5.097 5.957 ( 0.445 5.078 0.000) 5.097 6.144 ( -1.230 -3.029 0.000) 3.269 6.144 ( 1.230 -3.029 0.000) 3.269 6.268 ( -0.448 0.930 0.000) 1.032 6.268 ( 0.448 0.930 0.000) 1.032 6.337 ( -1.356 1.073 0.000) 1.729 6.337 ( 1.356 1.073 0.000) 1.729 6.443 ( -0.821 2.116 0.000) 2.269 6.443 ( 0.821 2.116 0.000) 2.269 6.842 ( -2.603 0.064 0.000) 2.604 6.842 ( 2.603 0.064 0.000) 2.604 7.187 ( -3.785 -2.788 0.000) 4.701 7.187 ( 3.785 -2.788 0.000) 4.701 7.280 ( -0.483 -1.617 0.000) 1.688 7.280 ( 0.483 -1.617 0.000) 1.688 ======================= Grid point 10 (7/48) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.704 ( 0.000 18.019 0.000) 18.019 0.759 ( 0.000 18.874 0.000) 18.874 1.001 ( 0.000 4.946 0.000) 4.946 1.154 ( 0.000 2.302 0.000) 2.302 1.188 ( 0.000 7.015 0.000) 7.015 1.229 ( 0.000 24.380 0.000) 24.380 1.255 ( 0.000 -6.430 0.000) 6.430 1.285 ( 0.000 -3.133 0.000) 3.133 1.308 ( 0.000 -6.070 0.000) 6.070 1.390 ( 0.000 5.361 0.000) 5.361 1.426 ( 0.000 -14.818 0.000) 14.818 1.497 ( 0.000 3.589 0.000) 3.589 1.565 ( 0.000 5.362 0.000) 5.362 1.574 ( 0.000 4.241 0.000) 4.241 1.686 ( 0.000 5.555 0.000) 5.555 1.701 ( 0.000 -6.839 0.000) 6.839 1.737 ( 0.000 -3.032 0.000) 3.032 1.780 ( 0.000 8.528 0.000) 8.528 1.787 ( 0.000 1.789 0.000) 1.789 1.842 ( 0.000 -5.658 0.000) 5.658 1.892 ( 0.000 -7.337 0.000) 7.337 1.906 ( 0.000 3.887 0.000) 3.887 1.959 ( 0.000 -5.435 0.000) 5.435 2.034 ( 0.000 2.349 0.000) 2.349 2.165 ( 0.000 6.216 0.000) 6.216 2.166 ( 0.000 -0.579 0.000) 0.579 2.182 ( 0.000 7.069 0.000) 7.069 2.201 ( 0.000 -2.159 0.000) 2.159 2.222 ( 0.000 -0.061 0.000) 0.061 2.256 ( 0.000 -1.362 0.000) 1.362 2.293 ( 0.000 8.529 0.000) 8.529 2.369 ( 0.000 1.904 0.000) 1.904 2.398 ( 0.000 -13.534 0.000) 13.534 2.447 ( 0.000 -5.217 0.000) 5.217 2.453 ( 0.000 7.215 0.000) 7.215 2.548 ( 0.000 -2.626 0.000) 2.626 2.569 ( 0.000 -1.218 0.000) 1.218 2.715 ( 0.000 3.660 0.000) 3.660 2.780 ( 0.000 -2.585 0.000) 2.585 2.791 ( 0.000 -10.067 0.000) 10.067 2.831 ( 0.000 -8.817 0.000) 8.817 2.957 ( 0.000 10.909 0.000) 10.909 3.121 ( 0.000 -7.394 0.000) 7.394 3.198 ( 0.000 0.240 0.000) 0.240 3.205 ( 0.000 -1.511 0.000) 1.511 3.256 ( 0.000 -0.997 0.000) 0.997 3.276 ( 0.000 -0.913 0.000) 0.913 3.332 ( 0.000 -4.944 0.000) 4.944 3.353 ( 0.000 6.245 0.000) 6.245 3.427 ( 0.000 -1.131 0.000) 1.131 3.442 ( 0.000 -0.412 0.000) 0.412 3.623 ( 0.000 -5.249 0.000) 5.249 3.732 ( 0.000 -0.961 0.000) 0.961 3.732 ( 0.000 -0.194 0.000) 0.194 3.748 ( 0.000 1.033 0.000) 1.033 3.762 ( 0.000 -1.270 0.000) 1.270 3.830 ( 0.000 -0.003 0.000) 0.003 3.865 ( 0.000 0.130 0.000) 0.130 3.948 ( 0.000 1.473 0.000) 1.473 3.974 ( 0.000 -0.085 0.000) 0.085 4.243 ( 0.000 2.167 0.000) 2.167 4.304 ( 0.000 0.529 0.000) 0.529 4.333 ( 0.000 1.259 0.000) 1.259 4.406 ( 0.000 1.185 0.000) 1.185 4.481 ( 0.000 2.673 0.000) 2.673 4.579 ( 0.000 2.747 0.000) 2.747 4.597 ( 0.000 -0.297 0.000) 0.297 4.603 ( 0.000 -3.305 0.000) 3.305 4.870 ( 0.000 4.585 0.000) 4.585 4.996 ( 0.000 -3.381 0.000) 3.381 5.048 ( 0.000 3.850 0.000) 3.850 5.120 ( 0.000 -2.717 0.000) 2.717 5.242 ( 0.000 1.994 0.000) 1.994 5.292 ( 0.000 3.613 0.000) 3.613 5.494 ( 0.000 -8.255 0.000) 8.255 5.534 ( 0.000 -5.640 0.000) 5.640 5.744 ( 0.000 0.773 0.000) 0.773 5.813 ( 0.000 2.512 0.000) 2.512 5.841 ( 0.000 1.725 0.000) 1.725 5.854 ( 0.000 -5.031 0.000) 5.031 6.054 ( 0.000 5.313 0.000) 5.313 6.074 ( 0.000 2.663 0.000) 2.663 6.097 ( 0.000 -1.666 0.000) 1.666 6.175 ( 0.000 -1.732 0.000) 1.732 6.301 ( 0.000 1.487 0.000) 1.487 6.322 ( 0.000 0.458 0.000) 0.458 6.397 ( 0.000 4.034 0.000) 4.034 6.423 ( 0.000 0.978 0.000) 0.978 6.480 ( 0.000 -0.211 0.000) 0.211 6.505 ( 0.000 4.385 0.000) 4.385 6.623 ( 0.000 -6.166 0.000) 6.166 6.838 ( 0.000 -10.377 0.000) 10.377 7.097 ( 0.000 7.888 0.000) 7.888 7.203 ( 0.000 3.289 0.000) 3.289 7.245 ( 0.000 0.649 0.000) 0.649 7.291 ( 0.000 -1.178 0.000) 1.178 ======================= Grid point 11 (8/48) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.645 ( -2.136 16.560 0.000) 16.698 0.771 ( 0.584 16.318 0.000) 16.328 0.954 ( -3.868 7.177 0.000) 8.153 0.996 ( -10.968 2.468 0.000) 11.242 1.202 ( -3.841 -6.650 0.000) 7.680 1.230 ( -3.369 -3.880 0.000) 5.139 1.283 ( 5.409 3.548 0.000) 6.469 1.317 ( -2.441 -5.500 0.000) 6.017 1.352 ( 9.733 16.053 0.000) 18.774 1.407 ( -0.443 -9.277 0.000) 9.288 1.430 ( 7.058 5.839 0.000) 9.160 1.557 ( 1.335 4.425 0.000) 4.622 1.598 ( 2.611 6.666 0.000) 7.159 1.604 ( 1.887 1.721 0.000) 2.554 1.655 ( -1.045 6.117 0.000) 6.206 1.711 ( -2.437 2.879 0.000) 3.772 1.741 ( 1.070 0.465 0.000) 1.167 1.783 ( 1.425 -0.815 0.000) 1.642 1.786 ( -2.255 5.270 0.000) 5.733 1.857 ( 1.227 -0.851 0.000) 1.493 1.882 ( 0.460 -5.267 0.000) 5.288 1.912 ( 2.421 -6.776 0.000) 7.196 1.962 ( 0.184 -6.273 0.000) 6.276 2.005 ( -2.470 0.033 0.000) 2.470 2.104 ( -4.495 9.222 0.000) 10.259 2.124 ( -4.246 -3.310 0.000) 5.383 2.193 ( -1.374 8.125 0.000) 8.241 2.195 ( -1.405 6.644 0.000) 6.791 2.227 ( 0.991 -1.201 0.000) 1.557 2.238 ( 0.680 0.763 0.000) 1.022 2.329 ( 1.328 0.312 0.000) 1.364 2.330 ( -1.398 1.090 0.000) 1.772 2.459 ( 4.666 -1.452 0.000) 4.886 2.481 ( 1.622 2.250 0.000) 2.773 2.490 ( 3.964 -11.220 0.000) 11.900 2.541 ( 0.450 -4.721 0.000) 4.742 2.569 ( -0.503 1.193 0.000) 1.295 2.717 ( -0.425 -6.176 0.000) 6.191 2.761 ( -1.920 -5.529 0.000) 5.853 2.813 ( -1.788 -8.030 0.000) 8.226 2.818 ( 2.938 0.215 0.000) 2.946 2.941 ( -1.842 9.980 0.000) 10.148 3.137 ( 1.528 -4.763 0.000) 5.002 3.194 ( -0.555 -0.232 0.000) 0.602 3.221 ( 1.666 -2.508 0.000) 3.011 3.252 ( -0.289 -1.105 0.000) 1.142 3.258 ( -1.526 -0.546 0.000) 1.620 3.315 ( -1.621 -4.686 0.000) 4.959 3.368 ( 1.533 5.876 0.000) 6.072 3.426 ( 0.020 0.280 0.000) 0.280 3.486 ( 3.582 -1.752 0.000) 3.988 3.612 ( -1.442 -4.533 0.000) 4.757 3.693 ( -2.326 1.194 0.000) 2.614 3.710 ( -1.891 -0.018 0.000) 1.891 3.753 ( 0.028 -0.810 0.000) 0.811 3.756 ( -0.523 -1.651 0.000) 1.732 3.845 ( 0.788 0.171 0.000) 0.806 3.881 ( 1.947 -0.770 0.000) 2.094 3.915 ( -2.565 1.650 0.000) 3.049 3.966 ( -1.362 -1.328 0.000) 1.903 4.256 ( 1.384 3.037 0.000) 3.337 4.305 ( 0.130 0.531 0.000) 0.547 4.321 ( -1.005 1.222 0.000) 1.582 4.361 ( -3.510 2.082 0.000) 4.080 4.513 ( 2.802 2.253 0.000) 3.596 4.583 ( -0.298 1.702 0.000) 1.728 4.603 ( 0.076 -2.707 0.000) 2.708 4.606 ( 0.740 -0.320 0.000) 0.806 4.889 ( 1.974 4.879 0.000) 5.263 5.017 ( 2.087 -3.407 0.000) 3.995 5.018 ( -3.475 4.047 0.000) 5.334 5.104 ( -1.589 -3.227 0.000) 3.597 5.214 ( -0.798 4.987 0.000) 5.050 5.273 ( -1.866 4.298 0.000) 4.686 5.507 ( 1.001 -6.611 0.000) 6.687 5.533 ( -0.180 -5.757 0.000) 5.759 5.773 ( 2.228 0.947 0.000) 2.421 5.812 ( 0.024 2.737 0.000) 2.737 5.861 ( 1.853 1.266 0.000) 2.244 5.886 ( 2.823 -5.194 0.000) 5.912 6.008 ( -3.624 6.140 0.000) 7.130 6.046 ( -2.656 1.329 0.000) 2.970 6.096 ( 0.192 -0.717 0.000) 0.742 6.175 ( -1.173 -2.768 0.000) 3.007 6.297 ( -0.376 1.324 0.000) 1.376 6.317 ( -4.292 3.756 0.000) 5.703 6.328 ( 0.651 0.209 0.000) 0.684 6.394 ( -3.289 -0.058 0.000) 3.289 6.482 ( 1.758 3.751 0.000) 4.143 6.507 ( 0.143 4.586 0.000) 4.588 6.703 ( 4.700 -7.038 0.000) 8.464 6.820 ( -1.809 -8.904 0.000) 9.086 7.125 ( 2.561 5.810 0.000) 6.350 7.205 ( -0.334 2.121 0.000) 2.147 7.255 ( 0.914 0.391 0.000) 0.995 7.287 ( -0.443 -0.925 0.000) 1.026 ======================= Grid point 12 (9/48) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.703 ( -7.174 10.120 0.000) 12.405 0.703 ( 7.174 10.120 0.000) 12.405 0.894 ( -1.337 10.258 0.000) 10.345 0.894 ( 1.337 10.258 0.000) 10.345 1.175 ( -1.244 -8.281 0.000) 8.374 1.175 ( 1.244 -8.281 0.000) 8.374 1.302 ( -0.889 -5.950 0.000) 6.017 1.302 ( 0.889 -5.950 0.000) 6.017 1.466 ( -5.117 6.352 0.000) 8.157 1.466 ( 5.117 6.352 0.000) 8.157 1.530 ( -4.825 5.709 0.000) 7.475 1.530 ( 4.825 5.709 0.000) 7.475 1.626 ( -2.028 7.624 0.000) 7.889 1.626 ( 2.028 7.624 0.000) 7.889 1.669 ( -1.706 1.906 0.000) 2.558 1.669 ( 1.706 1.906 0.000) 2.558 1.717 ( -0.448 4.166 0.000) 4.190 1.717 ( 0.448 4.166 0.000) 4.190 1.846 ( -3.586 0.110 0.000) 3.588 1.846 ( 3.586 0.110 0.000) 3.588 1.932 ( -2.519 -5.296 0.000) 5.865 1.932 ( 2.519 -5.296 0.000) 5.865 1.994 ( -0.256 -0.810 0.000) 0.850 1.994 ( 0.256 -0.810 0.000) 0.850 2.031 ( -2.460 0.296 0.000) 2.477 2.031 ( 2.460 0.296 0.000) 2.477 2.171 ( -0.263 6.716 0.000) 6.721 2.171 ( 0.263 6.716 0.000) 6.721 2.247 ( -0.506 -0.288 0.000) 0.582 2.247 ( 0.506 -0.288 0.000) 0.582 2.333 ( -0.629 0.205 0.000) 0.661 2.333 ( 0.629 0.205 0.000) 0.661 2.502 ( -0.721 -0.210 0.000) 0.751 2.502 ( 0.721 -0.210 0.000) 0.751 2.536 ( -2.969 2.462 0.000) 3.857 2.536 ( 2.969 2.462 0.000) 3.857 2.639 ( -6.785 -15.458 0.000) 16.882 2.639 ( 6.785 -15.458 0.000) 16.882 2.770 ( -2.294 -6.516 0.000) 6.908 2.770 ( 2.294 -6.516 0.000) 6.908 2.886 ( -3.655 7.676 0.000) 8.502 2.886 ( 3.655 7.676 0.000) 8.502 3.171 ( -1.813 -1.690 0.000) 2.479 3.171 ( 1.813 -1.690 0.000) 2.479 3.240 ( -0.219 -0.503 0.000) 0.549 3.240 ( 0.219 -0.503 0.000) 0.549 3.274 ( -2.494 -4.129 0.000) 4.823 3.274 ( 2.494 -4.129 0.000) 4.823 3.406 ( -2.051 3.570 0.000) 4.118 3.406 ( 2.051 3.570 0.000) 4.118 3.560 ( -3.755 -2.768 0.000) 4.665 3.560 ( 3.755 -2.768 0.000) 4.665 3.679 ( -0.894 0.433 0.000) 0.993 3.679 ( 0.894 0.433 0.000) 0.993 3.750 ( -0.045 -1.968 0.000) 1.969 3.750 ( 0.045 -1.968 0.000) 1.969 3.869 ( -1.975 1.351 0.000) 2.393 3.869 ( 1.975 1.351 0.000) 2.393 3.926 ( -2.477 -1.931 0.000) 3.141 3.926 ( 2.477 -1.931 0.000) 3.141 4.294 ( -2.391 3.446 0.000) 4.194 4.294 ( 2.391 3.446 0.000) 4.194 4.311 ( -0.832 0.466 0.000) 0.953 4.311 ( 0.832 0.466 0.000) 0.953 4.562 ( -1.966 1.711 0.000) 2.607 4.562 ( 1.966 1.711 0.000) 2.607 4.608 ( -0.374 -1.431 0.000) 1.479 4.608 ( 0.374 -1.431 0.000) 1.479 4.943 ( -3.622 5.087 0.000) 6.245 4.943 ( 3.622 5.087 0.000) 6.245 5.064 ( -2.491 -3.441 0.000) 4.248 5.064 ( 2.491 -3.441 0.000) 4.248 5.232 ( -2.079 5.573 0.000) 5.948 5.232 ( 2.079 5.573 0.000) 5.948 5.525 ( -0.741 -5.865 0.000) 5.912 5.525 ( 0.741 -5.865 0.000) 5.912 5.806 ( -0.955 2.172 0.000) 2.373 5.806 ( 0.955 2.172 0.000) 2.373 5.903 ( -2.064 -0.502 0.000) 2.124 5.903 ( 2.064 -0.502 0.000) 2.124 5.988 ( -2.599 2.001 0.000) 3.280 5.988 ( 2.599 2.001 0.000) 3.280 6.123 ( -2.848 -1.193 0.000) 3.087 6.123 ( 2.848 -1.193 0.000) 3.087 6.288 ( -0.307 1.908 0.000) 1.933 6.288 ( 0.307 1.908 0.000) 1.933 6.349 ( -1.582 -0.135 0.000) 1.587 6.349 ( 1.582 -0.135 0.000) 1.587 6.505 ( -0.544 4.596 0.000) 4.628 6.505 ( 0.544 4.596 0.000) 4.628 6.774 ( -2.994 -7.330 0.000) 7.918 6.774 ( 2.994 -7.330 0.000) 7.918 7.177 ( -2.485 2.844 0.000) 3.777 7.177 ( 2.485 2.844 0.000) 3.777 7.274 ( -0.911 -0.294 0.000) 0.957 7.274 ( 0.911 -0.294 0.000) 0.957 ======================= Grid point 15 (10/48) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.000 ( 0.000 -10.105 0.000) 10.105 1.000 ( 0.000 10.105 0.000) 10.105 1.073 ( 0.000 -13.669 0.000) 13.669 1.073 ( 0.000 13.669 0.000) 13.669 1.205 ( 0.000 -3.870 0.000) 3.870 1.205 ( 0.000 3.870 0.000) 3.870 1.216 ( 0.000 -2.104 0.000) 2.104 1.216 ( 0.000 2.104 0.000) 2.104 1.382 ( 0.000 -9.001 0.000) 9.001 1.382 ( 0.000 9.001 0.000) 9.001 1.518 ( 0.000 -7.240 0.000) 7.240 1.518 ( 0.000 7.240 0.000) 7.240 1.585 ( 0.000 -5.402 0.000) 5.402 1.585 ( 0.000 5.402 0.000) 5.402 1.634 ( 0.000 -11.435 0.000) 11.435 1.634 ( 0.000 11.435 0.000) 11.435 1.791 ( 0.000 -4.686 0.000) 4.686 1.791 ( 0.000 4.686 0.000) 4.686 1.849 ( 0.000 -5.288 0.000) 5.288 1.849 ( 0.000 5.288 0.000) 5.288 1.980 ( 0.000 -10.463 0.000) 10.463 1.980 ( 0.000 10.463 0.000) 10.463 1.994 ( 0.000 -7.843 0.000) 7.843 1.994 ( 0.000 7.843 0.000) 7.843 2.020 ( 0.000 -3.849 0.000) 3.849 2.020 ( 0.000 3.849 0.000) 3.849 2.206 ( 0.000 -0.088 0.000) 0.088 2.206 ( 0.000 0.088 0.000) 0.088 2.231 ( 0.000 -1.653 0.000) 1.653 2.231 ( 0.000 1.653 0.000) 1.653 2.364 ( 0.000 -7.128 0.000) 7.128 2.364 ( 0.000 7.128 0.000) 7.128 2.471 ( 0.000 -0.850 0.000) 0.850 2.471 ( 0.000 0.850 0.000) 0.850 2.589 ( 0.000 -0.577 0.000) 0.577 2.589 ( 0.000 0.577 0.000) 0.577 2.595 ( 0.000 -14.179 0.000) 14.179 2.595 ( 0.000 14.179 0.000) 14.179 2.622 ( 0.000 -2.362 0.000) 2.362 2.622 ( 0.000 2.362 0.000) 2.362 2.926 ( 0.000 -11.046 0.000) 11.046 2.926 ( 0.000 11.046 0.000) 11.046 3.143 ( 0.000 -7.579 0.000) 7.579 3.143 ( 0.000 7.579 0.000) 7.579 3.224 ( 0.000 -1.822 0.000) 1.822 3.224 ( 0.000 1.822 0.000) 1.822 3.266 ( 0.000 -0.638 0.000) 0.638 3.266 ( 0.000 0.638 0.000) 0.638 3.427 ( 0.000 -0.741 0.000) 0.741 3.427 ( 0.000 0.741 0.000) 0.741 3.493 ( 0.000 -7.795 0.000) 7.795 3.493 ( 0.000 7.795 0.000) 7.795 3.735 ( 0.000 -1.136 0.000) 1.136 3.735 ( 0.000 1.136 0.000) 1.136 3.741 ( 0.000 -0.912 0.000) 0.912 3.741 ( 0.000 0.912 0.000) 0.912 3.852 ( 0.000 -1.374 0.000) 1.374 3.852 ( 0.000 1.374 0.000) 1.374 3.966 ( 0.000 -0.649 0.000) 0.649 3.966 ( 0.000 0.649 0.000) 0.649 4.288 ( 0.000 -2.034 0.000) 2.034 4.288 ( 0.000 2.034 0.000) 2.034 4.378 ( 0.000 -2.943 0.000) 2.943 4.378 ( 0.000 2.943 0.000) 2.943 4.538 ( 0.000 -3.389 0.000) 3.389 4.538 ( 0.000 3.389 0.000) 3.389 4.601 ( 0.000 -0.102 0.000) 0.102 4.601 ( 0.000 0.102 0.000) 0.102 4.940 ( 0.000 -2.974 0.000) 2.974 4.940 ( 0.000 2.974 0.000) 2.974 5.102 ( 0.000 -0.658 0.000) 0.658 5.102 ( 0.000 0.658 0.000) 0.658 5.328 ( 0.000 -8.014 0.000) 8.014 5.328 ( 0.000 8.014 0.000) 8.014 5.406 ( 0.000 -7.405 0.000) 7.405 5.406 ( 0.000 7.405 0.000) 7.405 5.779 ( 0.000 -2.929 0.000) 2.929 5.779 ( 0.000 2.929 0.000) 2.929 5.845 ( 0.000 -0.963 0.000) 0.963 5.845 ( 0.000 0.963 0.000) 0.963 6.090 ( 0.000 -0.234 0.000) 0.234 6.090 ( 0.000 0.234 0.000) 0.234 6.132 ( 0.000 -3.039 0.000) 3.039 6.132 ( 0.000 3.039 0.000) 3.039 6.321 ( 0.000 -0.557 0.000) 0.557 6.321 ( 0.000 0.557 0.000) 0.557 6.439 ( 0.000 -0.313 0.000) 0.313 6.439 ( 0.000 0.313 0.000) 0.313 6.515 ( 0.000 -4.804 0.000) 4.804 6.515 ( 0.000 4.804 0.000) 4.804 6.642 ( 0.000 -9.684 0.000) 9.684 6.642 ( 0.000 9.684 0.000) 9.684 7.230 ( 0.000 -5.460 0.000) 5.460 7.230 ( 0.000 5.460 0.000) 5.460 7.244 ( 0.000 -1.036 0.000) 1.036 7.244 ( 0.000 1.036 0.000) 1.036 ======================= Grid point 17 (11/48) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.938 ( -4.204 -12.572 0.000) 13.257 0.938 ( -4.204 12.572 0.000) 13.257 1.004 ( -6.124 -7.036 0.000) 9.328 1.004 ( -6.124 7.036 0.000) 9.328 1.168 ( -2.231 -7.883 0.000) 8.193 1.168 ( -2.231 7.883 0.000) 8.193 1.189 ( -2.487 -5.629 0.000) 6.153 1.189 ( -2.487 5.629 0.000) 6.153 1.451 ( 6.184 -6.760 0.000) 9.162 1.451 ( 6.184 6.760 0.000) 9.162 1.541 ( 3.038 -5.012 0.000) 5.861 1.541 ( 3.038 5.012 0.000) 5.861 1.674 ( 5.007 -4.781 0.000) 6.923 1.674 ( 5.007 4.781 0.000) 6.923 1.679 ( 3.562 -9.904 0.000) 10.525 1.679 ( 3.562 9.904 0.000) 10.525 1.765 ( -1.508 -2.936 0.000) 3.301 1.765 ( -1.508 2.936 0.000) 3.301 1.856 ( 0.854 -2.821 0.000) 2.947 1.856 ( 0.854 2.821 0.000) 2.947 1.869 ( -7.408 -2.040 0.000) 7.684 1.869 ( -7.408 2.040 0.000) 7.684 1.992 ( -2.914 -5.334 0.000) 6.078 1.992 ( -2.914 5.334 0.000) 6.078 2.091 ( 7.082 -17.129 0.000) 18.535 2.091 ( 7.082 17.129 0.000) 18.535 2.204 ( 0.136 -1.826 0.000) 1.831 2.204 ( 0.136 1.826 0.000) 1.831 2.263 ( 1.850 -0.952 0.000) 2.081 2.263 ( 1.850 0.952 0.000) 2.081 2.380 ( 0.843 -4.398 0.000) 4.478 2.380 ( 0.843 4.398 0.000) 4.478 2.466 ( -0.348 -5.478 0.000) 5.489 2.466 ( -0.348 5.478 0.000) 5.489 2.514 ( -6.414 -9.325 0.000) 11.318 2.514 ( -6.414 9.325 0.000) 11.318 2.598 ( 0.342 -12.029 0.000) 12.034 2.598 ( 0.342 12.029 0.000) 12.034 2.618 ( -0.262 -4.704 0.000) 4.711 2.618 ( -0.262 4.704 0.000) 4.711 2.979 ( 4.527 -10.172 0.000) 11.134 2.979 ( 4.527 10.172 0.000) 11.134 3.126 ( -1.947 -8.095 0.000) 8.326 3.126 ( -1.947 8.095 0.000) 8.326 3.225 ( 0.131 -1.394 0.000) 1.400 3.225 ( 0.131 1.394 0.000) 1.400 3.252 ( -1.157 -0.646 0.000) 1.325 3.252 ( -1.157 0.646 0.000) 1.325 3.450 ( 2.121 -1.908 0.000) 2.853 3.450 ( 2.121 1.908 0.000) 2.853 3.496 ( 0.134 -7.066 0.000) 7.067 3.496 ( 0.134 7.066 0.000) 7.067 3.720 ( -1.264 -1.996 0.000) 2.363 3.720 ( -1.264 1.996 0.000) 2.363 3.726 ( -1.358 -1.451 0.000) 1.988 3.726 ( -1.358 1.451 0.000) 1.988 3.864 ( 1.173 -1.248 0.000) 1.713 3.864 ( 1.173 1.248 0.000) 1.713 3.941 ( -2.267 -1.244 0.000) 2.586 3.941 ( -2.267 1.244 0.000) 2.586 4.300 ( 1.022 -1.347 0.000) 1.691 4.300 ( 1.022 1.347 0.000) 1.691 4.356 ( -1.889 -1.960 0.000) 2.722 4.356 ( -1.889 1.960 0.000) 2.722 4.553 ( 1.465 -2.344 0.000) 2.764 4.553 ( 1.465 2.344 0.000) 2.764 4.601 ( -0.270 -0.588 0.000) 0.647 4.601 ( -0.270 0.588 0.000) 0.647 4.961 ( 2.123 -2.987 0.000) 3.665 4.961 ( 2.123 2.987 0.000) 3.665 5.069 ( -2.860 -1.399 0.000) 3.184 5.069 ( -2.860 1.399 0.000) 3.184 5.351 ( 1.796 -9.128 0.000) 9.303 5.351 ( 1.796 9.128 0.000) 9.303 5.399 ( -0.712 -7.953 0.000) 7.985 5.399 ( -0.712 7.953 0.000) 7.985 5.808 ( 2.606 -2.918 0.000) 3.912 5.808 ( 2.606 2.918 0.000) 3.912 5.853 ( 0.626 -1.652 0.000) 1.766 5.853 ( 0.626 1.652 0.000) 1.766 6.074 ( -1.319 -1.851 0.000) 2.273 6.074 ( -1.319 1.851 0.000) 2.273 6.107 ( -2.433 -4.405 0.000) 5.032 6.107 ( -2.433 4.405 0.000) 5.032 6.321 ( 0.080 -0.942 0.000) 0.945 6.321 ( 0.080 0.942 0.000) 0.945 6.373 ( -3.695 -2.087 0.000) 4.243 6.373 ( -3.695 2.087 0.000) 4.243 6.574 ( 3.401 -6.066 0.000) 6.954 6.574 ( 3.401 6.066 0.000) 6.954 6.639 ( -0.383 -9.096 0.000) 9.104 6.639 ( -0.383 9.096 0.000) 9.104 7.235 ( 0.469 -4.734 0.000) 4.757 7.235 ( 0.469 4.734 0.000) 4.757 7.246 ( 0.129 -1.503 0.000) 1.508 7.246 ( 0.129 1.503 0.000) 1.508 ======================= Grid point 19 (12/48) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( -2.147 -10.577 0.000) 10.792 0.911 ( 2.147 -10.577 0.000) 10.792 0.911 ( -2.147 10.577 0.000) 10.792 0.911 ( 2.147 10.577 0.000) 10.792 1.153 ( -0.767 -8.519 0.000) 8.554 1.153 ( 0.767 -8.519 0.000) 8.554 1.153 ( -0.767 8.519 0.000) 8.554 1.153 ( 0.767 8.519 0.000) 8.554 1.560 ( -3.484 -3.961 0.000) 5.275 1.560 ( 3.484 -3.961 0.000) 5.275 1.560 ( -3.484 3.961 0.000) 5.275 1.560 ( 3.484 3.961 0.000) 5.275 1.715 ( -1.843 -1.822 0.000) 2.592 1.715 ( 1.843 -1.822 0.000) 2.592 1.715 ( -1.843 1.822 0.000) 2.592 1.715 ( 1.843 1.822 0.000) 2.592 1.764 ( -0.894 -6.128 0.000) 6.193 1.764 ( 0.894 -6.128 0.000) 6.193 1.764 ( -0.894 6.128 0.000) 6.193 1.764 ( 0.894 6.128 0.000) 6.193 1.913 ( -4.797 -4.048 0.000) 6.277 1.913 ( 4.797 -4.048 0.000) 6.277 1.913 ( -4.797 4.048 0.000) 6.277 1.913 ( 4.797 4.048 0.000) 6.277 2.202 ( -1.910 -7.489 0.000) 7.729 2.202 ( 1.910 -7.489 0.000) 7.729 2.202 ( -1.910 7.489 0.000) 7.729 2.202 ( 1.910 7.489 0.000) 7.729 2.319 ( -5.963 -10.177 0.000) 11.795 2.319 ( 5.963 -10.177 0.000) 11.795 2.319 ( -5.963 10.177 0.000) 11.795 2.319 ( 5.963 10.177 0.000) 11.795 2.455 ( -0.535 -6.448 0.000) 6.470 2.455 ( 0.535 -6.448 0.000) 6.470 2.455 ( -0.535 6.448 0.000) 6.470 2.455 ( 0.535 6.448 0.000) 6.470 2.609 ( -0.715 -6.596 0.000) 6.634 2.609 ( 0.715 -6.596 0.000) 6.634 2.609 ( -0.715 6.596 0.000) 6.634 2.609 ( 0.715 6.596 0.000) 6.634 3.066 ( -4.184 -9.069 0.000) 9.988 3.066 ( 4.184 -9.069 0.000) 9.988 3.066 ( -4.184 9.069 0.000) 9.988 3.066 ( 4.184 9.069 0.000) 9.988 3.232 ( -0.756 -0.505 0.000) 0.910 3.232 ( 0.756 -0.505 0.000) 0.910 3.232 ( -0.756 0.505 0.000) 0.910 3.232 ( 0.756 0.505 0.000) 0.910 3.487 ( -1.299 -4.573 0.000) 4.754 3.487 ( 1.299 -4.573 0.000) 4.754 3.487 ( -1.299 4.573 0.000) 4.754 3.487 ( 1.299 4.573 0.000) 4.754 3.706 ( -0.239 -2.282 0.000) 2.295 3.706 ( 0.239 -2.282 0.000) 2.295 3.706 ( -0.239 2.282 0.000) 2.295 3.706 ( 0.239 2.282 0.000) 2.295 3.896 ( -2.191 -1.441 0.000) 2.623 3.896 ( 2.191 -1.441 0.000) 2.623 3.896 ( -2.191 1.441 0.000) 2.623 3.896 ( 2.191 1.441 0.000) 2.623 4.323 ( -1.446 -0.232 0.000) 1.464 4.323 ( -1.446 0.232 0.000) 1.464 4.323 ( 1.446 -0.232 0.000) 1.464 4.323 ( 1.446 0.232 0.000) 1.464 4.584 ( -1.446 -1.035 0.000) 1.778 4.584 ( 1.446 -1.035 0.000) 1.778 4.584 ( -1.446 1.035 0.000) 1.778 4.584 ( 1.446 1.035 0.000) 1.778 5.012 ( -2.962 -2.617 0.000) 3.953 5.012 ( 2.962 -2.617 0.000) 3.953 5.012 ( -2.962 2.617 0.000) 3.953 5.012 ( 2.962 2.617 0.000) 3.953 5.381 ( -1.263 -8.948 0.000) 9.037 5.381 ( 1.263 -8.948 0.000) 9.037 5.381 ( -1.263 8.948 0.000) 9.037 5.381 ( 1.263 8.948 0.000) 9.037 5.852 ( -1.296 -2.929 0.000) 3.203 5.852 ( 1.296 -2.929 0.000) 3.203 5.852 ( -1.296 2.929 0.000) 3.203 5.852 ( 1.296 2.929 0.000) 3.203 6.065 ( -1.045 -4.398 0.000) 4.521 6.065 ( 1.045 -4.398 0.000) 4.521 6.065 ( -1.045 4.398 0.000) 4.521 6.065 ( 1.045 4.398 0.000) 4.521 6.329 ( -1.077 -1.850 0.000) 2.141 6.329 ( 1.077 -1.850 0.000) 2.141 6.329 ( -1.077 1.850 0.000) 2.141 6.329 ( 1.077 1.850 0.000) 2.141 6.621 ( -1.598 -7.707 0.000) 7.871 6.621 ( 1.598 -7.707 0.000) 7.871 6.621 ( -1.598 7.707 0.000) 7.871 6.621 ( 1.598 7.707 0.000) 7.871 7.244 ( -0.372 -3.011 0.000) 3.034 7.244 ( 0.372 -3.011 0.000) 3.034 7.244 ( -0.372 3.011 0.000) 3.034 7.244 ( 0.372 3.011 0.000) 3.034 ======================= Grid point 35 (13/48) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.281 ( 0.000 0.000 13.248) 13.248 0.414 ( 0.000 0.000 19.606) 19.606 0.547 ( 0.000 0.000 26.136) 26.136 0.938 ( 0.000 0.000 4.065) 4.065 1.030 ( 0.000 0.000 -4.206) 4.206 1.095 ( 0.000 0.000 3.212) 3.212 1.152 ( 0.000 0.000 -0.259) 0.259 1.283 ( 0.000 0.000 -1.247) 1.247 1.326 ( 0.000 0.000 -2.221) 2.221 1.369 ( 0.000 0.000 -0.554) 0.554 1.403 ( 0.000 0.000 1.637) 1.637 1.464 ( 0.000 0.000 2.516) 2.516 1.542 ( 0.000 0.000 -0.294) 0.294 1.594 ( 0.000 0.000 5.224) 5.224 1.736 ( 0.000 0.000 -4.329) 4.329 1.737 ( 0.000 0.000 -3.627) 3.627 1.774 ( 0.000 0.000 0.425) 0.425 1.788 ( 0.000 0.000 -6.436) 6.436 1.812 ( 0.000 0.000 3.058) 3.058 1.849 ( 0.000 0.000 0.650) 0.650 1.907 ( 0.000 0.000 -0.140) 0.140 1.915 ( 0.000 0.000 -6.881) 6.881 1.962 ( 0.000 0.000 -1.827) 1.827 2.025 ( 0.000 0.000 0.162) 0.162 2.042 ( 0.000 0.000 -0.291) 0.291 2.077 ( 0.000 0.000 4.333) 4.333 2.152 ( 0.000 0.000 -1.456) 1.456 2.245 ( 0.000 0.000 2.353) 2.353 2.247 ( 0.000 0.000 -4.452) 4.452 2.299 ( 0.000 0.000 -5.003) 5.003 2.331 ( 0.000 0.000 5.463) 5.463 2.392 ( 0.000 0.000 0.708) 0.708 2.420 ( 0.000 0.000 0.058) 0.058 2.442 ( 0.000 0.000 -1.706) 1.706 2.464 ( 0.000 0.000 -5.287) 5.287 2.501 ( 0.000 0.000 -0.774) 0.774 2.603 ( 0.000 0.000 2.501) 2.501 2.721 ( 0.000 0.000 1.714) 1.714 2.823 ( 0.000 0.000 -4.821) 4.821 2.891 ( 0.000 0.000 1.018) 1.018 3.016 ( 0.000 0.000 1.468) 1.468 3.019 ( 0.000 0.000 -1.918) 1.918 3.161 ( 0.000 0.000 -0.902) 0.902 3.177 ( 0.000 0.000 -3.268) 3.268 3.179 ( 0.000 0.000 2.262) 2.262 3.320 ( 0.000 0.000 0.705) 0.705 3.331 ( 0.000 0.000 -0.514) 0.514 3.418 ( 0.000 0.000 3.676) 3.676 3.445 ( 0.000 0.000 -2.679) 2.679 3.451 ( 0.000 0.000 -3.346) 3.346 3.454 ( 0.000 0.000 -0.283) 0.283 3.618 ( 0.000 0.000 4.167) 4.167 3.661 ( 0.000 0.000 0.427) 0.427 3.727 ( 0.000 0.000 -1.992) 1.992 3.751 ( 0.000 0.000 -2.113) 2.113 3.779 ( 0.000 0.000 -2.172) 2.172 3.824 ( 0.000 0.000 1.841) 1.841 3.829 ( 0.000 0.000 -0.163) 0.163 3.856 ( 0.000 0.000 1.217) 1.217 3.956 ( 0.000 0.000 -2.547) 2.547 4.058 ( 0.000 0.000 -0.479) 0.479 4.218 ( 0.000 0.000 -0.487) 0.487 4.233 ( 0.000 0.000 -2.823) 2.823 4.334 ( 0.000 0.000 -3.390) 3.390 4.447 ( 0.000 0.000 0.793) 0.793 4.512 ( 0.000 0.000 -2.711) 2.711 4.648 ( 0.000 0.000 2.063) 2.063 4.665 ( 0.000 0.000 -0.294) 0.294 4.773 ( 0.000 0.000 2.845) 2.845 4.775 ( 0.000 0.000 3.713) 3.713 5.093 ( 0.000 0.000 -1.657) 1.657 5.183 ( 0.000 0.000 -6.611) 6.611 5.217 ( 0.000 0.000 2.165) 2.165 5.369 ( 0.000 0.000 -0.124) 0.124 5.673 ( 0.000 0.000 0.026) 0.026 5.682 ( 0.000 0.000 -0.000) 0.000 5.687 ( 0.000 0.000 0.579) 0.579 5.691 ( 0.000 0.000 0.439) 0.439 5.708 ( 0.000 0.000 0.076) 0.076 5.771 ( 0.000 0.000 1.665) 1.665 5.821 ( 0.000 0.000 -2.041) 2.041 5.929 ( 0.000 0.000 -1.713) 1.713 6.085 ( 0.000 0.000 4.342) 4.342 6.199 ( 0.000 0.000 -0.563) 0.563 6.204 ( 0.000 0.000 -0.569) 0.569 6.255 ( 0.000 0.000 1.009) 1.009 6.262 ( 0.000 0.000 -1.536) 1.536 6.426 ( 0.000 0.000 1.882) 1.882 6.446 ( 0.000 0.000 1.458) 1.458 6.670 ( 0.000 0.000 12.866) 12.866 6.809 ( 0.000 0.000 1.738) 1.738 6.925 ( 0.000 0.000 0.044) 0.044 6.954 ( 0.000 0.000 -5.694) 5.694 7.228 ( 0.000 0.000 0.621) 0.621 7.274 ( 0.000 0.000 -1.113) 1.113 7.480 ( 0.000 0.000 -3.596) 3.596 ======================= Grid point 36 (14/48) ======================= q-point: ( 0.25 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.407 ( 10.110 0.000 9.604) 13.944 0.539 ( 11.378 0.000 14.253) 18.238 0.661 ( 8.132 0.000 18.734) 20.423 0.859 ( -3.962 0.000 6.863) 7.924 1.025 ( -10.848 0.000 3.164) 11.300 1.056 ( 1.900 0.000 -3.652) 4.116 1.211 ( 9.245 0.000 1.090) 9.309 1.308 ( 0.497 0.000 -1.932) 1.995 1.325 ( -0.342 0.000 -1.836) 1.868 1.369 ( 1.347 0.000 -1.301) 1.873 1.417 ( 0.267 0.000 -0.352) 0.442 1.493 ( 3.169 0.000 3.461) 4.692 1.513 ( -8.109 0.000 2.818) 8.585 1.588 ( -2.286 0.000 -6.043) 6.461 1.605 ( 0.306 0.000 5.215) 5.224 1.652 ( -8.344 0.000 -4.230) 9.355 1.768 ( -0.545 0.000 0.011) 0.545 1.769 ( -2.086 0.000 -2.878) 3.555 1.803 ( -0.623 0.000 2.329) 2.410 1.832 ( -1.518 0.000 0.431) 1.578 1.864 ( -2.991 0.000 0.833) 3.105 1.881 ( -4.045 0.000 -5.476) 6.808 1.981 ( 1.979 0.000 -2.787) 3.418 2.055 ( -1.208 0.000 -0.670) 1.382 2.087 ( 5.316 0.000 0.125) 5.318 2.141 ( 3.781 0.000 0.573) 3.824 2.199 ( 3.663 0.000 0.069) 3.664 2.254 ( -0.485 0.000 -5.198) 5.220 2.290 ( 1.857 0.000 -0.203) 1.868 2.302 ( 0.639 0.000 -3.166) 3.230 2.345 ( -2.249 0.000 -0.946) 2.439 2.369 ( 3.264 0.000 4.572) 5.618 2.374 ( -3.126 0.000 -0.196) 3.132 2.459 ( 1.069 0.000 -1.787) 2.083 2.501 ( -0.336 0.000 -1.526) 1.563 2.517 ( -2.915 0.000 2.415) 3.786 2.537 ( 2.676 0.000 -1.645) 3.141 2.682 ( -2.670 0.000 -1.132) 2.900 2.894 ( 4.655 0.000 -3.305) 5.709 2.911 ( 1.932 0.000 0.686) 2.050 2.997 ( -1.958 0.000 -1.264) 2.330 3.009 ( -1.243 0.000 0.105) 1.247 3.158 ( -0.095 0.000 -1.388) 1.391 3.170 ( -0.542 0.000 -1.451) 1.549 3.212 ( 3.066 0.000 2.005) 3.664 3.282 ( -2.021 0.000 0.924) 2.223 3.296 ( -2.534 0.000 -0.401) 2.565 3.357 ( -3.884 0.000 1.630) 4.212 3.394 ( 1.360 0.000 -0.080) 1.362 3.505 ( 3.776 0.000 -0.474) 3.806 3.511 ( -1.339 0.000 -0.663) 1.494 3.615 ( 2.150 0.000 2.552) 3.337 3.637 ( -2.413 0.000 0.138) 2.417 3.732 ( 0.536 0.000 -1.657) 1.741 3.746 ( -3.253 0.000 -1.897) 3.766 3.767 ( -0.977 0.000 -1.327) 1.648 3.834 ( 0.793 0.000 1.112) 1.366 3.854 ( -0.190 0.000 1.065) 1.082 3.878 ( 4.106 0.000 -4.828) 6.338 3.957 ( -0.304 0.000 -3.623) 3.635 4.072 ( 1.407 0.000 -0.573) 1.519 4.165 ( -3.130 0.000 -1.063) 3.305 4.276 ( 2.214 0.000 -2.379) 3.250 4.328 ( -0.597 0.000 -3.258) 3.312 4.449 ( 0.675 0.000 0.573) 0.885 4.493 ( -1.126 0.000 -0.478) 1.224 4.653 ( 1.132 0.000 2.290) 2.554 4.701 ( 0.622 0.000 1.673) 1.785 4.774 ( 0.105 0.000 3.006) 3.008 4.775 ( 0.053 0.000 3.591) 3.592 5.044 ( -0.838 0.000 -2.484) 2.622 5.149 ( -3.349 0.000 -5.741) 6.647 5.245 ( 2.359 0.000 2.290) 3.288 5.347 ( -2.283 0.000 1.180) 2.570 5.674 ( 0.168 0.000 0.083) 0.188 5.681 ( -0.070 0.000 0.129) 0.146 5.687 ( -0.003 0.000 0.430) 0.430 5.690 ( -0.100 0.000 0.400) 0.413 5.744 ( 3.528 0.000 -0.423) 3.553 5.797 ( 3.262 0.000 1.288) 3.507 5.877 ( -0.938 0.000 -2.635) 2.797 5.940 ( -0.311 0.000 -0.585) 0.663 6.134 ( 3.992 0.000 -0.639) 4.043 6.208 ( 0.887 0.000 -0.705) 1.133 6.214 ( -1.285 0.000 -0.453) 1.362 6.243 ( 3.177 0.000 0.215) 3.184 6.252 ( -0.940 0.000 -1.393) 1.681 6.425 ( -1.674 0.000 1.912) 2.541 6.434 ( 0.615 0.000 2.411) 2.488 6.569 ( -6.893 0.000 8.387) 10.856 6.824 ( 1.013 0.000 2.225) 2.445 6.885 ( -2.252 0.000 0.503) 2.308 7.066 ( 7.491 0.000 -3.319) 8.193 7.223 ( -0.705 0.000 0.080) 0.710 7.281 ( 0.922 0.000 -0.783) 1.210 7.419 ( -4.927 0.000 -0.457) 4.948 ======================= Grid point 37 (15/48) ======================= q-point: (-0.50 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( -9.708 0.000 9.524) 13.599 0.604 ( 9.708 0.000 9.524) 13.599 0.786 ( -13.546 0.000 7.908) 15.685 0.786 ( 13.546 0.000 7.908) 15.685 0.984 ( -10.257 0.000 5.187) 11.494 0.984 ( 10.257 0.000 5.187) 11.494 1.314 ( -0.511 0.000 -1.558) 1.639 1.314 ( 0.511 0.000 -1.558) 1.639 1.394 ( -8.599 0.000 -0.478) 8.612 1.394 ( 8.599 0.000 -0.478) 8.612 1.403 ( -1.578 0.000 -1.691) 2.313 1.403 ( 1.578 0.000 -1.691) 2.313 1.526 ( -3.916 0.000 -4.408) 5.896 1.526 ( 3.916 0.000 -4.408) 5.896 1.569 ( -3.955 0.000 4.143) 5.728 1.569 ( 3.955 0.000 4.143) 5.728 1.777 ( -1.681 0.000 0.307) 1.708 1.777 ( 1.681 0.000 0.307) 1.708 1.795 ( -4.101 0.000 -1.933) 4.534 1.795 ( 4.101 0.000 -1.933) 4.534 1.825 ( -1.026 0.000 1.731) 2.013 1.825 ( 1.026 0.000 1.731) 2.013 2.023 ( -2.065 0.000 -3.775) 4.302 2.023 ( 2.065 0.000 -3.775) 4.302 2.194 ( -5.235 0.000 -1.831) 5.546 2.194 ( 5.235 0.000 -1.831) 5.546 2.225 ( -4.084 0.000 2.648) 4.867 2.225 ( 4.084 0.000 2.648) 4.867 2.282 ( -3.362 0.000 -1.345) 3.621 2.282 ( 3.362 0.000 -1.345) 3.621 2.328 ( -1.818 0.000 -2.085) 2.767 2.328 ( 1.818 0.000 -2.085) 2.767 2.452 ( -3.396 0.000 3.006) 4.536 2.452 ( 3.396 0.000 3.006) 4.536 2.483 ( -1.358 0.000 -2.101) 2.502 2.483 ( 1.358 0.000 -2.101) 2.502 2.621 ( -3.880 0.000 -2.276) 4.498 2.621 ( 3.880 0.000 -2.276) 4.498 2.955 ( -2.413 0.000 -0.200) 2.421 2.955 ( 2.413 0.000 -0.200) 2.421 2.967 ( -2.995 0.000 -2.651) 4.000 2.967 ( 2.995 0.000 -2.651) 4.000 3.161 ( -0.442 0.000 -1.258) 1.334 3.161 ( 0.442 0.000 -1.258) 1.334 3.266 ( -0.299 0.000 -0.243) 0.386 3.266 ( 0.299 0.000 -0.243) 0.386 3.282 ( -3.967 0.000 1.782) 4.349 3.282 ( 3.967 0.000 1.782) 4.349 3.452 ( -3.877 0.000 1.191) 4.056 3.452 ( 3.877 0.000 1.191) 4.056 3.577 ( -3.660 0.000 -0.233) 3.668 3.577 ( 3.660 0.000 -0.233) 3.668 3.675 ( -3.691 0.000 -0.446) 3.717 3.675 ( 3.691 0.000 -0.446) 3.717 3.747 ( -1.016 0.000 -1.133) 1.521 3.747 ( 1.016 0.000 -1.133) 1.521 3.847 ( -0.546 0.000 0.856) 1.016 3.847 ( 0.546 0.000 0.856) 1.016 3.936 ( -2.015 0.000 -4.984) 5.376 3.936 ( 2.015 0.000 -4.984) 5.376 4.110 ( -2.566 0.000 -0.802) 2.688 4.110 ( 2.566 0.000 -0.802) 2.688 4.310 ( -1.345 0.000 -2.882) 3.180 4.310 ( 1.345 0.000 -2.882) 3.180 4.470 ( -1.317 0.000 0.230) 1.337 4.470 ( 1.317 0.000 0.230) 1.337 4.683 ( -1.773 0.000 3.278) 3.726 4.683 ( 1.773 0.000 3.278) 3.726 4.776 ( -0.044 0.000 3.318) 3.318 4.776 ( 0.044 0.000 3.318) 3.318 5.079 ( -3.506 0.000 -5.291) 6.347 5.079 ( 3.506 0.000 -5.291) 6.347 5.295 ( -2.858 0.000 2.344) 3.697 5.295 ( 2.858 0.000 2.344) 3.697 5.678 ( -0.226 0.000 0.197) 0.299 5.678 ( 0.226 0.000 0.197) 0.299 5.688 ( -0.122 0.000 0.323) 0.346 5.688 ( 0.122 0.000 0.323) 0.346 5.818 ( -3.595 0.000 -1.262) 3.810 5.818 ( 3.595 0.000 -1.262) 3.810 5.883 ( -4.318 0.000 1.220) 4.487 5.883 ( 4.318 0.000 1.220) 4.487 6.178 ( -1.620 0.000 -0.581) 1.721 6.178 ( 1.620 0.000 -0.581) 1.721 6.230 ( -1.293 0.000 -1.049) 1.664 6.230 ( 1.293 0.000 -1.049) 1.664 6.359 ( -5.776 0.000 1.281) 5.916 6.359 ( 5.776 0.000 1.281) 5.916 6.467 ( -3.183 0.000 3.080) 4.429 6.467 ( 3.183 0.000 3.080) 4.429 6.848 ( -1.583 0.000 1.728) 2.343 6.848 ( 1.583 0.000 1.728) 2.343 7.183 ( -4.067 0.000 -1.715) 4.414 7.183 ( 4.067 0.000 -1.715) 4.414 7.326 ( -4.084 0.000 0.272) 4.093 7.326 ( 4.084 0.000 0.272) 4.093 ======================= Grid point 40 (16/48) ======================= q-point: ( 0.00 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.431 ( 0.000 10.794 10.433) 15.011 0.447 ( 0.000 14.307 7.728) 16.261 0.896 ( 0.000 22.074 15.581) 27.019 0.972 ( 0.000 5.723 4.992) 7.594 1.065 ( 0.000 3.497 -3.603) 5.021 1.120 ( 0.000 2.896 3.163) 4.289 1.300 ( 0.000 7.237 0.701) 7.271 1.315 ( 0.000 -0.843 -2.565) 2.700 1.315 ( 0.000 2.710 -0.933) 2.866 1.340 ( 0.000 2.197 -0.983) 2.407 1.418 ( 0.000 0.895 -0.641) 1.101 1.501 ( 0.000 4.036 3.768) 5.522 1.504 ( 0.000 -2.981 2.759) 4.062 1.644 ( 0.000 -3.583 0.457) 3.612 1.660 ( 0.000 5.758 4.485) 7.299 1.703 ( 0.000 -6.822 -1.419) 6.968 1.748 ( 0.000 1.318 -4.621) 4.806 1.786 ( 0.000 -4.472 -3.480) 5.666 1.797 ( 0.000 -4.827 2.025) 5.234 1.870 ( 0.000 7.036 -2.030) 7.323 1.879 ( 0.000 -4.827 -2.065) 5.250 1.920 ( 0.000 -1.682 -3.477) 3.862 1.953 ( 0.000 7.329 -0.410) 7.340 1.978 ( 0.000 -6.732 -4.836) 8.289 2.032 ( 0.000 -5.965 -3.447) 6.889 2.091 ( 0.000 3.268 1.440) 3.571 2.122 ( 0.000 2.559 1.545) 2.989 2.234 ( 0.000 -3.424 -3.046) 4.582 2.268 ( 0.000 2.629 3.717) 4.553 2.277 ( 0.000 -0.499 0.584) 0.769 2.338 ( 0.000 -5.112 0.602) 5.147 2.349 ( 0.000 1.398 -0.286) 1.427 2.404 ( 0.000 0.985 -0.193) 1.004 2.420 ( 0.000 -2.734 0.448) 2.770 2.553 ( 0.000 0.013 -0.830) 0.830 2.574 ( 0.000 7.561 -1.770) 7.766 2.592 ( 0.000 1.615 2.026) 2.591 2.759 ( 0.000 6.473 0.014) 6.473 2.776 ( 0.000 -6.026 -0.598) 6.055 2.847 ( 0.000 -4.451 0.832) 4.528 2.947 ( 0.000 -6.955 -1.407) 7.096 2.959 ( 0.000 -4.534 1.464) 4.764 3.159 ( 0.000 -0.911 -0.759) 1.186 3.167 ( 0.000 0.785 -1.094) 1.347 3.236 ( 0.000 5.122 2.491) 5.696 3.290 ( 0.000 -0.829 0.135) 0.840 3.299 ( 0.000 -1.759 -0.962) 2.005 3.323 ( 0.000 -6.717 0.205) 6.720 3.411 ( 0.000 -3.976 -0.602) 4.022 3.450 ( 0.000 1.314 1.878) 2.292 3.501 ( 0.000 -3.167 2.066) 3.782 3.597 ( 0.000 3.937 -4.238) 5.784 3.701 ( 0.000 0.760 -0.388) 0.853 3.734 ( 0.000 -1.074 -1.552) 1.887 3.750 ( 0.000 -1.887 -0.854) 2.071 3.797 ( 0.000 0.688 -0.159) 0.706 3.831 ( 0.000 -0.165 0.045) 0.172 3.848 ( 0.000 1.399 -0.206) 1.414 3.900 ( 0.000 2.897 -0.146) 2.900 3.953 ( 0.000 0.076 -1.952) 1.954 4.175 ( 0.000 5.298 -3.308) 6.246 4.253 ( 0.000 1.987 -2.404) 3.119 4.279 ( 0.000 6.466 -3.350) 7.282 4.326 ( 0.000 -0.539 -1.737) 1.819 4.471 ( 0.000 2.428 -1.716) 2.973 4.478 ( 0.000 -1.476 1.263) 1.943 4.619 ( 0.000 -1.721 0.341) 1.754 4.646 ( 0.000 -2.069 -0.714) 2.188 4.816 ( 0.000 3.731 2.902) 4.727 4.882 ( 0.000 5.383 -7.454) 9.195 5.023 ( 0.000 -3.440 -0.552) 3.484 5.140 ( 0.000 -4.036 -5.266) 6.635 5.199 ( 0.000 -0.799 0.903) 1.206 5.299 ( 0.000 -3.741 -0.126) 3.743 5.613 ( 0.000 -5.141 -0.179) 5.144 5.622 ( 0.000 -3.028 0.037) 3.028 5.748 ( 0.000 4.320 0.174) 4.323 5.759 ( 0.000 0.170 1.054) 1.068 5.785 ( 0.000 4.789 0.275) 4.797 5.895 ( 0.000 5.288 -2.080) 5.683 5.957 ( 0.000 0.412 -0.492) 0.642 5.963 ( 0.000 13.635 -8.463) 16.047 6.063 ( 0.000 0.360 3.745) 3.762 6.158 ( 0.000 -2.140 -2.405) 3.220 6.212 ( 0.000 -0.354 0.403) 0.536 6.245 ( 0.000 0.172 -1.890) 1.897 6.288 ( 0.000 1.233 -0.943) 1.552 6.435 ( 0.000 1.032 2.273) 2.496 6.474 ( 0.000 2.688 2.534) 3.694 6.663 ( 0.000 -0.802 12.127) 12.153 6.831 ( 0.000 0.591 3.309) 3.361 6.895 ( 0.000 -5.930 -6.277) 8.635 6.970 ( 0.000 4.848 0.034) 4.849 7.236 ( 0.000 0.857 0.646) 1.073 7.281 ( 0.000 0.101 0.142) 0.174 7.323 ( 0.000 -9.165 3.393) 9.773 ======================= Grid point 41 (17/48) ======================= q-point: ( 0.25 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.464 ( 7.955 3.943 10.803) 13.984 0.554 ( 6.994 12.458 8.117) 16.432 0.886 ( -6.789 5.700 6.392) 10.929 0.981 ( -2.911 7.482 4.630) 9.268 1.028 ( 3.066 13.327 7.434) 15.565 1.192 ( -2.075 8.807 -0.533) 9.063 1.223 ( 7.282 1.056 0.003) 7.358 1.292 ( -1.574 -4.037 -2.148) 4.837 1.323 ( 1.357 1.167 -1.876) 2.594 1.413 ( 3.116 5.132 -2.134) 6.372 1.440 ( 0.299 0.884 -1.877) 2.096 1.475 ( -0.794 0.806 2.835) 3.053 1.528 ( -2.358 2.320 2.197) 3.971 1.568 ( -3.875 -1.957 -0.643) 4.388 1.634 ( -2.286 2.907 -2.180) 4.293 1.700 ( 1.455 1.987 2.803) 3.732 1.721 ( -2.539 -2.086 1.066) 3.455 1.736 ( -4.485 -3.534 -0.490) 5.731 1.816 ( 0.377 -2.430 -0.925) 2.627 1.853 ( -1.386 5.527 -2.079) 6.065 1.887 ( -0.505 5.327 -0.088) 5.352 1.921 ( 0.340 -1.799 -0.145) 1.836 1.934 ( 0.231 0.707 -4.667) 4.726 2.008 ( -1.587 -6.150 -4.039) 7.526 2.055 ( 4.297 -5.852 -2.745) 7.762 2.119 ( 1.125 -0.962 1.675) 2.235 2.158 ( 4.434 1.416 2.167) 5.134 2.203 ( -2.329 -4.747 -3.160) 6.160 2.275 ( -0.349 -0.861 2.094) 2.291 2.297 ( 2.131 -0.911 -0.379) 2.349 2.312 ( -1.969 -1.862 1.272) 2.994 2.363 ( 0.533 0.393 -0.697) 0.961 2.398 ( -0.420 -0.182 -0.442) 0.637 2.459 ( 3.473 -0.064 0.378) 3.494 2.528 ( -3.792 1.371 0.123) 4.034 2.534 ( -1.902 0.817 -1.445) 2.524 2.618 ( 3.240 7.621 -1.262) 8.377 2.739 ( -2.006 6.883 -0.688) 7.203 2.827 ( 4.002 -6.978 -0.235) 8.048 2.869 ( 1.930 -5.266 0.924) 5.684 2.925 ( -1.552 -5.865 -0.861) 6.128 2.964 ( -0.799 -4.840 0.703) 4.956 3.162 ( 0.427 -0.179 -0.662) 0.808 3.166 ( 0.046 0.678 -1.162) 1.347 3.245 ( 0.130 2.204 1.629) 2.744 3.267 ( -1.906 -1.704 -0.333) 2.579 3.293 ( 0.803 2.235 0.407) 2.410 3.328 ( 0.902 -4.503 0.227) 4.598 3.413 ( -1.307 -2.172 2.081) 3.279 3.439 ( -1.147 -1.636 -0.410) 2.039 3.524 ( 2.045 -1.974 0.093) 2.844 3.585 ( -0.275 2.095 -2.900) 3.588 3.677 ( -1.454 0.975 0.591) 1.848 3.721 ( -1.828 -0.838 -0.508) 2.074 3.737 ( 0.285 -0.422 -1.267) 1.365 3.797 ( -1.318 0.396 0.495) 1.463 3.841 ( 0.043 0.099 -0.352) 0.368 3.863 ( 0.766 0.849 -1.561) 1.935 3.888 ( 0.849 0.646 -0.659) 1.254 3.956 ( -0.313 -0.090 -2.680) 2.700 4.168 ( -0.485 5.640 -2.869) 6.346 4.203 ( -2.822 4.599 -2.020) 5.762 4.297 ( 0.864 1.626 -1.794) 2.571 4.327 ( -0.322 0.212 -1.883) 1.922 4.464 ( 0.826 1.375 -0.239) 1.622 4.497 ( 0.233 1.351 -1.385) 1.949 4.632 ( 1.249 -1.882 0.901) 2.432 4.660 ( 0.704 -2.548 0.978) 2.819 4.822 ( 0.575 4.115 2.626) 4.915 4.874 ( -1.465 6.177 -3.274) 7.143 5.007 ( 0.413 -2.517 -2.147) 3.334 5.115 ( -2.634 -3.207 -5.108) 6.582 5.204 ( 1.136 -2.085 1.886) 3.032 5.280 ( -1.857 -3.774 0.610) 4.250 5.608 ( 0.330 -4.771 0.249) 4.789 5.632 ( 0.029 -3.265 0.570) 3.314 5.736 ( -0.362 2.608 0.120) 2.636 5.752 ( -0.538 3.908 -0.413) 3.967 5.807 ( 2.129 3.939 -0.281) 4.486 5.867 ( -0.319 5.209 -0.108) 5.220 5.952 ( -0.226 3.947 -0.779) 4.029 6.007 ( -1.051 4.923 0.340) 5.046 6.108 ( 3.600 -0.749 -2.573) 4.488 6.149 ( -0.929 -3.453 -1.203) 3.772 6.218 ( 1.169 0.335 -1.200) 1.709 6.249 ( 0.394 0.331 -1.649) 1.727 6.284 ( 0.909 1.766 -0.403) 2.027 6.441 ( -2.170 1.389 2.502) 3.592 6.452 ( 0.651 1.921 2.805) 3.462 6.573 ( -5.892 0.458 7.112) 9.247 6.841 ( 0.977 0.766 3.146) 3.382 6.899 ( -1.461 -0.164 0.506) 1.555 7.044 ( 6.977 -0.887 -2.591) 7.495 7.231 ( -1.031 0.323 0.402) 1.153 7.277 ( -0.208 -0.595 -0.199) 0.661 7.314 ( -1.185 -6.528 1.585) 6.821 ======================= Grid point 42 (18/48) ======================= q-point: (-0.50 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.651 ( -3.392 3.689 9.299) 10.563 0.651 ( 3.392 3.689 9.299) 10.563 0.790 ( -3.441 4.082 5.113) 7.392 0.790 ( 3.441 4.082 5.113) 7.392 1.164 ( -4.123 12.433 2.401) 13.317 1.164 ( 4.123 12.433 2.401) 13.317 1.287 ( -1.482 -1.752 -1.859) 2.953 1.287 ( 1.482 -1.752 -1.859) 2.953 1.395 ( -5.633 0.359 -1.550) 5.854 1.395 ( 5.633 0.359 -1.550) 5.854 1.466 ( -3.233 4.289 -1.593) 5.602 1.466 ( 3.233 4.289 -1.593) 5.602 1.496 ( -2.794 0.296 -1.346) 3.116 1.496 ( 2.794 0.296 -1.346) 3.116 1.626 ( -3.841 2.972 1.798) 5.179 1.626 ( 3.841 2.972 1.798) 5.179 1.717 ( -0.698 -1.076 3.213) 3.460 1.717 ( 0.698 -1.076 3.213) 3.460 1.831 ( -1.204 2.027 -1.491) 2.789 1.831 ( 1.204 2.027 -1.491) 2.789 1.894 ( -1.741 5.838 0.843) 6.150 1.894 ( 1.741 5.838 0.843) 6.150 1.968 ( -2.247 -4.766 -4.173) 6.721 1.968 ( 2.247 -4.766 -4.173) 6.721 2.128 ( -3.391 -7.360 -2.502) 8.481 2.128 ( 3.391 -7.360 -2.502) 8.481 2.189 ( -2.836 -3.313 1.216) 4.527 2.189 ( 2.836 -3.313 1.216) 4.527 2.268 ( -1.989 1.292 1.423) 2.765 2.268 ( 1.989 1.292 1.423) 2.765 2.346 ( -1.885 -0.801 -0.164) 2.054 2.346 ( 1.885 -0.801 -0.164) 2.054 2.442 ( -4.035 1.876 -1.706) 4.766 2.442 ( 4.035 1.876 -1.706) 4.766 2.510 ( -1.309 -0.468 -0.559) 1.498 2.510 ( 1.309 -0.468 -0.559) 1.498 2.686 ( -3.448 7.255 -1.211) 8.124 2.686 ( 3.448 7.255 -1.211) 8.124 2.888 ( -1.913 -6.756 -0.895) 7.079 2.888 ( 1.913 -6.756 -0.895) 7.079 2.922 ( -2.959 -4.787 0.655) 5.666 2.922 ( 2.959 -4.787 0.655) 5.666 3.170 ( -0.122 0.629 -0.797) 1.023 3.170 ( 0.122 0.629 -0.797) 1.023 3.241 ( -0.488 -0.990 -0.093) 1.108 3.241 ( 0.488 -0.990 -0.093) 1.108 3.331 ( -1.930 1.932 1.611) 3.170 3.331 ( 1.930 1.932 1.611) 3.170 3.401 ( -1.629 -3.059 0.755) 3.547 3.401 ( 1.629 -3.059 0.755) 3.547 3.569 ( -2.172 -1.027 -1.862) 3.040 3.569 ( 2.172 -1.027 -1.862) 3.040 3.679 ( -1.800 0.340 0.431) 1.882 3.679 ( 1.800 0.340 0.431) 1.882 3.761 ( -1.851 0.688 -0.804) 2.133 3.761 ( 1.851 0.688 -0.804) 2.133 3.850 ( -0.845 0.081 0.090) 0.854 3.850 ( 0.845 0.081 0.090) 0.854 3.932 ( -2.164 -0.685 -2.988) 3.752 3.932 ( 2.164 -0.685 -2.988) 3.752 4.169 ( -0.785 5.243 -1.953) 5.650 4.169 ( 0.785 5.243 -1.953) 5.650 4.314 ( -0.889 0.266 -1.535) 1.794 4.314 ( 0.889 0.266 -1.535) 1.794 4.487 ( -1.139 1.905 -1.165) 2.507 4.487 ( 1.139 1.905 -1.165) 2.507 4.656 ( -1.020 -2.169 1.661) 2.916 4.656 ( 1.020 -2.169 1.661) 2.916 4.840 ( -1.459 5.167 1.534) 5.584 4.840 ( 1.459 5.167 1.534) 5.584 5.053 ( -3.467 -2.199 -4.768) 6.292 5.053 ( 3.467 -2.199 -4.768) 6.292 5.239 ( -2.237 -3.372 1.642) 4.367 5.239 ( 2.237 -3.372 1.642) 4.367 5.622 ( -0.868 -4.047 0.575) 4.179 5.622 ( 0.868 -4.047 0.575) 4.179 5.741 ( -0.576 3.593 -0.384) 3.659 5.741 ( 0.576 3.593 -0.384) 3.659 5.851 ( -1.974 2.664 -0.488) 3.351 5.851 ( 1.974 2.664 -0.488) 3.351 5.967 ( -2.139 5.753 0.873) 6.200 5.967 ( 2.139 5.753 0.873) 6.200 6.134 ( -0.533 -3.558 -0.738) 3.673 6.134 ( 0.533 -3.558 -0.738) 3.673 6.241 ( -0.902 1.017 -1.371) 1.931 6.241 ( 0.902 1.017 -1.371) 1.931 6.362 ( -5.398 0.219 0.938) 5.483 6.362 ( 5.398 0.219 0.938) 5.483 6.489 ( -2.904 2.250 3.123) 4.822 6.489 ( 2.904 2.250 3.123) 4.822 6.866 ( -1.661 1.041 2.483) 3.164 6.866 ( 1.661 1.041 2.483) 3.164 7.170 ( -5.450 -1.969 -1.276) 5.934 7.170 ( 5.450 -1.969 -1.276) 5.934 7.287 ( -1.234 -2.007 0.443) 2.397 7.287 ( 1.234 -2.007 0.443) 2.397 ======================= Grid point 45 (19/48) ======================= q-point: ( 0.00 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.722 ( 0.000 17.623 -0.561) 17.632 0.743 ( 0.000 16.151 3.544) 16.535 1.024 ( 0.000 3.392 1.839) 3.859 1.146 ( 0.000 4.623 -1.023) 4.735 1.188 ( 0.000 1.543 0.023) 1.543 1.249 ( 0.000 -6.446 -0.543) 6.469 1.267 ( 0.000 1.094 0.050) 1.096 1.336 ( 0.000 -1.394 -0.948) 1.686 1.344 ( 0.000 16.582 7.222) 18.086 1.380 ( 0.000 -5.446 4.823) 7.274 1.447 ( 0.000 2.657 -3.496) 4.391 1.489 ( 0.000 -6.287 2.998) 6.965 1.587 ( 0.000 3.808 1.652) 4.151 1.633 ( 0.000 3.617 4.242) 5.574 1.666 ( 0.000 3.438 -1.279) 3.668 1.679 ( 0.000 -2.521 -1.826) 3.113 1.730 ( 0.000 -3.370 -0.542) 3.413 1.759 ( 0.000 -3.185 -5.186) 6.086 1.790 ( 0.000 0.388 -5.899) 5.912 1.814 ( 0.000 -1.712 -4.981) 5.267 1.817 ( 0.000 4.580 3.270) 5.627 1.869 ( 0.000 -0.647 1.068) 1.249 1.974 ( 0.000 -1.739 -0.735) 1.888 1.979 ( 0.000 3.049 -5.134) 5.971 2.116 ( 0.000 2.993 -0.721) 3.079 2.147 ( 0.000 0.222 -1.687) 1.702 2.171 ( 0.000 -0.532 -3.787) 3.824 2.190 ( 0.000 -2.623 1.806) 3.184 2.223 ( 0.000 5.404 -2.570) 5.984 2.284 ( 0.000 1.844 2.083) 2.782 2.326 ( 0.000 2.248 3.641) 4.279 2.376 ( 0.000 0.902 -1.174) 1.480 2.405 ( 0.000 2.855 2.149) 3.573 2.462 ( 0.000 3.936 0.923) 4.043 2.509 ( 0.000 -3.125 -1.044) 3.295 2.545 ( 0.000 -11.155 5.150) 12.286 2.614 ( 0.000 -0.042 2.790) 2.791 2.726 ( 0.000 -0.792 1.211) 1.447 2.785 ( 0.000 -9.551 -0.394) 9.559 2.791 ( 0.000 3.864 1.252) 4.062 2.842 ( 0.000 -8.986 0.782) 9.020 2.935 ( 0.000 10.553 -1.734) 10.694 3.127 ( 0.000 -4.788 0.449) 4.809 3.172 ( 0.000 -0.674 -1.751) 1.876 3.208 ( 0.000 -2.889 -0.368) 2.913 3.276 ( 0.000 -0.287 0.900) 0.945 3.290 ( 0.000 -0.481 1.428) 1.507 3.321 ( 0.000 -5.282 -1.097) 5.394 3.360 ( 0.000 7.047 1.442) 7.192 3.435 ( 0.000 -2.213 0.975) 2.418 3.447 ( 0.000 -1.122 0.255) 1.151 3.618 ( 0.000 -3.402 -0.569) 3.449 3.718 ( 0.000 -0.829 -1.131) 1.403 3.720 ( 0.000 1.072 -1.642) 1.961 3.732 ( 0.000 0.339 0.009) 0.339 3.787 ( 0.000 -0.740 1.077) 1.307 3.807 ( 0.000 -1.107 -1.469) 1.840 3.861 ( 0.000 -0.315 -0.502) 0.593 3.938 ( 0.000 1.175 -1.053) 1.577 3.956 ( 0.000 0.046 -1.965) 1.966 4.242 ( 0.000 2.820 -0.112) 2.823 4.291 ( 0.000 1.336 -1.234) 1.819 4.327 ( 0.000 0.887 -0.960) 1.307 4.372 ( 0.000 2.052 -3.289) 3.877 4.479 ( 0.000 1.360 -0.254) 1.383 4.522 ( 0.000 2.427 -4.024) 4.699 4.587 ( 0.000 -1.464 -1.487) 2.087 4.591 ( 0.000 -3.372 -1.442) 3.667 4.883 ( 0.000 2.668 0.955) 2.834 4.921 ( 0.000 -0.101 -4.992) 4.993 5.014 ( 0.000 1.677 -2.890) 3.341 5.067 ( 0.000 -2.731 -4.182) 4.995 5.223 ( 0.000 3.819 0.423) 3.843 5.307 ( 0.000 4.488 0.882) 4.574 5.501 ( 0.000 -6.873 0.666) 6.905 5.561 ( 0.000 -4.229 1.061) 4.360 5.760 ( 0.000 0.272 1.400) 1.426 5.801 ( 0.000 1.238 -0.552) 1.355 5.853 ( 0.000 1.996 0.944) 2.208 5.889 ( 0.000 -4.196 2.661) 4.969 5.989 ( 0.000 3.671 -2.964) 4.718 6.041 ( 0.000 -1.320 -4.066) 4.275 6.121 ( 0.000 2.391 -0.401) 2.425 6.166 ( 0.000 -0.116 -4.834) 4.835 6.214 ( 0.000 1.970 -1.514) 2.484 6.259 ( 0.000 0.706 -1.305) 1.483 6.326 ( 0.000 4.591 -3.383) 5.703 6.463 ( 0.000 1.732 3.335) 3.758 6.530 ( 0.000 2.488 4.353) 5.014 6.649 ( 0.000 0.187 9.322) 9.324 6.711 ( 0.000 -10.375 0.121) 10.376 6.813 ( 0.000 -4.869 1.737) 5.170 7.097 ( 0.000 7.887 0.033) 7.887 7.229 ( 0.000 -0.151 1.065) 1.076 7.254 ( 0.000 0.753 0.790) 1.092 7.293 ( 0.000 -0.812 0.219) 0.841 ======================= Grid point 46 (20/48) ======================= q-point: ( 0.25 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.649 ( -0.753 13.611 2.258) 13.817 0.829 ( 3.068 14.966 4.656) 15.971 0.964 ( -6.158 2.758 1.120) 6.840 1.034 ( -6.667 3.706 3.016) 8.202 1.162 ( -3.799 -6.140 -3.019) 7.826 1.201 ( -5.434 -4.597 -1.568) 7.288 1.294 ( 4.228 2.520 1.078) 5.039 1.353 ( -0.233 0.826 3.361) 3.469 1.390 ( 5.813 2.096 -1.865) 6.454 1.411 ( 1.378 4.615 1.406) 5.017 1.448 ( 2.188 2.151 3.264) 4.479 1.527 ( 3.931 4.343 -1.707) 6.101 1.573 ( -3.453 0.778 -0.280) 3.550 1.626 ( -0.798 5.362 -1.788) 5.708 1.676 ( 0.133 0.904 -0.455) 1.020 1.702 ( 1.892 0.332 0.456) 1.974 1.717 ( -2.540 1.856 -2.896) 4.276 1.761 ( -0.232 0.162 0.421) 0.507 1.782 ( 0.307 -0.575 -2.259) 2.351 1.825 ( 1.933 -6.018 -5.499) 8.378 1.869 ( 1.642 -1.154 0.503) 2.069 1.883 ( 4.897 2.110 0.911) 5.409 1.940 ( -1.950 -3.622 -1.116) 4.262 2.002 ( 0.892 1.529 -1.447) 2.287 2.073 ( -2.950 4.549 -0.395) 5.437 2.111 ( -3.014 -3.212 -2.526) 5.077 2.176 ( 0.395 6.539 0.340) 6.560 2.211 ( 0.552 5.398 1.209) 5.559 2.244 ( -0.242 -0.660 0.924) 1.161 2.303 ( 0.018 1.132 3.932) 4.092 2.308 ( 0.503 1.303 -0.527) 1.493 2.357 ( -1.699 2.309 1.897) 3.437 2.412 ( 3.111 1.848 -3.152) 4.798 2.484 ( 0.388 0.164 -0.689) 0.807 2.490 ( -0.257 -2.157 -1.370) 2.568 2.564 ( -1.947 -2.339 1.246) 3.289 2.617 ( 3.258 -7.973 4.972) 9.946 2.725 ( 0.247 -6.080 0.927) 6.156 2.778 ( -1.066 -7.680 0.546) 7.773 2.809 ( -1.700 -4.477 1.024) 4.897 2.828 ( 1.983 1.909 0.723) 2.846 2.930 ( -1.050 9.322 -1.046) 9.439 3.144 ( 1.494 -3.426 0.515) 3.773 3.169 ( -0.115 -0.874 -1.605) 1.831 3.220 ( 0.995 -2.551 -0.716) 2.830 3.263 ( -1.364 -0.223 0.594) 1.505 3.272 ( -1.012 -0.709 1.356) 1.834 3.314 ( -0.959 -5.434 -0.144) 5.520 3.377 ( 1.802 5.482 1.092) 5.873 3.434 ( -0.138 0.194 0.877) 0.909 3.480 ( 2.955 -2.026 -0.456) 3.612 3.602 ( -1.852 -2.590 -0.935) 3.318 3.687 ( -1.682 1.070 -0.447) 2.043 3.708 ( -1.721 -0.206 -0.082) 1.735 3.733 ( 0.728 -0.546 -0.887) 1.271 3.780 ( -0.993 -1.750 1.225) 2.355 3.824 ( 1.275 -0.503 -1.841) 2.296 3.871 ( 1.265 -0.358 -0.829) 1.554 3.906 ( -2.497 1.209 -1.048) 2.966 3.948 ( -1.288 -0.811 -1.828) 2.378 4.245 ( 0.423 3.415 -0.823) 3.538 4.284 ( -0.814 2.433 -1.786) 3.126 4.318 ( -0.525 0.916 -0.684) 1.258 4.343 ( -2.000 0.837 -1.905) 2.886 4.499 ( 1.896 2.189 -1.101) 3.098 4.535 ( 0.440 1.752 -3.526) 3.962 4.592 ( 1.029 -2.070 -1.387) 2.696 4.607 ( 0.731 -2.751 -0.502) 2.891 4.894 ( 1.157 2.880 0.426) 3.133 4.942 ( 1.555 0.529 -5.006) 5.268 4.989 ( -1.769 1.205 -1.924) 2.878 5.051 ( -1.586 -2.777 -4.049) 5.160 5.225 ( 0.634 4.783 1.287) 4.993 5.289 ( -1.736 4.877 1.009) 5.274 5.511 ( 1.042 -6.092 0.433) 6.195 5.559 ( -0.562 -5.052 1.312) 5.250 5.764 ( 0.898 1.202 -0.275) 1.525 5.804 ( 0.104 1.642 -0.822) 1.839 5.866 ( 1.190 1.565 0.595) 2.054 5.913 ( 0.388 -3.874 0.914) 3.999 5.968 ( 0.283 3.651 -1.150) 3.838 6.031 ( -1.469 -1.485 -1.766) 2.736 6.107 ( -1.349 0.250 -0.617) 1.505 6.142 ( -2.337 -0.598 -3.295) 4.084 6.245 ( 2.788 2.507 -2.343) 4.422 6.264 ( 0.550 1.517 -0.916) 1.856 6.316 ( -0.309 2.496 -1.740) 3.058 6.454 ( -4.092 -0.863 2.834) 5.052 6.508 ( 1.387 3.985 3.596) 5.544 6.598 ( -2.537 2.916 4.690) 6.078 6.777 ( 3.355 -8.158 4.699) 9.994 6.823 ( 0.630 -6.025 2.251) 6.462 7.113 ( 1.910 6.781 -0.751) 7.085 7.216 ( -1.619 0.597 0.178) 1.735 7.262 ( 0.651 0.225 0.579) 0.899 7.287 ( -0.509 -0.756 0.061) 0.913 ======================= Grid point 47 (21/48) ======================= q-point: (-0.50 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.736 ( -8.930 6.406 3.734) 11.607 0.736 ( 8.930 6.406 3.734) 11.607 0.946 ( -3.524 9.350 4.391) 10.915 0.946 ( 3.524 9.350 4.391) 10.915 1.130 ( -1.282 -7.221 -3.266) 8.028 1.130 ( 1.282 -7.221 -3.266) 8.028 1.333 ( -1.148 -3.276 1.959) 3.986 1.333 ( 1.148 -3.276 1.959) 3.986 1.455 ( -3.191 5.808 -1.332) 6.759 1.455 ( 3.191 5.808 -1.332) 6.759 1.523 ( -1.146 4.212 -1.210) 4.530 1.523 ( 1.146 4.212 -1.210) 4.530 1.581 ( -2.739 6.586 -1.520) 7.293 1.581 ( 2.739 6.586 -1.520) 7.293 1.656 ( -0.939 1.093 -2.447) 2.840 1.656 ( 0.939 1.093 -2.447) 2.840 1.751 ( -2.156 -2.303 1.993) 3.732 1.751 ( 2.156 -2.303 1.993) 3.732 1.812 ( -2.843 -2.359 -3.872) 5.352 1.812 ( 2.843 -2.359 -3.872) 5.352 1.913 ( -1.014 1.434 0.198) 1.768 1.913 ( 1.014 1.434 0.198) 1.768 1.987 ( -3.242 -4.041 -1.638) 5.433 1.987 ( 3.242 -4.041 -1.638) 5.433 2.053 ( -3.013 5.177 2.487) 6.486 2.053 ( 3.013 5.177 2.487) 6.486 2.173 ( -1.418 6.418 1.122) 6.667 2.173 ( 1.418 6.418 1.122) 6.667 2.277 ( -1.921 -0.838 1.820) 2.776 2.277 ( 1.921 -0.838 1.820) 2.776 2.337 ( -1.210 1.106 0.854) 1.849 2.337 ( 1.210 1.106 0.854) 1.849 2.478 ( -2.025 0.370 -2.290) 3.079 2.478 ( 2.025 0.370 -2.290) 3.079 2.500 ( -3.024 0.387 -2.535) 3.965 2.500 ( 3.024 0.387 -2.535) 3.965 2.705 ( -4.337 -11.220 4.822) 12.960 2.705 ( 4.337 -11.220 4.822) 12.960 2.763 ( -1.413 -7.240 -0.341) 7.384 2.763 ( 1.413 -7.240 -0.341) 7.384 2.888 ( -3.095 8.300 0.045) 8.858 2.888 ( 3.095 8.300 0.045) 8.858 3.166 ( -0.548 -1.531 -0.370) 1.668 3.166 ( 0.548 -1.531 -0.370) 1.668 3.234 ( -1.086 -0.258 -0.462) 1.208 3.234 ( 1.086 -0.258 -0.462) 1.208 3.285 ( -1.836 -4.400 0.882) 4.849 3.285 ( 1.836 -4.400 0.882) 4.849 3.416 ( -1.819 3.065 0.913) 3.679 3.416 ( 1.819 3.065 0.913) 3.679 3.547 ( -3.640 -1.823 -1.175) 4.237 3.547 ( 3.640 -1.823 -1.175) 4.237 3.679 ( -0.911 0.236 0.058) 0.943 3.679 ( 0.911 0.236 0.058) 0.943 3.754 ( -1.438 -1.751 0.290) 2.284 3.754 ( 1.438 -1.751 0.290) 2.284 3.855 ( -2.122 0.904 -1.502) 2.753 3.855 ( 2.122 0.904 -1.502) 2.753 3.912 ( -2.178 -1.317 -1.263) 2.841 3.912 ( 2.178 -1.317 -1.263) 2.841 4.261 ( -1.230 3.852 -1.992) 4.508 4.261 ( 1.230 3.852 -1.992) 4.508 4.318 ( -0.615 0.130 -0.470) 0.785 4.318 ( 0.615 0.130 -0.470) 0.785 4.530 ( -1.013 2.181 -2.402) 3.399 4.530 ( 1.013 2.181 -2.402) 3.399 4.609 ( -0.522 -2.583 -0.502) 2.683 4.609 ( 0.522 -2.583 -0.502) 2.683 4.925 ( -2.094 3.422 -1.158) 4.176 4.925 ( 2.094 3.422 -1.158) 4.176 5.009 ( -2.592 -2.255 -3.755) 5.090 5.009 ( 2.592 -2.255 -3.755) 5.090 5.251 ( -1.925 5.288 1.333) 5.783 5.251 ( 1.925 5.288 1.333) 5.783 5.537 ( -1.486 -5.559 0.791) 5.808 5.537 ( 1.486 -5.559 0.791) 5.808 5.792 ( -1.470 2.226 -1.094) 2.883 5.792 ( 1.470 2.226 -1.094) 2.883 5.891 ( -1.463 -0.309 -1.061) 1.833 5.891 ( 1.463 -0.309 -1.061) 1.833 6.002 ( -1.601 0.210 1.152) 1.983 6.002 ( 1.601 0.210 1.152) 1.983 6.098 ( -1.304 -1.174 -1.704) 2.446 6.098 ( 1.304 -1.174 -1.704) 2.446 6.272 ( -0.327 2.618 -1.135) 2.872 6.272 ( 0.327 2.618 -1.135) 2.872 6.359 ( -4.643 -0.777 0.307) 4.717 6.359 ( 4.643 -0.777 0.307) 4.717 6.552 ( -2.492 4.683 3.537) 6.375 6.552 ( 2.492 4.683 3.537) 6.375 6.819 ( -1.206 -6.699 4.280) 8.041 6.819 ( 1.206 -6.699 4.280) 8.041 7.167 ( -3.241 3.176 -1.001) 4.647 7.167 ( 3.241 3.176 -1.001) 4.647 7.275 ( -0.728 -0.422 0.147) 0.854 7.275 ( 0.728 -0.422 0.147) 0.854 ======================= Grid point 50 (22/48) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.003 ( 0.000 -5.705 -0.187) 5.708 1.003 ( 0.000 5.705 -0.187) 5.708 1.046 ( 0.000 -11.645 -1.419) 11.732 1.046 ( 0.000 11.645 -1.419) 11.732 1.181 ( 0.000 -1.506 -0.903) 1.756 1.181 ( 0.000 1.506 -0.903) 1.756 1.271 ( 0.000 -4.177 3.696) 5.577 1.271 ( 0.000 4.177 3.696) 5.577 1.386 ( 0.000 -7.014 -0.127) 7.015 1.386 ( 0.000 7.014 -0.127) 7.015 1.512 ( 0.000 -5.335 -0.164) 5.337 1.512 ( 0.000 5.335 -0.164) 5.337 1.590 ( 0.000 -6.890 -1.290) 7.010 1.590 ( 0.000 6.890 -1.290) 7.010 1.663 ( 0.000 -6.161 3.046) 6.872 1.663 ( 0.000 6.161 3.046) 6.872 1.737 ( 0.000 -2.815 -3.654) 4.613 1.737 ( 0.000 2.815 -3.654) 4.613 1.787 ( 0.000 -4.145 -3.693) 5.552 1.787 ( 0.000 4.145 -3.693) 5.552 1.975 ( 0.000 -0.996 -2.701) 2.879 1.975 ( 0.000 0.996 -2.701) 2.879 1.998 ( 0.000 -4.918 -0.655) 4.961 1.998 ( 0.000 4.918 -0.655) 4.961 2.048 ( 0.000 -6.261 3.022) 6.953 2.048 ( 0.000 6.261 3.022) 6.953 2.160 ( 0.000 -2.762 -2.042) 3.435 2.160 ( 0.000 2.762 -2.042) 3.435 2.295 ( 0.000 -2.191 4.010) 4.570 2.295 ( 0.000 2.191 4.010) 4.570 2.398 ( 0.000 -5.611 1.471) 5.800 2.398 ( 0.000 5.611 1.471) 5.800 2.433 ( 0.000 -0.270 -0.838) 0.880 2.433 ( 0.000 0.270 -0.838) 0.880 2.574 ( 0.000 -12.199 -0.827) 12.227 2.574 ( 0.000 12.199 -0.827) 12.227 2.602 ( 0.000 -5.899 -0.271) 5.905 2.602 ( 0.000 5.899 -0.271) 5.905 2.666 ( 0.000 -4.950 3.628) 6.137 2.666 ( 0.000 4.950 3.628) 6.137 2.960 ( 0.000 -10.044 2.932) 10.463 2.960 ( 0.000 10.044 2.932) 10.463 3.119 ( 0.000 -6.377 -1.753) 6.613 3.119 ( 0.000 6.377 -1.753) 6.613 3.220 ( 0.000 -3.448 -1.086) 3.615 3.220 ( 0.000 3.448 -1.086) 3.615 3.280 ( 0.000 -0.328 1.321) 1.361 3.280 ( 0.000 0.328 1.321) 1.361 3.422 ( 0.000 -0.303 -0.159) 0.342 3.422 ( 0.000 0.303 -0.159) 0.342 3.506 ( 0.000 -7.257 1.352) 7.381 3.506 ( 0.000 7.257 1.352) 7.381 3.716 ( 0.000 -0.614 -1.069) 1.233 3.716 ( 0.000 0.614 -1.069) 1.233 3.754 ( 0.000 -1.863 0.639) 1.970 3.754 ( 0.000 1.863 0.639) 1.970 3.835 ( 0.000 -2.251 -1.609) 2.767 3.835 ( 0.000 2.251 -1.609) 2.767 3.952 ( 0.000 -0.439 -1.589) 1.649 3.952 ( 0.000 0.439 -1.589) 1.649 4.286 ( 0.000 -1.608 -0.157) 1.616 4.286 ( 0.000 1.608 -0.157) 1.616 4.361 ( 0.000 -2.165 -1.874) 2.863 4.361 ( 0.000 2.165 -1.874) 2.863 4.522 ( 0.000 -2.791 -1.538) 3.187 4.522 ( 0.000 2.791 -1.538) 3.187 4.564 ( 0.000 -1.117 -3.310) 3.494 4.564 ( 0.000 1.117 -3.310) 3.494 4.912 ( 0.000 -0.765 -1.594) 1.768 4.912 ( 0.000 0.765 -1.594) 1.768 5.041 ( 0.000 -0.802 -4.497) 4.568 5.041 ( 0.000 0.802 -4.497) 4.568 5.338 ( 0.000 -7.162 1.018) 7.234 5.338 ( 0.000 7.162 1.018) 7.234 5.449 ( 0.000 -6.643 2.580) 7.126 5.449 ( 0.000 6.643 2.580) 7.126 5.782 ( 0.000 -2.119 0.378) 2.153 5.782 ( 0.000 2.119 0.378) 2.153 5.860 ( 0.000 -0.456 1.371) 1.445 5.860 ( 0.000 0.456 1.371) 1.445 6.028 ( 0.000 -0.529 -3.635) 3.673 6.028 ( 0.000 0.529 -3.635) 3.673 6.143 ( 0.000 -1.157 -2.506) 2.760 6.143 ( 0.000 1.157 -2.506) 2.760 6.251 ( 0.000 -1.304 -2.265) 2.614 6.251 ( 0.000 1.304 -2.265) 2.614 6.457 ( 0.000 -5.721 -0.215) 5.725 6.457 ( 0.000 5.721 -0.215) 5.725 6.553 ( 0.000 -2.759 3.146) 4.184 6.553 ( 0.000 2.759 3.146) 4.184 6.706 ( 0.000 -5.422 5.487) 7.714 6.706 ( 0.000 5.422 5.487) 7.714 7.225 ( 0.000 -4.114 -0.348) 4.129 7.225 ( 0.000 4.114 -0.348) 4.129 7.259 ( 0.000 -0.388 1.025) 1.096 7.259 ( 0.000 0.388 1.025) 1.096 ======================= Grid point 52 (23/48) ======================= q-point: ( 0.25 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.914 ( -4.475 -12.863 -1.468) 13.698 0.914 ( -4.475 12.863 -1.468) 13.698 1.006 ( -6.789 -3.673 0.350) 7.727 1.006 ( -6.789 3.673 0.350) 7.727 1.177 ( 1.346 -10.548 0.945) 10.675 1.177 ( 1.346 10.548 0.945) 10.675 1.241 ( -2.313 -6.421 4.149) 7.987 1.241 ( -2.313 6.421 4.149) 7.987 1.461 ( 5.304 -5.861 0.213) 7.907 1.461 ( 5.304 5.861 0.213) 7.907 1.514 ( 1.750 -4.998 -2.019) 5.667 1.514 ( 1.750 4.998 -2.019) 5.667 1.628 ( 2.134 -6.049 -4.675) 7.937 1.628 ( 2.134 6.049 -4.675) 7.937 1.705 ( 2.314 -1.674 2.107) 3.549 1.705 ( 2.314 1.674 2.107) 3.549 1.738 ( -0.046 -1.717 -3.137) 3.577 1.738 ( -0.046 1.717 -3.137) 3.577 1.770 ( -2.181 -2.186 -3.729) 4.842 1.770 ( -2.181 2.186 -3.729) 4.842 1.877 ( -3.394 -2.958 -0.803) 4.573 1.877 ( -3.394 2.958 -0.803) 4.573 2.002 ( -2.214 -2.677 0.746) 3.553 2.002 ( -2.214 2.677 0.746) 3.553 2.110 ( 5.105 -9.609 1.123) 10.938 2.110 ( 5.105 9.609 1.123) 10.938 2.196 ( 2.342 -3.994 0.029) 4.630 2.196 ( 2.342 3.994 0.029) 4.630 2.319 ( 2.141 -3.088 3.627) 5.222 2.319 ( 2.141 3.088 3.627) 5.222 2.398 ( -0.446 -2.702 -1.059) 2.936 2.398 ( -0.446 2.702 -1.059) 2.936 2.432 ( 0.546 -5.224 0.670) 5.295 2.432 ( 0.546 5.224 0.670) 5.295 2.538 ( -4.070 -5.789 0.447) 7.091 2.538 ( -4.070 5.789 0.447) 7.091 2.595 ( -0.306 -5.570 -0.239) 5.584 2.595 ( -0.306 5.570 -0.239) 5.584 2.640 ( -1.759 -2.963 3.061) 4.609 2.640 ( -1.759 2.963 3.061) 4.609 3.002 ( 3.600 -9.665 1.924) 10.492 3.002 ( 3.600 9.665 1.924) 10.492 3.109 ( -1.174 -7.155 -1.320) 7.370 3.109 ( -1.174 7.155 -1.320) 7.370 3.221 ( 0.243 -2.534 -0.734) 2.649 3.221 ( 0.243 2.534 -0.734) 2.649 3.263 ( -1.567 -0.182 0.995) 1.865 3.263 ( -1.567 0.182 0.995) 1.865 3.444 ( 2.097 -1.879 -0.384) 2.842 3.444 ( 2.097 1.879 -0.384) 2.842 3.507 ( -0.171 -6.310 1.098) 6.407 3.507 ( -0.171 6.310 1.098) 6.407 3.708 ( -0.602 -1.353 -0.656) 1.620 3.708 ( -0.602 1.353 -0.656) 1.620 3.735 ( -1.675 -2.438 0.535) 3.006 3.735 ( -1.675 2.438 0.535) 3.006 3.847 ( 1.315 -1.934 -1.496) 2.777 3.847 ( 1.315 1.934 -1.496) 2.777 3.929 ( -2.187 -1.128 -1.410) 2.836 3.929 ( -2.187 1.128 -1.410) 2.836 4.292 ( 0.609 -1.323 -0.603) 1.576 4.292 ( 0.609 1.323 -0.603) 1.576 4.339 ( -1.798 -1.122 -1.670) 2.698 4.339 ( -1.798 1.122 -1.670) 2.698 4.537 ( 1.520 -1.687 -1.529) 2.737 4.537 ( 1.520 1.687 -1.529) 2.737 4.574 ( 0.446 -0.699 -2.561) 2.692 4.574 ( 0.446 0.699 -2.561) 2.692 4.929 ( 1.757 -1.222 -2.002) 2.931 4.929 ( 1.757 1.222 -2.002) 2.931 5.017 ( -2.110 -1.270 -3.790) 4.520 5.017 ( -2.110 1.270 -3.790) 4.520 5.359 ( 1.872 -7.411 0.806) 7.686 5.359 ( 1.872 7.411 0.806) 7.686 5.434 ( -1.474 -6.967 2.125) 7.432 5.434 ( -1.474 6.967 2.125) 7.432 5.797 ( 1.645 -2.196 -0.652) 2.821 5.797 ( 1.645 2.196 -0.652) 2.821 5.869 ( 0.061 -0.943 0.984) 1.364 5.869 ( 0.061 0.943 0.984) 1.364 6.018 ( -0.191 -1.105 -3.184) 3.375 6.018 ( -0.191 1.105 -3.184) 3.375 6.111 ( -2.886 -1.363 -1.232) 3.421 6.111 ( -2.886 1.363 -1.232) 3.421 6.275 ( 2.186 -0.695 -1.843) 2.942 6.275 ( 2.186 0.695 -1.843) 2.942 6.398 ( -4.111 -4.715 0.296) 6.263 6.398 ( -4.111 4.715 0.296) 6.263 6.610 ( 3.848 -6.844 3.071) 8.431 6.610 ( 3.848 6.844 3.071) 8.431 6.699 ( -0.803 -5.962 5.160) 7.926 6.699 ( -0.803 5.962 5.160) 7.926 7.229 ( 0.444 -3.819 -0.414) 3.867 7.229 ( 0.444 3.819 -0.414) 3.867 7.255 ( -0.454 -0.891 0.508) 1.121 7.255 ( -0.454 0.891 0.508) 1.121 ======================= Grid point 54 (24/48) ======================= q-point: (-0.50 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.895 ( -2.954 -9.645 -0.698) 10.111 0.895 ( 2.903 -9.641 -0.698) 10.093 0.895 ( -2.903 9.641 -0.698) 10.093 0.895 ( 2.954 9.645 -0.698) 10.111 1.203 ( -1.460 -9.544 4.101) 10.490 1.203 ( 1.444 -9.544 4.101) 10.488 1.203 ( -1.444 9.544 4.101) 10.488 1.203 ( 1.460 9.544 4.101) 10.490 1.539 ( -1.304 -3.377 -2.808) 4.582 1.539 ( 0.798 -3.338 -2.808) 4.434 1.539 ( -0.798 3.338 -2.808) 4.434 1.539 ( 1.304 3.377 -2.808) 4.582 1.672 ( -3.447 -2.180 -3.498) 5.373 1.672 ( 0.793 -1.393 -3.498) 3.847 1.672 ( -0.793 1.393 -3.498) 3.847 1.672 ( 3.447 2.180 -3.498) 5.373 1.732 ( -0.726 -6.145 -2.413) 6.641 1.732 ( 0.698 -6.144 -2.413) 6.638 1.732 ( -0.698 6.144 -2.413) 6.638 1.732 ( 0.726 6.145 -2.413) 6.641 1.925 ( -4.962 -2.197 1.639) 5.669 1.925 ( -2.395 -0.323 1.639) 2.920 1.925 ( 2.395 0.323 1.639) 2.920 1.925 ( 4.962 2.197 1.639) 5.669 2.197 ( -2.402 -6.383 0.203) 6.823 2.197 ( 1.889 -6.340 0.203) 6.618 2.197 ( -1.889 6.340 0.203) 6.618 2.197 ( 2.402 6.383 0.203) 6.823 2.372 ( -2.920 -6.795 1.825) 7.617 2.372 ( 2.863 -6.788 1.825) 7.590 2.372 ( -2.863 6.788 1.825) 7.590 2.372 ( 2.920 6.795 1.825) 7.617 2.456 ( -2.512 -5.359 1.053) 6.012 2.456 ( 2.285 -5.333 1.053) 5.897 2.456 ( -2.285 5.333 1.053) 5.897 2.456 ( 2.512 5.359 1.053) 6.012 2.608 ( -0.971 -5.036 0.772) 5.186 2.608 ( 0.659 -5.023 0.772) 5.124 2.608 ( -0.659 5.023 0.772) 5.124 2.608 ( 0.971 5.036 0.772) 5.186 3.069 ( -3.003 -8.775 0.193) 9.276 3.069 ( 2.996 -8.774 0.193) 9.274 3.069 ( -2.996 8.774 0.193) 9.274 3.069 ( 3.003 8.775 0.193) 9.276 3.234 ( -1.193 -0.767 0.056) 1.419 3.234 ( 0.614 -0.572 0.056) 0.841 3.234 ( -0.614 0.572 0.056) 0.841 3.234 ( 1.193 0.767 0.056) 1.419 3.488 ( -1.941 -4.049 0.064) 4.490 3.488 ( 1.888 -4.043 0.064) 4.462 3.488 ( -1.888 4.043 0.064) 4.462 3.488 ( 1.941 4.049 0.064) 4.490 3.707 ( -0.816 -2.546 0.203) 2.681 3.707 ( 0.801 -2.545 0.203) 2.676 3.707 ( -0.801 2.545 0.203) 2.676 3.707 ( 0.816 2.546 0.203) 2.681 3.883 ( -2.316 -1.721 -1.338) 3.181 3.883 ( 1.959 -1.607 -1.338) 2.865 3.883 ( -1.959 1.607 -1.338) 2.865 3.883 ( 2.316 1.721 -1.338) 3.181 4.309 ( -0.754 -1.285 -1.205) 1.916 4.309 ( -0.181 -1.232 -1.205) 1.733 4.309 ( 0.181 1.232 -1.205) 1.733 4.309 ( 0.754 1.285 -1.205) 1.916 4.567 ( -0.584 -1.872 -1.718) 2.607 4.567 ( -0.074 -1.850 -1.718) 2.525 4.567 ( 0.074 1.850 -1.718) 2.525 4.567 ( 0.584 1.872 -1.718) 2.607 4.972 ( -2.401 -1.852 -2.825) 4.144 4.972 ( 1.171 -1.526 -2.825) 3.417 4.972 ( -1.171 1.526 -2.825) 3.417 4.972 ( 2.401 1.852 -2.825) 4.144 5.399 ( -1.836 -8.763 1.214) 9.035 5.399 ( 1.683 -8.755 1.214) 8.998 5.399 ( -1.683 8.755 1.214) 8.998 5.399 ( 1.836 8.763 1.214) 9.035 5.841 ( -1.918 -3.085 -1.138) 3.806 5.841 ( 0.507 -2.943 -1.138) 3.196 5.841 ( -0.507 2.943 -1.138) 3.196 5.841 ( 1.918 3.085 -1.138) 3.806 6.049 ( -1.967 -3.270 -0.803) 3.899 6.049 ( -0.445 -3.126 -0.803) 3.258 6.049 ( 0.445 3.126 -0.803) 3.258 6.049 ( 1.967 3.270 -0.803) 3.899 6.327 ( -3.073 -2.559 -0.568) 4.039 6.327 ( 1.368 -2.158 -0.568) 2.617 6.327 ( -1.368 2.158 -0.568) 2.617 6.327 ( 3.073 2.559 -0.568) 4.039 6.671 ( -2.120 -7.706 4.215) 9.036 6.671 ( 1.963 -7.696 4.215) 8.992 6.671 ( -1.963 7.696 4.215) 8.992 6.671 ( 2.120 7.706 4.215) 9.036 7.242 ( -0.663 -3.374 -0.236) 3.447 7.242 ( 0.577 -3.370 -0.236) 3.428 7.242 ( -0.577 3.370 -0.236) 3.428 7.242 ( 0.663 3.374 -0.236) 3.447 ======================= Grid point 70 (25/48) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( 0.000 0.000 10.913) 10.913 0.776 ( 0.000 0.000 15.572) 15.572 0.892 ( 0.000 0.000 -7.045) 7.045 1.026 ( 0.000 0.000 16.598) 16.598 1.094 ( 0.000 0.000 12.484) 12.484 1.136 ( 0.000 0.000 -2.254) 2.254 1.174 ( 0.000 0.000 3.930) 3.930 1.265 ( 0.000 0.000 -0.429) 0.429 1.279 ( 0.000 0.000 -1.696) 1.696 1.360 ( 0.000 0.000 -0.146) 0.146 1.401 ( 0.000 0.000 -1.236) 1.236 1.525 ( 0.000 0.000 -1.778) 1.778 1.566 ( 0.000 0.000 6.813) 6.813 1.601 ( 0.000 0.000 -7.795) 7.795 1.639 ( 0.000 0.000 -5.613) 5.613 1.662 ( 0.000 0.000 -4.157) 4.157 1.697 ( 0.000 0.000 3.884) 3.884 1.781 ( 0.000 0.000 0.043) 0.043 1.797 ( 0.000 0.000 -6.015) 6.015 1.869 ( 0.000 0.000 0.893) 0.893 1.888 ( 0.000 0.000 2.727) 2.727 1.922 ( 0.000 0.000 3.304) 3.304 1.923 ( 0.000 0.000 -1.179) 1.179 1.967 ( 0.000 0.000 -6.894) 6.894 2.037 ( 0.000 0.000 -3.061) 3.061 2.112 ( 0.000 0.000 0.325) 0.325 2.142 ( 0.000 0.000 -3.839) 3.839 2.151 ( 0.000 0.000 2.419) 2.419 2.229 ( 0.000 0.000 -1.381) 1.381 2.287 ( 0.000 0.000 1.088) 1.088 2.350 ( 0.000 0.000 -3.884) 3.884 2.387 ( 0.000 0.000 -4.105) 4.105 2.424 ( 0.000 0.000 0.600) 0.600 2.430 ( 0.000 0.000 3.001) 3.001 2.433 ( 0.000 0.000 3.346) 3.346 2.472 ( 0.000 0.000 -1.650) 1.650 2.616 ( 0.000 0.000 -0.499) 0.499 2.724 ( 0.000 0.000 -4.978) 4.978 2.808 ( 0.000 0.000 6.027) 6.027 2.913 ( 0.000 0.000 1.125) 1.125 2.975 ( 0.000 0.000 -2.131) 2.131 3.004 ( 0.000 0.000 -2.304) 2.304 3.125 ( 0.000 0.000 -1.627) 1.627 3.135 ( 0.000 0.000 -1.482) 1.482 3.238 ( 0.000 0.000 3.353) 3.353 3.309 ( 0.000 0.000 -1.445) 1.445 3.309 ( 0.000 0.000 -1.298) 1.298 3.381 ( 0.000 0.000 -3.453) 3.453 3.407 ( 0.000 0.000 -0.962) 0.962 3.437 ( 0.000 0.000 -1.395) 1.395 3.506 ( 0.000 0.000 4.590) 4.590 3.650 ( 0.000 0.000 -1.918) 1.918 3.699 ( 0.000 0.000 3.698) 3.698 3.701 ( 0.000 0.000 -0.204) 0.204 3.738 ( 0.000 0.000 -1.731) 1.731 3.749 ( 0.000 0.000 2.078) 2.078 3.809 ( 0.000 0.000 -1.656) 1.656 3.856 ( 0.000 0.000 1.200) 1.200 3.872 ( 0.000 0.000 0.377) 0.377 3.892 ( 0.000 0.000 -3.554) 3.554 4.056 ( 0.000 0.000 0.589) 0.589 4.158 ( 0.000 0.000 -3.980) 3.980 4.214 ( 0.000 0.000 0.183) 0.183 4.270 ( 0.000 0.000 -2.625) 2.625 4.450 ( 0.000 0.000 -0.619) 0.619 4.458 ( 0.000 0.000 -2.170) 2.170 4.663 ( 0.000 0.000 0.325) 0.325 4.678 ( 0.000 0.000 0.699) 0.699 4.834 ( 0.000 0.000 2.680) 2.680 4.843 ( 0.000 0.000 2.528) 2.528 5.069 ( 0.000 0.000 -0.831) 0.831 5.082 ( 0.000 0.000 -2.865) 2.865 5.259 ( 0.000 0.000 2.010) 2.010 5.345 ( 0.000 0.000 -1.894) 1.894 5.676 ( 0.000 0.000 0.228) 0.228 5.682 ( 0.000 0.000 -0.026) 0.026 5.699 ( 0.000 0.000 0.546) 0.546 5.701 ( 0.000 0.000 0.456) 0.456 5.717 ( 0.000 0.000 0.893) 0.893 5.780 ( 0.000 0.000 -1.938) 1.938 5.809 ( 0.000 0.000 2.017) 2.017 5.890 ( 0.000 0.000 -2.016) 2.016 6.148 ( 0.000 0.000 1.711) 1.711 6.188 ( 0.000 0.000 -0.306) 0.306 6.189 ( 0.000 0.000 -0.832) 0.832 6.224 ( 0.000 0.000 -1.918) 1.918 6.339 ( 0.000 0.000 6.971) 6.971 6.464 ( 0.000 0.000 1.467) 1.467 6.488 ( 0.000 0.000 2.232) 2.232 6.767 ( 0.000 0.000 -9.166) 9.166 6.878 ( 0.000 0.000 1.741) 1.741 6.925 ( 0.000 0.000 1.813) 1.813 6.940 ( 0.000 0.000 10.749) 10.749 7.246 ( 0.000 0.000 1.187) 1.187 7.247 ( 0.000 0.000 -1.884) 1.884 7.379 ( 0.000 0.000 -5.949) 5.949 ======================= Grid point 71 (26/48) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.599 ( 7.224 0.000 9.254) 11.740 0.833 ( 5.511 0.000 13.318) 14.413 0.922 ( -1.248 0.000 -4.213) 4.394 1.029 ( -0.661 0.000 8.050) 8.078 1.086 ( -5.007 0.000 1.687) 5.283 1.089 ( 4.512 0.000 17.347) 17.924 1.242 ( 5.638 0.000 1.125) 5.749 1.279 ( 0.393 0.000 -0.862) 0.947 1.286 ( 1.114 0.000 -1.538) 1.899 1.343 ( -0.749 0.000 -0.906) 1.176 1.392 ( -1.142 0.000 -1.957) 2.266 1.473 ( -5.725 0.000 -5.496) 7.936 1.548 ( -4.890 0.000 0.745) 4.947 1.571 ( -5.913 0.000 -2.968) 6.616 1.590 ( 2.443 0.000 5.754) 6.251 1.650 ( 1.373 0.000 -7.099) 7.230 1.715 ( 0.740 0.000 4.864) 4.920 1.757 ( -2.057 0.000 -1.184) 2.374 1.758 ( -3.235 0.000 -6.511) 7.271 1.838 ( -2.287 0.000 0.526) 2.346 1.862 ( -0.504 0.000 2.700) 2.747 1.909 ( -1.331 0.000 3.007) 3.289 1.961 ( 2.840 0.000 0.771) 2.943 2.037 ( 4.671 0.000 -5.441) 7.171 2.057 ( -2.344 0.000 -0.894) 2.508 2.139 ( 5.583 0.000 -0.146) 5.585 2.141 ( -0.454 0.000 -4.810) 4.831 2.182 ( 2.531 0.000 -1.153) 2.781 2.246 ( 1.779 0.000 -1.056) 2.069 2.285 ( -0.786 0.000 -0.001) 0.786 2.339 ( -0.946 0.000 -0.348) 1.008 2.359 ( -2.770 0.000 -2.256) 3.572 2.427 ( 0.421 0.000 -0.714) 0.829 2.444 ( 2.159 0.000 2.063) 2.986 2.463 ( -0.937 0.000 -1.877) 2.098 2.484 ( 3.330 0.000 0.155) 3.334 2.574 ( -3.424 0.000 0.684) 3.491 2.638 ( -5.083 0.000 -3.158) 5.984 2.881 ( 4.158 0.000 2.231) 4.719 2.926 ( 1.210 0.000 0.775) 1.437 2.969 ( -0.676 0.000 -1.407) 1.561 2.997 ( -1.544 0.000 -1.255) 1.990 3.124 ( 0.133 0.000 -1.394) 1.400 3.138 ( 0.196 0.000 -1.543) 1.556 3.263 ( 2.363 0.000 2.775) 3.645 3.278 ( -1.933 0.000 -0.733) 2.068 3.297 ( -2.155 0.000 -0.227) 2.166 3.363 ( -1.835 0.000 -1.319) 2.260 3.377 ( 0.297 0.000 -1.096) 1.135 3.451 ( -0.226 0.000 -3.615) 3.622 3.524 ( 1.850 0.000 2.402) 3.032 3.625 ( -2.379 0.000 -1.525) 2.826 3.691 ( -0.153 0.000 3.791) 3.794 3.711 ( 0.999 0.000 -0.141) 1.009 3.741 ( -1.843 0.000 1.607) 2.446 3.742 ( 0.057 0.000 -1.134) 1.135 3.820 ( 1.665 0.000 -1.856) 2.493 3.854 ( -0.019 0.000 0.797) 0.798 3.868 ( -0.417 0.000 0.250) 0.486 3.883 ( -0.991 0.000 -3.494) 3.632 4.065 ( 0.928 0.000 0.181) 0.945 4.131 ( -2.142 0.000 -2.300) 3.143 4.232 ( 1.330 0.000 -1.297) 1.858 4.267 ( -0.420 0.000 -2.534) 2.569 4.447 ( 0.396 0.000 -0.622) 0.737 4.467 ( 0.154 0.000 -1.641) 1.648 4.689 ( 2.250 0.000 1.170) 2.536 4.712 ( 2.440 0.000 0.026) 2.440 4.837 ( 0.251 0.000 2.675) 2.687 4.843 ( -0.021 0.000 2.566) 2.566 5.023 ( -2.650 0.000 -0.201) 2.658 5.059 ( -2.615 0.000 -2.644) 3.719 5.288 ( 2.435 0.000 1.984) 3.141 5.350 ( -0.093 0.000 -0.643) 0.649 5.678 ( 0.231 0.000 0.237) 0.331 5.683 ( 0.100 0.000 0.028) 0.103 5.697 ( -0.161 0.000 0.518) 0.542 5.699 ( -0.175 0.000 0.423) 0.457 5.742 ( 2.261 0.000 0.438) 2.303 5.815 ( 1.463 0.000 -2.537) 2.929 5.834 ( 2.159 0.000 1.637) 2.710 5.913 ( 2.612 0.000 -1.687) 3.109 6.158 ( 1.057 0.000 1.398) 1.753 6.193 ( 0.493 0.000 -0.543) 0.734 6.203 ( 1.462 0.000 -0.980) 1.760 6.218 ( -0.548 0.000 -1.684) 1.771 6.295 ( -3.046 0.000 5.191) 6.019 6.455 ( -1.865 0.000 0.679) 1.985 6.487 ( 0.437 0.000 2.411) 2.450 6.626 ( -9.494 0.000 -3.281) 10.045 6.879 ( 0.679 0.000 2.776) 2.857 6.920 ( -1.044 0.000 2.000) 2.256 7.050 ( 7.124 0.000 3.034) 7.743 7.214 ( -2.178 0.000 -1.345) 2.560 7.277 ( 2.079 0.000 0.548) 2.150 7.371 ( -1.229 0.000 -3.540) 3.747 ======================= Grid point 72 (27/48) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.776 ( -10.243 0.000 6.336) 12.044 0.776 ( 10.243 0.000 6.336) 12.044 0.962 ( -7.378 0.000 8.080) 10.942 0.962 ( 7.378 0.000 8.080) 10.942 1.109 ( -3.811 0.000 5.604) 6.777 1.109 ( 3.811 0.000 5.604) 6.777 1.288 ( -0.582 0.000 -0.691) 0.904 1.288 ( 0.582 0.000 -0.691) 0.904 1.360 ( -1.952 0.000 -2.551) 3.212 1.360 ( 1.952 0.000 -2.551) 3.212 1.365 ( -5.965 0.000 -1.963) 6.280 1.365 ( 5.965 0.000 -1.963) 6.280 1.484 ( -1.611 0.000 1.035) 1.915 1.484 ( 1.611 0.000 1.035) 1.915 1.656 ( -4.341 0.000 3.826) 5.787 1.656 ( 4.341 0.000 3.826) 5.787 1.695 ( -3.026 0.000 -6.631) 7.289 1.695 ( 3.026 0.000 -6.631) 7.289 1.786 ( -3.041 0.000 1.049) 3.217 1.786 ( 3.041 0.000 1.049) 3.217 1.878 ( -1.657 0.000 2.815) 3.267 1.878 ( 1.657 0.000 2.815) 3.267 2.006 ( -2.382 0.000 0.894) 2.545 2.006 ( 2.382 0.000 0.894) 2.545 2.111 ( -2.812 0.000 -5.735) 6.388 2.111 ( 2.812 0.000 -5.735) 6.388 2.233 ( -2.816 0.000 -0.940) 2.969 2.233 ( 2.816 0.000 -0.940) 2.969 2.272 ( -4.677 0.000 0.207) 4.682 2.272 ( 4.677 0.000 0.207) 4.682 2.296 ( -3.337 0.000 -0.953) 3.470 2.296 ( 3.337 0.000 -0.953) 3.470 2.442 ( -1.100 0.000 -1.658) 1.990 2.442 ( 1.100 0.000 -1.658) 1.990 2.505 ( -3.164 0.000 1.024) 3.325 2.505 ( 3.164 0.000 1.024) 3.325 2.557 ( -3.341 0.000 -2.652) 4.266 2.557 ( 3.341 0.000 -2.652) 4.266 2.947 ( -3.092 0.000 0.551) 3.140 2.947 ( 3.092 0.000 0.551) 3.140 2.951 ( -1.188 0.000 -0.156) 1.198 2.951 ( 1.188 0.000 -0.156) 1.198 3.134 ( -0.632 0.000 -1.262) 1.411 3.134 ( 0.632 0.000 -1.262) 1.411 3.263 ( -0.732 0.000 -0.033) 0.733 3.263 ( 0.732 0.000 -0.033) 0.733 3.316 ( -2.917 0.000 1.318) 3.201 3.316 ( 2.917 0.000 1.318) 3.201 3.418 ( -2.853 0.000 -3.544) 4.550 3.418 ( 2.853 0.000 -3.544) 4.550 3.572 ( -2.911 0.000 -0.246) 2.922 3.572 ( 2.911 0.000 -0.246) 2.922 3.704 ( -1.498 0.000 2.764) 3.144 3.704 ( 1.498 0.000 2.764) 3.144 3.732 ( -0.983 0.000 -0.269) 1.020 3.732 ( 0.983 0.000 -0.269) 1.020 3.856 ( -1.783 0.000 -2.916) 3.418 3.856 ( 1.783 0.000 -2.916) 3.418 3.859 ( -0.429 0.000 0.219) 0.482 3.859 ( 0.429 0.000 0.219) 0.482 4.092 ( -1.826 0.000 -0.852) 2.015 4.092 ( 1.826 0.000 -0.852) 2.015 4.254 ( -0.902 0.000 -2.181) 2.360 4.254 ( 0.902 0.000 -2.181) 2.360 4.461 ( -0.744 0.000 -0.957) 1.212 4.461 ( 0.744 0.000 -0.957) 1.212 4.727 ( -1.097 0.000 1.100) 1.553 4.727 ( 1.097 0.000 1.100) 1.553 4.841 ( -0.192 0.000 2.637) 2.644 4.841 ( 0.192 0.000 2.637) 2.644 5.011 ( -1.554 0.000 -1.505) 2.163 5.011 ( 1.554 0.000 -1.505) 2.163 5.331 ( -1.853 0.000 1.300) 2.264 5.331 ( 1.853 0.000 1.300) 2.264 5.683 ( -0.184 0.000 0.189) 0.264 5.683 ( 0.184 0.000 0.189) 0.264 5.696 ( -0.102 0.000 0.414) 0.427 5.696 ( 0.102 0.000 0.414) 0.427 5.789 ( -2.464 0.000 -1.293) 2.783 5.789 ( 2.464 0.000 -1.293) 2.783 5.910 ( -3.543 0.000 1.240) 3.754 5.910 ( 3.543 0.000 1.240) 3.754 6.188 ( -2.186 0.000 1.290) 2.539 6.188 ( 2.186 0.000 1.290) 2.539 6.206 ( -0.737 0.000 -1.115) 1.336 6.206 ( 0.737 0.000 -1.115) 1.336 6.352 ( -7.868 0.000 -1.808) 8.073 6.352 ( 7.868 0.000 -1.808) 8.073 6.511 ( -2.447 0.000 1.328) 2.784 6.511 ( 2.447 0.000 1.328) 2.784 6.898 ( -1.161 0.000 2.692) 2.932 6.898 ( 1.161 0.000 2.692) 2.932 7.157 ( -4.070 0.000 -0.820) 4.152 7.157 ( 4.070 0.000 -0.820) 4.152 7.328 ( -2.964 0.000 -0.047) 2.965 7.328 ( 2.964 0.000 -0.047) 2.965 ======================= Grid point 75 (28/48) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( 0.000 9.136 8.672) 12.596 0.745 ( 0.000 -0.464 17.655) 17.661 0.934 ( 0.000 4.076 -6.398) 7.586 1.091 ( 0.000 2.858 6.993) 7.554 1.195 ( 0.000 2.044 3.015) 3.643 1.217 ( 0.000 11.835 9.552) 15.209 1.249 ( 0.000 1.867 -3.803) 4.237 1.303 ( 0.000 4.876 1.814) 5.202 1.310 ( 0.000 4.374 -2.110) 4.857 1.329 ( 0.000 3.540 1.748) 3.948 1.398 ( 0.000 -0.609 -1.309) 1.443 1.540 ( 0.000 0.577 -0.038) 0.579 1.581 ( 0.000 -1.044 1.177) 1.573 1.597 ( 0.000 0.407 -7.681) 7.691 1.657 ( 0.000 -0.638 -1.020) 1.203 1.659 ( 0.000 3.737 2.533) 4.514 1.712 ( 0.000 -5.803 -4.072) 7.089 1.757 ( 0.000 2.540 2.311) 3.434 1.809 ( 0.000 1.330 -2.542) 2.869 1.828 ( 0.000 -7.871 -5.573) 9.644 1.838 ( 0.000 -3.001 -0.348) 3.021 1.859 ( 0.000 -3.223 2.608) 4.146 1.880 ( 0.000 -0.831 -1.604) 1.806 1.982 ( 0.000 5.688 2.734) 6.311 1.998 ( 0.000 -5.294 0.418) 5.311 2.094 ( 0.000 0.980 -3.004) 3.160 2.145 ( 0.000 -0.538 0.320) 0.626 2.152 ( 0.000 -1.774 -3.218) 3.675 2.287 ( 0.000 -2.469 -1.212) 2.751 2.293 ( 0.000 4.268 0.305) 4.279 2.324 ( 0.000 0.270 -1.797) 1.817 2.370 ( 0.000 0.060 -0.408) 0.413 2.399 ( 0.000 -1.191 -0.158) 1.201 2.406 ( 0.000 -0.527 -0.040) 0.529 2.560 ( 0.000 2.981 2.181) 3.693 2.562 ( 0.000 8.296 1.163) 8.377 2.626 ( 0.000 3.639 0.339) 3.655 2.719 ( 0.000 0.516 -3.772) 3.807 2.797 ( 0.000 0.278 3.744) 3.754 2.886 ( 0.000 -3.585 1.659) 3.950 2.922 ( 0.000 -5.379 -0.888) 5.452 2.957 ( 0.000 -4.669 -1.796) 5.003 3.134 ( 0.000 0.595 -1.111) 1.261 3.141 ( 0.000 0.604 -1.304) 1.437 3.267 ( 0.000 -3.286 -1.325) 3.543 3.274 ( 0.000 0.557 -0.228) 0.602 3.312 ( 0.000 3.401 3.042) 4.563 3.342 ( 0.000 -3.342 0.962) 3.478 3.391 ( 0.000 -4.174 -1.224) 4.350 3.481 ( 0.000 6.968 -4.031) 8.050 3.492 ( 0.000 -1.621 2.711) 3.158 3.572 ( 0.000 -5.644 1.029) 5.737 3.681 ( 0.000 0.065 -0.924) 0.927 3.708 ( 0.000 -1.326 -1.084) 1.712 3.750 ( 0.000 -0.699 1.276) 1.455 3.787 ( 0.000 2.404 0.008) 2.404 3.833 ( 0.000 1.597 -1.220) 2.010 3.856 ( 0.000 -0.686 1.379) 1.540 3.890 ( 0.000 -0.150 -3.887) 3.890 3.895 ( 0.000 1.403 -0.430) 1.467 4.128 ( 0.000 6.571 -0.997) 6.646 4.190 ( 0.000 3.110 -3.375) 4.589 4.236 ( 0.000 2.464 -0.875) 2.615 4.278 ( 0.000 0.712 -2.430) 2.532 4.451 ( 0.000 0.216 -0.752) 0.783 4.462 ( 0.000 0.205 -1.817) 1.828 4.627 ( 0.000 -4.518 0.450) 4.540 4.629 ( 0.000 -3.289 -0.503) 3.327 4.850 ( 0.000 1.373 1.575) 2.089 4.866 ( 0.000 1.966 1.688) 2.592 5.016 ( 0.000 -3.759 -0.096) 3.760 5.053 ( 0.000 -2.953 -2.826) 4.087 5.221 ( 0.000 -1.384 1.303) 1.901 5.284 ( 0.000 -2.685 -1.262) 2.967 5.613 ( 0.000 -5.094 0.141) 5.096 5.620 ( 0.000 -3.435 -0.158) 3.439 5.752 ( 0.000 3.927 0.232) 3.934 5.765 ( 0.000 3.544 -0.423) 3.569 5.801 ( 0.000 3.250 1.428) 3.550 5.861 ( 0.000 5.229 -1.407) 5.415 5.895 ( 0.000 8.971 -0.435) 8.981 5.935 ( 0.000 4.048 -1.576) 4.344 6.102 ( 0.000 -4.790 0.313) 4.801 6.122 ( 0.000 -4.379 -1.314) 4.572 6.215 ( 0.000 0.493 -0.026) 0.494 6.220 ( 0.000 0.853 -0.492) 0.985 6.335 ( 0.000 -0.769 5.474) 5.528 6.480 ( 0.000 1.676 1.557) 2.288 6.524 ( 0.000 3.443 2.044) 4.004 6.728 ( 0.000 -4.227 -9.050) 9.988 6.900 ( 0.000 1.986 2.945) 3.552 6.909 ( 0.000 -2.726 10.226) 10.584 6.976 ( 0.000 4.792 1.563) 5.040 7.254 ( 0.000 0.874 0.975) 1.310 7.262 ( 0.000 0.338 -2.616) 2.638 7.306 ( 0.000 -5.261 -2.870) 5.993 ======================= Grid point 76 (29/48) ======================= q-point: ( 0.25 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 5.970 6.436 8.371) 12.130 0.802 ( 5.529 0.267 15.825) 16.765 0.954 ( -0.190 2.229 -4.794) 5.291 1.045 ( -4.252 2.880 8.793) 10.183 1.199 ( -2.996 3.145 -0.848) 4.426 1.210 ( -3.148 0.491 1.541) 3.539 1.238 ( 3.196 6.350 3.937) 8.126 1.278 ( -0.453 4.759 3.528) 5.941 1.313 ( 0.905 3.524 -0.013) 3.639 1.341 ( 2.030 1.487 -3.796) 4.554 1.405 ( 0.394 0.986 -1.501) 1.839 1.491 ( -5.921 2.117 -4.654) 7.823 1.538 ( -3.659 -0.192 2.056) 4.202 1.557 ( -2.756 -0.051 -0.466) 2.796 1.620 ( -0.178 0.813 -0.175) 0.851 1.662 ( 0.541 -0.240 -2.164) 2.244 1.711 ( -0.337 -1.282 -2.643) 2.957 1.763 ( -1.311 -0.169 -2.198) 2.565 1.787 ( 0.083 4.769 0.825) 4.841 1.856 ( -0.571 -1.854 0.466) 1.995 1.861 ( 1.583 0.949 -0.497) 1.911 1.904 ( 3.698 -6.594 -2.789) 8.059 1.911 ( 3.425 -1.219 1.365) 3.883 1.950 ( -1.771 3.053 2.163) 4.140 2.018 ( -0.028 -4.768 -1.050) 4.882 2.128 ( -0.765 -0.868 -3.496) 3.682 2.136 ( 3.123 -0.298 0.472) 3.172 2.184 ( 3.711 0.733 0.857) 3.878 2.295 ( -0.022 1.018 0.551) 1.158 2.313 ( 0.659 3.412 -2.076) 4.047 2.329 ( 1.329 -0.863 -0.453) 1.648 2.341 ( -1.444 -2.837 0.269) 3.195 2.372 ( -1.989 -0.283 -0.847) 2.181 2.441 ( 1.415 -1.394 -1.951) 2.785 2.527 ( -2.874 2.446 1.389) 4.021 2.536 ( -3.638 -0.924 0.690) 3.816 2.603 ( 0.980 9.139 -0.282) 9.195 2.693 ( -2.209 6.389 -3.743) 7.727 2.846 ( 3.231 -2.960 2.814) 5.207 2.900 ( 1.327 -3.459 1.131) 3.874 2.913 ( -0.720 -5.311 -0.006) 5.360 2.963 ( -0.385 -3.959 -1.056) 4.116 3.137 ( 0.484 1.147 -1.024) 1.612 3.148 ( 0.602 0.708 -1.009) 1.372 3.246 ( -1.302 -1.836 -0.482) 2.302 3.275 ( -1.686 -1.158 -0.317) 2.070 3.317 ( 1.696 1.463 1.750) 2.843 3.340 ( 0.967 0.316 1.069) 1.476 3.395 ( -0.154 -4.639 -2.283) 5.173 3.445 ( -2.727 4.756 -0.526) 5.507 3.517 ( 1.564 -0.120 -0.108) 1.573 3.567 ( -0.661 -4.796 0.600) 4.879 3.678 ( -0.075 -0.177 -0.078) 0.207 3.708 ( 0.400 -0.354 -0.710) 0.888 3.730 ( -1.589 -1.159 0.692) 2.085 3.786 ( -1.945 2.367 -1.105) 3.257 3.824 ( 0.793 -0.084 -0.652) 1.030 3.859 ( -0.087 -0.306 0.663) 0.736 3.875 ( -0.415 0.143 -1.531) 1.593 3.898 ( -0.296 1.038 -1.964) 2.242 4.128 ( 0.129 5.840 -0.836) 5.901 4.166 ( -1.736 3.480 -1.884) 4.321 4.251 ( 1.020 1.899 -1.813) 2.817 4.276 ( -0.230 0.964 -2.492) 2.682 4.453 ( 0.579 0.671 -0.671) 1.112 4.469 ( 0.286 0.209 -1.561) 1.601 4.646 ( 1.778 -4.160 0.512) 4.553 4.662 ( 2.078 -4.271 -0.407) 4.767 4.861 ( 0.995 1.906 1.580) 2.668 4.872 ( 0.583 2.314 1.659) 2.906 4.993 ( -1.570 -2.411 0.056) 2.878 5.032 ( -2.091 -2.465 -2.649) 4.179 5.234 ( 1.223 -2.560 1.283) 3.114 5.279 ( -0.592 -3.530 -0.585) 3.627 5.615 ( 0.589 -4.762 0.408) 4.816 5.633 ( 0.486 -3.426 -0.359) 3.479 5.746 ( -0.855 2.652 0.341) 2.808 5.749 ( -0.374 3.348 0.455) 3.400 5.807 ( 0.977 3.903 0.542) 4.060 5.865 ( -0.589 3.107 -0.826) 3.268 5.930 ( 1.958 7.606 -0.610) 7.878 5.977 ( 4.218 5.790 -1.996) 7.437 6.103 ( 0.610 -5.418 0.561) 5.481 6.130 ( 0.357 -4.501 -0.876) 4.599 6.207 ( -0.186 0.520 -0.002) 0.552 6.226 ( 0.291 0.888 -0.711) 1.174 6.311 ( -1.297 0.508 3.446) 3.717 6.469 ( -2.888 1.053 -0.120) 3.077 6.512 ( -0.006 2.709 2.599) 3.754 6.616 ( -6.925 -0.676 -2.727) 7.473 6.909 ( 1.010 2.573 3.293) 4.299 6.961 ( -1.143 3.520 3.951) 5.414 7.021 ( 7.363 -2.771 1.754) 8.060 7.222 ( -2.753 -0.326 -1.934) 3.380 7.273 ( 0.763 -0.027 0.106) 0.770 7.307 ( -0.222 -4.387 -1.503) 4.642 ======================= Grid point 77 (30/48) ======================= q-point: (-0.50 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.831 ( -8.838 4.134 5.768) 11.334 0.831 ( 8.838 4.134 5.768) 11.334 0.943 ( -6.852 -0.002 10.823) 12.809 0.943 ( 6.852 -0.002 10.823) 12.809 1.172 ( -1.274 -0.677 -1.720) 2.245 1.172 ( 1.274 -0.677 -1.720) 2.245 1.280 ( -1.720 4.069 1.001) 4.530 1.280 ( 1.720 4.069 1.001) 4.530 1.348 ( -2.253 1.272 -4.283) 5.004 1.348 ( 2.253 1.272 -4.283) 5.004 1.417 ( -1.336 3.251 -1.739) 3.922 1.417 ( 1.336 3.251 -1.739) 3.922 1.507 ( -1.661 2.383 2.198) 3.642 1.507 ( 1.661 2.383 2.198) 3.642 1.644 ( -2.227 -2.138 -0.720) 3.169 1.644 ( 2.227 -2.138 -0.720) 3.169 1.722 ( -1.710 2.235 -3.711) 4.658 1.722 ( 1.710 2.235 -3.711) 4.658 1.823 ( -2.368 2.953 2.266) 4.411 1.823 ( 2.368 2.953 2.266) 4.411 1.899 ( -2.298 1.101 -0.097) 2.550 1.899 ( 2.298 1.101 -0.097) 2.550 1.944 ( -0.984 -3.065 -0.316) 3.234 1.944 ( 0.984 -3.065 -0.316) 3.234 2.068 ( -4.659 -2.422 -0.203) 5.255 2.068 ( 4.659 -2.422 -0.203) 5.255 2.216 ( -3.373 -1.814 0.702) 3.894 2.216 ( 3.373 -1.814 0.702) 3.894 2.295 ( -0.911 1.989 1.300) 2.545 2.295 ( 0.911 1.989 1.300) 2.545 2.331 ( -1.386 1.543 -2.207) 3.028 2.331 ( 1.386 1.543 -2.207) 3.028 2.401 ( -4.626 -1.180 -1.761) 5.088 2.401 ( 4.626 -1.180 -1.761) 5.088 2.501 ( -1.015 -2.621 0.152) 2.815 2.501 ( 1.015 -2.621 0.152) 2.815 2.644 ( -2.707 9.213 -2.682) 9.970 2.644 ( 2.707 9.213 -2.682) 9.970 2.892 ( -1.564 -4.341 1.371) 4.814 2.892 ( 1.564 -4.341 1.371) 4.814 2.935 ( -2.030 -3.309 0.328) 3.896 2.935 ( 2.030 -3.309 0.328) 3.896 3.151 ( -0.595 1.358 -0.837) 1.703 3.151 ( 0.595 1.358 -0.837) 1.703 3.239 ( -1.153 -1.450 0.027) 1.852 3.239 ( 1.153 -1.450 0.027) 1.852 3.360 ( -1.633 -0.768 -0.066) 1.806 3.360 ( 1.633 -0.768 -0.066) 1.806 3.392 ( -2.117 1.668 -0.675) 2.779 3.392 ( 2.117 1.668 -0.675) 2.779 3.546 ( -1.424 -2.339 -0.169) 2.744 3.546 ( 1.424 -2.339 -0.169) 2.744 3.691 ( -1.445 -0.392 0.739) 1.670 3.691 ( 1.445 -0.392 0.739) 1.670 3.740 ( -2.164 0.191 -1.148) 2.457 3.740 ( 2.164 0.191 -1.148) 2.457 3.845 ( -1.011 -0.581 -0.447) 1.249 3.845 ( 1.011 -0.581 -0.447) 1.249 3.885 ( -0.928 0.916 -1.360) 1.884 3.885 ( 0.928 0.916 -1.360) 1.884 4.138 ( -1.026 4.539 -1.000) 4.759 4.138 ( 1.026 4.539 -1.000) 4.759 4.268 ( -0.678 1.305 -2.275) 2.709 4.268 ( 0.678 1.305 -2.275) 2.709 4.467 ( -0.541 0.638 -1.018) 1.317 4.467 ( 0.541 0.638 -1.018) 1.317 4.675 ( -0.813 -4.496 0.360) 4.584 4.675 ( 0.813 -4.496 0.360) 4.584 4.877 ( -0.411 2.644 1.814) 3.232 4.877 ( 0.411 2.644 1.814) 3.232 4.990 ( -1.589 -1.818 -1.495) 2.840 4.990 ( 1.589 -1.818 -1.495) 2.840 5.260 ( -1.343 -3.861 0.643) 4.138 5.260 ( 1.343 -3.861 0.643) 4.138 5.629 ( -0.690 -3.956 0.142) 4.018 5.629 ( 0.690 -3.956 0.142) 4.018 5.742 ( -0.283 2.629 0.469) 2.686 5.742 ( 0.283 2.629 0.469) 2.686 5.836 ( -1.895 3.039 -0.878) 3.688 5.836 ( 1.895 3.039 -0.878) 3.688 5.987 ( -2.915 6.223 0.999) 6.944 5.987 ( 2.915 6.223 0.999) 6.944 6.124 ( -0.999 -5.062 -0.174) 5.162 6.124 ( 0.999 -5.062 -0.174) 5.162 6.220 ( -0.985 0.834 -0.723) 1.480 6.220 ( 0.985 0.834 -0.723) 1.480 6.357 ( -6.392 0.186 -1.258) 6.517 6.357 ( 6.392 0.186 -1.258) 6.517 6.536 ( -2.193 2.656 1.466) 3.743 6.536 ( 2.193 2.656 1.466) 3.743 6.934 ( -1.503 3.307 3.561) 5.087 6.934 ( 1.503 3.307 3.561) 5.087 7.146 ( -5.373 -2.206 -1.063) 5.904 7.146 ( 5.373 -2.206 -1.063) 5.904 7.293 ( -1.138 -2.079 0.094) 2.372 7.293 ( 1.138 -2.079 0.094) 2.372 ======================= Grid point 80 (31/48) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.813 ( 0.000 7.733 9.321) 12.111 0.832 ( 0.000 12.182 4.838) 13.108 1.025 ( 0.000 4.718 -2.818) 5.496 1.152 ( 0.000 2.947 2.759) 4.037 1.187 ( 0.000 -4.316 -0.016) 4.316 1.246 ( 0.000 -4.976 0.434) 4.994 1.263 ( 0.000 1.891 -2.600) 3.215 1.307 ( 0.000 0.427 -1.666) 1.720 1.380 ( 0.000 -0.964 -2.286) 2.481 1.454 ( 0.000 -2.737 -0.383) 2.764 1.469 ( 0.000 3.621 2.293) 4.286 1.548 ( 0.000 2.416 3.625) 4.356 1.552 ( 0.000 -1.922 -6.194) 6.486 1.608 ( 0.000 -1.500 0.600) 1.615 1.632 ( 0.000 2.254 -6.710) 7.078 1.639 ( 0.000 -0.930 -0.210) 0.953 1.713 ( 0.000 1.422 2.205) 2.624 1.724 ( 0.000 0.561 2.687) 2.745 1.744 ( 0.000 -1.705 2.740) 3.227 1.793 ( 0.000 -1.105 -0.645) 1.279 1.858 ( 0.000 2.007 -4.442) 4.874 1.898 ( 0.000 0.810 0.648) 1.037 1.919 ( 0.000 8.171 4.318) 9.242 1.934 ( 0.000 -0.612 -1.465) 1.587 2.081 ( 0.000 -0.086 -4.515) 4.516 2.118 ( 0.000 2.965 -0.234) 2.974 2.125 ( 0.000 -2.321 -5.316) 5.801 2.132 ( 0.000 -0.663 -0.286) 0.722 2.243 ( 0.000 4.528 3.142) 5.511 2.327 ( 0.000 1.434 1.738) 2.253 2.355 ( 0.000 1.243 -0.624) 1.390 2.372 ( 0.000 -0.839 0.248) 0.875 2.402 ( 0.000 2.096 -1.072) 2.354 2.450 ( 0.000 5.429 -2.588) 6.014 2.558 ( 0.000 -0.581 4.275) 4.314 2.611 ( 0.000 -3.586 1.682) 3.961 2.681 ( 0.000 -0.774 3.915) 3.990 2.764 ( 0.000 -8.097 2.334) 8.427 2.788 ( 0.000 -7.996 0.778) 8.034 2.824 ( 0.000 6.123 0.633) 6.156 2.845 ( 0.000 -3.721 -0.266) 3.730 2.897 ( 0.000 9.975 -1.997) 10.173 3.135 ( 0.000 -1.312 0.151) 1.321 3.145 ( 0.000 -0.564 -0.853) 1.023 3.196 ( 0.000 -3.543 -0.196) 3.549 3.271 ( 0.000 -1.384 -2.190) 2.591 3.295 ( 0.000 -3.755 -0.140) 3.757 3.314 ( 0.000 -0.786 0.468) 0.914 3.423 ( 0.000 5.211 4.131) 6.649 3.455 ( 0.000 -0.648 1.116) 1.291 3.463 ( 0.000 -4.055 1.354) 4.275 3.593 ( 0.000 2.260 -2.097) 3.083 3.688 ( 0.000 1.296 -1.380) 1.893 3.693 ( 0.000 -0.357 -1.139) 1.193 3.743 ( 0.000 0.378 1.402) 1.452 3.776 ( 0.000 -2.178 -0.144) 2.183 3.824 ( 0.000 -2.500 1.597) 2.966 3.841 ( 0.000 -1.089 -1.553) 1.897 3.890 ( 0.000 0.172 -4.354) 4.358 3.904 ( 0.000 -0.269 -2.180) 2.197 4.238 ( 0.000 4.141 -0.441) 4.165 4.255 ( 0.000 3.158 -2.182) 3.839 4.292 ( 0.000 0.573 -1.824) 1.912 4.292 ( 0.000 2.467 -3.398) 4.199 4.463 ( 0.000 1.174 -1.567) 1.958 4.464 ( 0.000 0.286 -1.182) 1.216 4.547 ( 0.000 -3.438 -1.442) 3.728 4.555 ( 0.000 -4.069 -1.649) 4.391 4.877 ( 0.000 1.385 0.394) 1.440 4.898 ( 0.000 1.071 0.440) 1.158 4.972 ( 0.000 -0.905 -1.160) 1.471 4.993 ( 0.000 -2.536 -2.550) 3.597 5.249 ( 0.000 4.474 1.634) 4.763 5.311 ( 0.000 4.932 -0.650) 4.975 5.518 ( 0.000 -5.096 0.937) 5.181 5.561 ( 0.000 -3.433 -0.797) 3.525 5.789 ( 0.000 0.306 1.145) 1.186 5.796 ( 0.000 1.043 0.065) 1.045 5.872 ( 0.000 3.128 1.058) 3.302 5.939 ( 0.000 -0.014 -0.744) 0.744 5.951 ( 0.000 -0.697 1.896) 2.020 5.975 ( 0.000 -1.599 -1.841) 2.438 6.042 ( 0.000 -0.370 -5.004) 5.017 6.070 ( 0.000 -0.233 -3.614) 3.621 6.224 ( 0.000 1.173 0.972) 1.523 6.275 ( 0.000 5.297 -1.152) 5.421 6.308 ( 0.000 -2.026 3.925) 4.417 6.512 ( 0.000 -0.088 -0.537) 0.544 6.602 ( 0.000 4.336 2.291) 4.903 6.628 ( 0.000 -4.237 -3.509) 5.501 6.834 ( 0.000 -4.393 8.018) 9.142 6.899 ( 0.000 -3.547 3.851) 5.235 7.102 ( 0.000 7.660 0.650) 7.688 7.212 ( 0.000 -0.442 -2.703) 2.739 7.273 ( 0.000 0.732 0.943) 1.194 7.296 ( 0.000 -0.069 -0.066) 0.095 ======================= Grid point 81 (32/48) ======================= q-point: ( 0.25 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.767 ( 0.530 5.279 8.550) 10.062 0.940 ( 6.491 11.761 6.110) 14.757 0.982 ( -4.839 1.028 -0.184) 4.950 1.082 ( -4.149 -4.363 1.511) 6.208 1.114 ( -5.788 -5.275 -1.451) 7.965 1.205 ( -5.176 4.498 2.159) 7.189 1.301 ( 3.567 1.324 -1.954) 4.277 1.357 ( 4.735 0.792 -0.818) 4.870 1.390 ( -2.741 0.168 -0.917) 2.895 1.421 ( -1.449 0.834 -1.807) 2.462 1.446 ( 0.351 4.265 -0.021) 4.280 1.549 ( 0.429 -3.584 -2.468) 4.373 1.565 ( -3.377 3.422 0.026) 4.808 1.581 ( 0.428 0.582 -1.445) 1.616 1.592 ( -1.563 1.566 -3.085) 3.796 1.611 ( -1.533 -0.517 -2.345) 2.848 1.712 ( -0.382 -2.131 -3.119) 3.797 1.737 ( -1.439 -1.409 -2.647) 3.326 1.752 ( 0.716 -3.213 1.467) 3.604 1.790 ( -0.304 -3.355 -0.279) 3.380 1.893 ( 1.916 0.381 0.158) 1.960 1.922 ( 4.572 2.901 4.822) 7.251 1.958 ( 2.258 4.222 1.636) 5.060 1.966 ( 2.764 3.731 -0.306) 4.653 2.054 ( -0.716 3.706 -2.482) 4.518 2.123 ( 1.778 1.166 4.063) 4.585 2.182 ( 2.180 2.616 -0.110) 3.407 2.200 ( 3.994 3.348 -4.060) 6.606 2.249 ( 1.512 -1.383 1.163) 2.356 2.312 ( -1.423 1.033 1.030) 2.038 2.349 ( -1.214 -0.215 -1.403) 1.867 2.364 ( -0.824 0.412 0.339) 0.981 2.384 ( -0.010 3.996 -0.457) 4.022 2.440 ( -1.099 1.338 -3.639) 4.030 2.496 ( -3.694 -0.183 2.930) 4.718 2.577 ( -4.945 1.463 0.202) 5.161 2.710 ( 3.263 -3.934 4.001) 6.491 2.769 ( 0.729 -8.438 2.750) 8.904 2.787 ( -0.388 -7.156 1.199) 7.266 2.836 ( 0.026 -1.551 -0.231) 1.568 2.847 ( 0.598 4.773 1.452) 5.024 2.899 ( -0.121 7.999 -1.941) 8.232 3.145 ( 0.605 -0.992 -0.415) 1.234 3.151 ( 1.141 -0.823 -0.113) 1.411 3.205 ( 0.653 -2.548 -0.285) 2.646 3.263 ( -1.359 -0.043 -0.849) 1.602 3.290 ( -0.673 -3.207 -0.626) 3.336 3.300 ( -0.315 -3.607 -0.240) 3.629 3.424 ( 0.409 3.121 3.198) 4.487 3.458 ( -0.051 0.697 1.518) 1.671 3.479 ( 1.583 -2.506 0.504) 3.007 3.573 ( -2.117 1.675 -1.998) 3.359 3.677 ( -0.513 0.652 -0.472) 0.955 3.700 ( 0.234 -0.142 -1.064) 1.099 3.726 ( -0.659 0.655 0.718) 1.174 3.794 ( 1.073 -1.511 -0.089) 1.856 3.801 ( -1.829 -1.968 -0.053) 2.687 3.847 ( -0.244 -0.473 -1.405) 1.502 3.869 ( -0.895 -0.641 -2.401) 2.642 3.900 ( -0.659 -0.743 -2.430) 2.626 4.231 ( -0.446 4.096 -0.550) 4.156 4.244 ( -0.964 4.019 -1.853) 4.529 4.287 ( 0.009 1.255 -1.960) 2.327 4.295 ( -0.142 0.685 -2.224) 2.331 4.473 ( 0.981 1.447 -1.315) 2.188 4.477 ( 0.851 0.811 -1.880) 2.217 4.562 ( 1.504 -3.972 -1.070) 4.379 4.578 ( 1.466 -4.230 -1.782) 4.818 4.892 ( 1.383 1.231 0.078) 1.853 4.906 ( 0.702 0.969 0.357) 1.248 4.960 ( -0.965 -0.828 -0.828) 1.518 4.982 ( -1.186 -2.310 -2.356) 3.506 5.254 ( 0.563 4.800 1.363) 5.021 5.297 ( -1.251 5.189 -0.283) 5.346 5.524 ( 0.747 -5.262 0.773) 5.370 5.564 ( -0.198 -4.434 -0.706) 4.494 5.771 ( -0.791 0.762 0.744) 1.326 5.791 ( -0.492 1.118 -0.372) 1.277 5.869 ( -0.853 1.804 -0.198) 2.005 5.900 ( -2.071 -0.757 -0.985) 2.415 5.994 ( 1.392 -0.776 -0.818) 1.791 5.996 ( 2.441 -3.453 1.550) 4.504 6.050 ( 2.311 1.270 -2.834) 3.872 6.093 ( 0.394 0.011 -1.913) 1.953 6.225 ( 0.512 1.639 0.093) 1.719 6.269 ( -0.701 4.250 -0.835) 4.388 6.303 ( 0.199 -1.306 2.010) 2.405 6.459 ( -5.728 -3.006 -2.654) 6.991 6.584 ( 0.956 4.863 3.311) 5.960 6.638 ( -0.422 3.777 0.310) 3.814 6.885 ( 3.629 -7.807 6.041) 10.517 6.911 ( 1.088 -4.353 4.249) 6.179 7.102 ( 0.472 7.672 -0.101) 7.687 7.192 ( -2.138 0.760 -2.554) 3.416 7.274 ( 0.115 0.109 0.598) 0.619 7.288 ( -0.593 -0.387 -0.031) 0.709 ======================= Grid point 82 (33/48) ======================= q-point: (-0.50 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.850 ( -7.337 0.450 6.356) 9.717 0.850 ( 7.337 0.450 6.356) 9.717 1.033 ( -1.100 -2.961 2.117) 3.803 1.033 ( 1.100 -2.961 2.117) 3.803 1.088 ( -5.687 5.735 1.488) 8.213 1.088 ( 5.687 5.735 1.488) 8.213 1.353 ( -1.351 0.799 -0.992) 1.857 1.353 ( 1.351 0.799 -0.992) 1.857 1.411 ( -1.080 2.914 -2.121) 3.763 1.411 ( 1.080 2.914 -2.121) 3.763 1.481 ( -4.705 3.416 -3.286) 6.679 1.481 ( 4.705 3.416 -3.286) 6.679 1.565 ( -1.044 0.719 -1.568) 2.017 1.565 ( 1.044 0.719 -1.568) 2.017 1.592 ( -1.032 -1.365 -2.040) 2.663 1.592 ( 1.032 -1.365 -2.040) 2.663 1.709 ( -0.648 -3.071 -3.812) 4.938 1.709 ( 0.648 -3.071 -3.812) 4.938 1.775 ( -1.184 -4.868 -0.207) 5.014 1.775 ( 1.184 -4.868 -0.207) 5.014 1.938 ( -2.334 2.968 1.739) 4.157 1.938 ( 2.334 2.968 1.739) 4.157 1.996 ( -0.636 3.096 1.871) 3.673 1.996 ( 0.636 3.096 1.871) 3.673 2.098 ( -4.685 5.404 2.621) 7.617 2.098 ( 4.685 5.404 2.621) 7.617 2.217 ( -1.965 4.225 2.429) 5.255 2.217 ( 1.965 4.225 2.429) 5.255 2.291 ( -1.420 -1.659 0.421) 2.224 2.291 ( 1.420 -1.659 0.421) 2.224 2.338 ( -1.266 0.241 -2.899) 3.173 2.338 ( 1.266 0.241 -2.899) 3.173 2.417 ( -1.431 0.058 -3.910) 4.164 2.417 ( 1.431 0.058 -3.910) 4.164 2.478 ( -3.481 2.426 2.000) 4.691 2.478 ( 3.481 2.426 2.000) 4.691 2.763 ( -1.943 -5.164 1.334) 5.676 2.763 ( 1.943 -5.164 1.334) 5.676 2.802 ( -2.400 -6.745 3.199) 7.841 2.802 ( 2.400 -6.745 3.199) 7.841 2.880 ( -1.770 7.466 -0.874) 7.723 2.880 ( 1.770 7.466 -0.874) 7.723 3.161 ( -0.741 -0.986 -0.116) 1.239 3.161 ( 0.741 -0.986 -0.116) 1.239 3.224 ( -1.989 -0.269 -0.440) 2.054 3.224 ( 1.989 -0.269 -0.440) 2.054 3.293 ( -0.805 -4.536 -0.430) 4.627 3.293 ( 0.805 -4.536 -0.430) 4.627 3.443 ( -1.352 2.038 1.920) 3.109 3.443 ( 1.352 2.038 1.920) 3.109 3.522 ( -2.795 -0.272 -1.132) 3.028 3.522 ( 2.795 -0.272 -1.132) 3.028 3.683 ( -1.114 0.114 0.300) 1.159 3.683 ( 1.114 0.114 0.300) 1.159 3.752 ( -2.542 0.301 -0.900) 2.714 3.752 ( 2.542 0.301 -0.900) 2.714 3.821 ( -1.491 -1.063 -1.000) 2.086 3.821 ( 1.491 -1.063 -1.000) 2.086 3.881 ( -1.200 -1.282 -1.680) 2.430 3.881 ( 1.200 -1.282 -1.680) 2.430 4.229 ( -0.378 4.240 -1.006) 4.374 4.229 ( 0.378 4.240 -1.006) 4.374 4.290 ( -0.289 0.664 -1.830) 1.968 4.290 ( 0.289 0.664 -1.830) 1.968 4.486 ( -0.085 1.449 -1.724) 2.254 4.486 ( 0.085 1.449 -1.724) 2.254 4.587 ( -0.640 -4.339 -1.251) 4.561 4.587 ( 0.640 -4.339 -1.251) 4.561 4.914 ( -0.424 1.190 0.093) 1.266 4.914 ( 0.424 1.190 0.093) 1.266 4.956 ( -0.988 -1.648 -1.450) 2.407 4.956 ( 0.988 -1.648 -1.450) 2.407 5.271 ( -1.277 5.221 0.576) 5.406 5.271 ( 1.277 5.221 0.576) 5.406 5.546 ( -1.394 -5.343 0.107) 5.523 5.546 ( 1.394 -5.343 0.107) 5.523 5.776 ( -0.975 1.440 -0.323) 1.769 5.776 ( 0.975 1.440 -0.323) 1.769 5.865 ( -1.057 -1.088 -1.326) 2.015 5.865 ( 1.057 -1.088 -1.326) 2.015 6.024 ( -1.300 -1.185 0.944) 1.996 6.024 ( 1.300 -1.185 0.944) 1.996 6.079 ( -1.337 -0.049 -0.151) 1.346 6.079 ( 1.337 -0.049 -0.151) 1.346 6.249 ( -1.441 2.573 -1.101) 3.148 6.249 ( 1.441 2.573 -1.101) 3.148 6.347 ( -4.809 -1.350 -1.196) 5.136 6.347 ( 4.809 -1.350 -1.196) 5.136 6.616 ( -1.735 5.934 2.356) 6.616 6.616 ( 1.735 5.934 2.356) 6.616 6.924 ( -0.365 -6.954 5.232) 8.710 6.924 ( 0.365 -6.954 5.232) 8.710 7.137 ( -3.039 4.426 -1.873) 5.686 7.137 ( 3.039 4.426 -1.873) 5.686 7.279 ( -0.386 -0.565 0.141) 0.699 7.279 ( 0.386 -0.565 0.141) 0.699 ======================= Grid point 85 (34/48) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 0.000 -4.998 -0.012) 4.998 0.989 ( 0.000 4.998 -0.012) 4.998 1.065 ( 0.000 -0.824 2.779) 2.899 1.065 ( 0.000 0.824 2.779) 2.899 1.161 ( 0.000 -0.978 -1.147) 1.507 1.161 ( 0.000 0.978 -1.147) 1.507 1.308 ( 0.000 -0.644 -3.942) 3.994 1.308 ( 0.000 0.644 -3.942) 3.994 1.381 ( 0.000 -2.666 2.596) 3.721 1.381 ( 0.000 2.666 2.596) 3.721 1.524 ( 0.000 -4.704 -2.175) 5.183 1.524 ( 0.000 4.704 -2.175) 5.183 1.539 ( 0.000 -1.773 1.619) 2.401 1.539 ( 0.000 1.773 1.619) 2.401 1.656 ( 0.000 -0.005 -3.559) 3.559 1.656 ( 0.000 0.005 -3.559) 3.559 1.744 ( 0.000 -1.223 3.226) 3.450 1.744 ( 0.000 1.223 3.226) 3.450 1.771 ( 0.000 -2.788 1.639) 3.234 1.771 ( 0.000 2.788 1.639) 3.234 1.879 ( 0.000 -0.883 -5.058) 5.134 1.879 ( 0.000 0.883 -5.058) 5.134 1.989 ( 0.000 -4.370 -0.749) 4.434 1.989 ( 0.000 4.370 -0.749) 4.434 2.072 ( 0.000 -0.574 -0.296) 0.646 2.072 ( 0.000 0.574 -0.296) 0.646 2.135 ( 0.000 -0.544 -0.959) 1.103 2.135 ( 0.000 0.544 -0.959) 1.103 2.345 ( 0.000 -1.850 0.809) 2.020 2.345 ( 0.000 1.850 0.809) 2.020 2.377 ( 0.000 -0.340 -0.688) 0.767 2.377 ( 0.000 0.340 -0.688) 0.767 2.499 ( 0.000 -4.645 2.426) 5.241 2.499 ( 0.000 4.645 2.426) 5.241 2.589 ( 0.000 -5.409 1.051) 5.510 2.589 ( 0.000 5.409 1.051) 5.510 2.591 ( 0.000 -4.362 2.388) 4.973 2.591 ( 0.000 4.362 2.389) 4.973 2.726 ( 0.000 -2.649 1.483) 3.036 2.726 ( 0.000 2.649 1.483) 3.036 3.021 ( 0.000 -8.742 2.654) 9.136 3.021 ( 0.000 8.742 2.654) 9.136 3.088 ( 0.000 -7.038 -1.173) 7.135 3.088 ( 0.000 7.038 -1.173) 7.135 3.184 ( 0.000 -2.542 -2.002) 3.236 3.184 ( 0.000 2.542 -2.002) 3.236 3.298 ( 0.000 -0.905 0.118) 0.912 3.298 ( 0.000 0.905 0.118) 0.912 3.428 ( 0.000 -0.126 0.655) 0.667 3.428 ( 0.000 0.126 0.655) 0.667 3.551 ( 0.000 -5.406 2.958) 6.163 3.551 ( 0.000 5.406 2.958) 6.163 3.697 ( 0.000 -0.719 -0.635) 0.959 3.697 ( 0.000 0.719 -0.635) 0.959 3.768 ( 0.000 -1.592 0.503) 1.670 3.768 ( 0.000 1.592 0.503) 1.670 3.795 ( 0.000 -2.573 -1.702) 3.085 3.795 ( 0.000 2.573 -1.702) 3.085 3.896 ( 0.000 -0.431 -3.817) 3.841 3.896 ( 0.000 0.431 -3.817) 3.841 4.284 ( 0.000 -0.838 -0.040) 0.839 4.284 ( 0.000 0.838 -0.040) 0.839 4.303 ( 0.000 -0.980 -3.257) 3.401 4.303 ( 0.000 0.980 -3.257) 3.401 4.485 ( 0.000 -1.042 -1.712) 2.004 4.485 ( 0.000 1.042 -1.712) 2.004 4.501 ( 0.000 -0.638 -2.162) 2.255 4.501 ( 0.000 0.638 -2.162) 2.255 4.899 ( 0.000 -0.830 0.123) 0.839 4.899 ( 0.000 0.830 0.123) 0.839 4.969 ( 0.000 -0.341 -2.191) 2.218 4.969 ( 0.000 0.341 -2.191) 2.218 5.359 ( 0.000 -4.778 0.935) 4.869 5.359 ( 0.000 4.778 0.935) 4.869 5.476 ( 0.000 -4.324 0.016) 4.324 5.476 ( 0.000 4.324 0.016) 4.324 5.796 ( 0.000 -0.636 0.920) 1.118 5.796 ( 0.000 0.636 0.920) 1.118 5.893 ( 0.000 -0.415 1.560) 1.614 5.893 ( 0.000 0.415 1.560) 1.614 5.967 ( 0.000 -0.964 -1.937) 2.164 5.967 ( 0.000 0.964 -1.937) 2.164 6.050 ( 0.000 -1.532 -4.559) 4.809 6.050 ( 0.000 1.532 -4.559) 4.809 6.263 ( 0.000 -2.503 1.999) 3.203 6.263 ( 0.000 2.503 1.999) 3.203 6.409 ( 0.000 -8.004 -3.565) 8.762 6.409 ( 0.000 8.004 -3.565) 8.762 6.638 ( 0.000 -1.695 4.042) 4.383 6.638 ( 0.000 1.695 4.042) 4.383 6.809 ( 0.000 -3.358 3.929) 5.168 6.809 ( 0.000 3.358 3.929) 5.168 7.216 ( 0.000 -2.647 -0.483) 2.691 7.216 ( 0.000 2.647 -0.483) 2.691 7.275 ( 0.000 -0.493 0.549) 0.737 7.275 ( 0.000 0.493 0.549) 0.737 ======================= Grid point 87 (35/48) ======================= q-point: ( 0.25 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.911 ( -3.687 -9.250 1.491) 10.069 0.911 ( -3.687 9.250 1.491) 10.069 1.022 ( -7.096 -2.661 0.975) 7.641 1.022 ( -7.096 2.661 0.975) 7.641 1.193 ( 5.273 -11.345 0.445) 12.518 1.193 ( 5.273 11.345 0.445) 12.518 1.325 ( -0.694 -4.441 2.726) 5.257 1.325 ( -0.694 4.441 2.726) 5.257 1.419 ( 3.066 -3.405 -3.279) 5.634 1.419 ( 3.066 3.405 -3.279) 5.634 1.494 ( -2.377 -0.755 0.242) 2.506 1.494 ( -2.377 0.755 0.242) 2.506 1.532 ( 0.610 -1.243 -3.867) 4.107 1.532 ( 0.610 1.243 -3.867) 4.107 1.643 ( -1.186 -2.067 -3.579) 4.300 1.643 ( -1.186 2.067 -3.579) 4.300 1.716 ( -4.074 -1.750 -3.216) 5.478 1.716 ( -4.074 1.750 -3.216) 5.478 1.741 ( -1.608 -1.757 0.488) 2.431 1.741 ( -1.608 1.757 0.488) 2.431 1.905 ( 4.202 -2.809 4.281) 6.623 1.905 ( 4.202 2.809 4.281) 6.623 2.020 ( 0.488 -1.180 0.869) 1.544 2.020 ( 0.488 1.180 0.869) 1.545 2.113 ( 4.262 -5.210 -0.947) 6.798 2.113 ( 4.262 5.210 -0.947) 6.798 2.195 ( 4.427 -1.350 -0.786) 4.694 2.195 ( 4.427 1.350 -0.786) 4.694 2.330 ( -1.476 -2.030 -1.401) 2.874 2.330 ( -1.476 2.030 -1.401) 2.874 2.370 ( -0.227 -3.535 -0.481) 3.575 2.370 ( -0.227 3.535 -0.481) 3.575 2.472 ( -2.198 -2.532 0.017) 3.353 2.472 ( -2.198 2.532 0.017) 3.353 2.549 ( -3.108 -3.038 0.542) 4.380 2.549 ( -3.108 3.038 0.542) 4.380 2.622 ( 2.323 -2.514 4.628) 5.756 2.622 ( 2.323 2.514 4.628) 5.756 2.717 ( -1.190 -3.416 3.120) 4.777 2.717 ( -1.190 3.416 3.120) 4.777 3.039 ( 1.591 -9.201 1.435) 9.447 3.039 ( 1.591 9.201 1.435) 9.447 3.084 ( -0.414 -7.767 -1.040) 7.847 3.084 ( -0.414 7.767 -1.040) 7.847 3.196 ( 1.267 -2.185 -1.403) 2.889 3.196 ( 1.267 2.185 -1.403) 2.889 3.276 ( -2.144 -0.808 0.007) 2.291 3.276 ( -2.144 0.808 0.007) 2.291 3.443 ( 1.759 -1.112 0.350) 2.110 3.443 ( 1.759 1.112 0.350) 2.110 3.539 ( -1.523 -4.167 1.903) 4.827 3.539 ( -1.523 4.167 1.903) 4.827 3.699 ( 0.376 -1.517 -0.072) 1.565 3.699 ( 0.376 1.517 -0.072) 1.565 3.747 ( -1.675 -3.005 0.485) 3.474 3.747 ( -1.675 3.005 0.485) 3.474 3.811 ( 1.348 -2.764 -1.634) 3.482 3.811 ( 1.348 2.764 -1.634) 3.482 3.879 ( -1.621 -1.262 -3.333) 3.915 3.879 ( -1.621 1.262 -3.333) 3.915 4.282 ( -0.124 -1.211 -0.359) 1.269 4.282 ( -0.124 1.211 -0.359) 1.269 4.294 ( -0.714 -0.758 -2.331) 2.553 4.294 ( -0.714 0.758 -2.331) 2.553 4.500 ( 1.393 -1.271 -1.730) 2.559 4.500 ( 1.393 1.271 -1.730) 2.559 4.517 ( 1.045 -1.632 -2.423) 3.103 4.517 ( 1.045 1.632 -2.423) 3.103 4.908 ( 0.938 -0.529 -0.177) 1.091 4.908 ( 0.938 0.529 -0.177) 1.091 4.957 ( -1.123 -0.405 -1.798) 2.158 4.957 ( -1.123 0.405 -1.798) 2.158 5.375 ( 1.570 -4.891 0.652) 5.178 5.375 ( 1.570 4.891 0.652) 5.178 5.457 ( -1.843 -4.839 0.106) 5.179 5.457 ( -1.843 4.839 0.106) 5.179 5.790 ( 0.070 -1.176 0.018) 1.178 5.790 ( 0.070 1.176 0.018) 1.178 5.869 ( -2.918 -0.716 -1.072) 3.190 5.869 ( -2.918 0.716 -1.072) 3.190 5.987 ( 2.847 -1.557 0.444) 3.275 5.987 ( 2.847 1.557 0.444) 3.275 6.070 ( 0.582 -1.819 -2.315) 3.001 6.070 ( 0.582 1.819 -2.315) 3.001 6.267 ( 0.860 -2.334 0.830) 2.622 6.267 ( 0.860 2.334 0.830) 2.622 6.370 ( -3.336 -5.714 -2.525) 7.082 6.370 ( -3.336 5.714 -2.525) 7.082 6.685 ( 3.986 -3.805 3.511) 6.534 6.685 ( 3.986 3.805 3.511) 6.534 6.799 ( -1.215 -3.675 3.868) 5.472 6.799 ( -1.215 3.675 3.868) 5.472 7.220 ( 0.447 -2.537 -0.440) 2.613 7.220 ( 0.447 2.537 -0.440) 2.613 7.262 ( -1.261 -0.511 0.208) 1.376 7.262 ( -1.261 0.511 0.208) 1.376 ======================= Grid point 89 (36/48) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( -3.452 -5.638 1.821) 6.857 0.907 ( 3.226 -5.605 1.821) 6.718 0.907 ( -3.226 5.605 1.821) 6.718 0.907 ( 3.452 5.638 1.821) 6.857 1.284 ( -3.582 -9.110 2.749) 10.167 1.284 ( 3.536 -9.105 2.749) 10.147 1.284 ( -3.536 9.105 2.749) 10.147 1.284 ( 3.582 9.110 2.749) 10.167 1.454 ( -1.478 -3.099 -3.734) 5.073 1.454 ( 1.065 -3.057 -3.734) 4.942 1.454 ( -1.065 3.057 -3.734) 4.942 1.454 ( 1.478 3.099 -3.734) 5.073 1.585 ( -4.083 -3.573 -4.761) 7.219 1.585 ( 3.583 -3.436 -4.761) 6.879 1.585 ( -3.583 3.436 -4.761) 6.879 1.585 ( 4.083 3.573 -4.761) 7.219 1.701 ( -1.935 -3.042 -0.746) 3.682 1.701 ( 1.715 -3.009 -0.746) 3.543 1.701 ( -1.715 3.009 -0.746) 3.543 1.701 ( 1.935 3.042 -0.746) 3.682 1.988 ( -3.569 -2.771 4.137) 6.126 1.988 ( 3.549 -2.765 4.137) 6.112 1.988 ( -3.549 2.765 4.137) 6.112 1.988 ( 3.569 2.771 4.137) 6.126 2.202 ( -3.162 -5.115 0.077) 6.014 2.202 ( 1.615 -4.931 0.077) 5.189 2.202 ( -1.615 4.931 0.077) 5.189 2.202 ( 3.162 5.115 0.077) 6.014 2.344 ( -2.587 -2.377 -3.261) 4.794 2.344 ( 2.027 -2.237 -3.261) 4.444 2.344 ( -2.027 2.237 -3.261) 4.444 2.344 ( 2.587 2.377 -3.261) 4.794 2.478 ( -1.737 -7.408 0.174) 7.611 2.478 ( 0.467 -7.361 0.174) 7.378 2.478 ( -0.467 7.361 0.174) 7.378 2.478 ( 1.737 7.408 0.174) 7.611 2.676 ( -2.880 -3.057 5.058) 6.575 2.676 ( 2.613 -2.997 5.058) 6.434 2.676 ( -2.613 2.997 5.058) 6.434 2.676 ( 2.880 3.057 5.058) 6.575 3.069 ( -1.270 -9.091 -0.292) 9.184 3.069 ( 1.268 -9.091 -0.292) 9.184 3.069 ( -1.268 9.091 -0.292) 9.184 3.069 ( 1.270 9.091 -0.292) 9.184 3.230 ( -2.247 -1.267 -0.451) 2.619 3.230 ( 1.072 -0.794 -0.451) 1.409 3.230 ( -1.072 0.794 -0.451) 1.409 3.230 ( 2.247 1.267 -0.451) 2.619 3.492 ( -2.807 -2.743 0.404) 3.946 3.492 ( 1.338 -2.450 0.404) 2.820 3.492 ( -1.338 2.450 0.404) 2.820 3.492 ( 2.807 2.743 0.404) 3.946 3.716 ( -1.304 -2.956 0.668) 3.300 3.716 ( 1.209 -2.946 0.668) 3.254 3.716 ( -1.209 2.946 0.668) 3.254 3.716 ( 1.304 2.956 0.668) 3.300 3.843 ( -1.891 -2.399 -2.346) 3.852 3.843 ( 1.692 -2.362 -2.346) 3.734 3.843 ( -1.692 2.362 -2.346) 3.734 3.843 ( 1.891 2.399 -2.346) 3.852 4.283 ( -0.277 -1.508 -1.108) 1.892 4.283 ( 0.253 -1.507 -1.108) 1.888 4.283 ( -0.253 1.507 -1.108) 1.888 4.283 ( 0.277 1.508 -1.108) 1.892 4.523 ( -0.420 -2.537 -2.147) 3.350 4.523 ( 0.343 -2.534 -2.147) 3.339 4.523 ( -0.343 2.534 -2.147) 3.339 4.523 ( 0.420 2.537 -2.147) 3.350 4.932 ( -1.001 -0.804 -0.970) 1.609 4.932 ( -0.670 -0.713 -0.970) 1.378 4.932 ( 0.670 0.713 -0.970) 1.378 4.932 ( 1.001 0.804 -0.970) 1.609 5.414 ( -1.646 -8.364 0.283) 8.529 5.414 ( 1.203 -8.345 0.283) 8.436 5.414 ( -1.203 8.345 0.283) 8.436 5.414 ( 1.646 8.364 0.283) 8.529 5.813 ( -1.546 -2.660 -1.215) 3.308 5.813 ( -0.044 -2.545 -1.215) 2.821 5.813 ( 0.044 2.545 -1.215) 2.821 5.813 ( 1.546 2.660 -1.215) 3.308 6.047 ( -2.354 -2.435 0.439) 3.415 6.047 ( 0.511 -2.147 0.439) 2.250 6.047 ( -0.511 2.147 0.439) 2.250 6.047 ( 2.354 2.435 0.439) 3.415 6.306 ( -3.039 -2.937 -1.243) 4.405 6.306 ( 2.962 -2.917 -1.243) 4.339 6.306 ( -2.962 2.917 -1.243) 4.339 6.306 ( 3.039 2.937 -1.243) 4.405 6.758 ( -1.896 -8.821 3.612) 9.718 6.758 ( 1.026 -8.785 3.612) 9.553 6.758 ( -1.026 8.785 3.612) 9.553 6.758 ( 1.896 8.821 3.612) 9.718 7.236 ( -0.661 -4.234 -0.277) 4.294 7.236 ( 0.359 -4.225 -0.277) 4.249 7.236 ( -0.359 4.225 -0.277) 4.249 7.236 ( 0.661 4.234 -0.277) 4.294 ======================= Grid point 105 (37/48) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.727 ( 0.000 0.000 -8.881) 8.881 0.727 ( 0.000 0.000 8.881) 8.881 1.026 ( 0.000 0.000 -8.825) 8.825 1.026 ( 0.000 0.000 8.825) 8.825 1.198 ( 0.000 0.000 -3.506) 3.506 1.198 ( 0.000 0.000 3.506) 3.506 1.264 ( 0.000 0.000 -0.227) 0.227 1.264 ( 0.000 0.000 0.227) 0.227 1.371 ( 0.000 0.000 -1.313) 1.313 1.371 ( 0.000 0.000 1.313) 1.313 1.390 ( 0.000 0.000 -10.174) 10.174 1.390 ( 0.000 0.000 10.174) 10.174 1.558 ( 0.000 0.000 -1.663) 1.663 1.558 ( 0.000 0.000 1.663) 1.663 1.659 ( 0.000 0.000 -5.293) 5.293 1.659 ( 0.000 0.000 5.293) 5.293 1.713 ( 0.000 0.000 -4.964) 4.964 1.713 ( 0.000 0.000 4.964) 4.964 1.790 ( 0.000 0.000 -3.210) 3.210 1.790 ( 0.000 0.000 3.210) 3.210 1.907 ( 0.000 0.000 -0.129) 0.129 1.907 ( 0.000 0.000 0.129) 0.129 1.941 ( 0.000 0.000 -3.411) 3.411 1.941 ( 0.000 0.000 3.411) 3.411 2.037 ( 0.000 0.000 -6.277) 6.277 2.037 ( 0.000 0.000 6.277) 6.277 2.159 ( 0.000 0.000 -1.747) 1.747 2.159 ( 0.000 0.000 1.747) 1.747 2.282 ( 0.000 0.000 -5.296) 5.296 2.282 ( 0.000 0.000 5.296) 5.296 2.301 ( 0.000 0.000 -1.042) 1.042 2.301 ( 0.000 0.000 1.042) 1.042 2.443 ( 0.000 0.000 -1.210) 1.210 2.443 ( 0.000 0.000 1.210) 1.210 2.474 ( 0.000 0.000 -0.028) 0.028 2.474 ( 0.000 0.000 0.028) 0.028 2.633 ( 0.000 0.000 -3.131) 3.131 2.633 ( 0.000 0.000 3.131) 3.131 2.928 ( 0.000 0.000 -5.146) 5.146 2.928 ( 0.000 0.000 5.146) 5.146 2.939 ( 0.000 0.000 -1.478) 1.478 2.939 ( 0.000 0.000 1.478) 1.478 3.113 ( 0.000 0.000 -0.410) 0.410 3.113 ( 0.000 0.000 0.410) 0.410 3.292 ( 0.000 0.000 -0.056) 0.056 3.292 ( 0.000 0.000 0.056) 0.056 3.309 ( 0.000 0.000 -3.570) 3.570 3.309 ( 0.000 0.000 3.570) 3.570 3.408 ( 0.000 0.000 -1.013) 1.013 3.408 ( 0.000 0.000 1.013) 1.013 3.592 ( 0.000 0.000 -3.648) 3.648 3.592 ( 0.000 0.000 3.648) 3.648 3.711 ( 0.000 0.000 -0.946) 0.946 3.711 ( 0.000 0.000 0.946) 0.946 3.764 ( 0.000 0.000 -2.642) 2.642 3.764 ( 0.000 0.000 2.642) 2.642 3.816 ( 0.000 0.000 -3.781) 3.781 3.816 ( 0.000 0.000 3.781) 3.781 3.872 ( 0.000 0.000 -0.383) 0.383 3.872 ( 0.000 0.000 0.383) 0.383 4.089 ( 0.000 0.000 -2.622) 2.622 4.089 ( 0.000 0.000 2.622) 2.622 4.229 ( 0.000 0.000 -1.403) 1.403 4.229 ( 0.000 0.000 1.403) 1.403 4.437 ( 0.000 0.000 -0.109) 0.109 4.437 ( 0.000 0.000 0.109) 0.109 4.676 ( 0.000 0.000 -0.701) 0.701 4.676 ( 0.000 0.000 0.701) 0.701 4.866 ( 0.000 0.000 -0.308) 0.308 4.866 ( 0.000 0.000 0.308) 0.308 5.058 ( 0.000 0.000 -0.064) 0.064 5.058 ( 0.000 0.000 0.064) 0.064 5.302 ( 0.000 0.000 -2.242) 2.242 5.302 ( 0.000 0.000 2.242) 2.242 5.680 ( 0.000 0.000 -0.161) 0.161 5.680 ( 0.000 0.000 0.161) 0.161 5.706 ( 0.000 0.000 -0.056) 0.056 5.706 ( 0.000 0.000 0.056) 0.056 5.743 ( 0.000 0.000 -1.625) 1.625 5.743 ( 0.000 0.000 1.625) 1.625 5.850 ( 0.000 0.000 -1.970) 1.970 5.850 ( 0.000 0.000 1.970) 1.970 6.172 ( 0.000 0.000 -0.884) 0.884 6.172 ( 0.000 0.000 0.884) 0.884 6.194 ( 0.000 0.000 -0.915) 0.915 6.194 ( 0.000 0.000 0.915) 0.915 6.465 ( 0.000 0.000 -2.449) 2.449 6.465 ( 0.000 0.000 2.449) 2.449 6.569 ( 0.000 0.000 -8.137) 8.137 6.569 ( 0.000 0.000 8.137) 8.137 6.916 ( 0.000 0.000 -1.288) 1.288 6.916 ( 0.000 0.000 1.288) 1.288 7.155 ( 0.000 0.000 -8.209) 8.209 7.155 ( 0.000 0.000 8.209) 8.209 7.281 ( 0.000 0.000 -2.717) 2.717 7.281 ( 0.000 0.000 2.717) 2.717 ======================= Grid point 107 (38/48) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.778 ( 4.635 0.000 -8.243) 9.457 0.778 ( 4.635 0.000 8.243) 9.457 1.041 ( 1.260 0.000 -6.573) 6.693 1.041 ( 1.260 0.000 6.573) 6.693 1.197 ( -1.038 0.000 -6.413) 6.497 1.197 ( -1.038 0.000 6.413) 6.497 1.273 ( 0.821 0.000 -0.299) 0.874 1.273 ( 0.821 0.000 0.299) 0.874 1.349 ( -1.985 0.000 -1.686) 2.604 1.349 ( -1.985 0.000 1.686) 2.604 1.361 ( -2.168 0.000 -7.474) 7.782 1.361 ( -2.168 0.000 7.474) 7.782 1.540 ( -0.586 0.000 -1.677) 1.776 1.540 ( -0.586 0.000 1.677) 1.776 1.618 ( -2.930 0.000 -5.877) 6.567 1.618 ( -2.930 0.000 5.877) 6.567 1.705 ( -0.630 0.000 -4.478) 4.522 1.705 ( -0.630 0.000 4.478) 4.522 1.802 ( 1.005 0.000 -4.095) 4.217 1.802 ( 1.005 0.000 4.095) 4.217 1.909 ( -0.020 0.000 -1.739) 1.739 1.909 ( -0.020 0.000 1.739) 1.739 2.002 ( 3.221 0.000 -3.122) 4.485 2.002 ( 3.221 0.000 3.122) 4.485 2.034 ( -0.194 0.000 -5.033) 5.037 2.034 ( -0.194 0.000 5.033) 5.037 2.158 ( 1.643 0.000 -1.498) 2.223 2.158 ( 1.643 0.000 1.498) 2.223 2.284 ( 0.113 0.000 -3.973) 3.974 2.284 ( 0.113 0.000 3.973) 3.974 2.306 ( -0.141 0.000 -1.997) 2.002 2.306 ( -0.141 0.000 1.997) 2.002 2.434 ( -0.786 0.000 -1.010) 1.279 2.434 ( -0.786 0.000 1.010) 1.279 2.488 ( 0.777 0.000 -1.661) 1.834 2.488 ( 0.777 0.000 1.661) 1.834 2.581 ( -3.712 0.000 -1.399) 3.967 2.581 ( -3.712 0.000 1.399) 3.967 2.944 ( 0.428 0.000 -1.013) 1.100 2.944 ( 0.428 0.000 1.013) 1.100 2.950 ( 1.304 0.000 -3.451) 3.689 2.950 ( 1.304 0.000 3.451) 3.689 3.114 ( 0.279 0.000 -0.478) 0.553 3.114 ( 0.279 0.000 0.478) 0.553 3.277 ( -1.163 0.000 -0.832) 1.431 3.277 ( -1.163 0.000 0.832) 1.431 3.319 ( 0.837 0.000 -2.665) 2.793 3.319 ( 0.837 0.000 2.665) 2.793 3.389 ( -1.543 0.000 -2.189) 2.678 3.389 ( -1.543 0.000 2.189) 2.678 3.580 ( -0.930 0.000 -2.684) 2.841 3.580 ( -0.930 0.000 2.684) 2.841 3.721 ( 0.854 0.000 -0.867) 1.218 3.721 ( 0.854 0.000 0.867) 1.218 3.754 ( -0.813 0.000 -1.966) 2.128 3.754 ( -0.813 0.000 1.966) 2.128 3.818 ( 0.109 0.000 -2.545) 2.547 3.818 ( 0.109 0.000 2.545) 2.547 3.866 ( -0.495 0.000 -0.346) 0.604 3.866 ( -0.495 0.000 0.346) 0.604 4.085 ( -0.282 0.000 -1.814) 1.836 4.085 ( -0.282 0.000 1.814) 1.836 4.230 ( 0.073 0.000 -0.956) 0.959 4.230 ( 0.073 0.000 0.956) 0.959 4.442 ( 0.458 0.000 -0.517) 0.690 4.442 ( 0.458 0.000 0.517) 0.690 4.706 ( 2.496 0.000 -0.604) 2.568 4.706 ( 2.496 0.000 0.604) 2.568 4.868 ( 0.129 0.000 -0.217) 0.252 4.868 ( 0.129 0.000 0.217) 0.252 5.028 ( -2.421 0.000 -0.759) 2.538 5.028 ( -2.421 0.000 0.759) 2.538 5.326 ( 1.787 0.000 -1.681) 2.453 5.326 ( 1.787 0.000 1.681) 2.453 5.682 ( 0.195 0.000 -0.131) 0.235 5.682 ( 0.195 0.000 0.131) 0.235 5.704 ( -0.196 0.000 -0.058) 0.205 5.704 ( -0.196 0.000 0.058) 0.205 5.766 ( 1.271 0.000 -1.906) 2.291 5.766 ( 1.271 0.000 1.906) 2.291 5.875 ( 3.040 0.000 -2.020) 3.650 5.875 ( 3.040 0.000 2.020) 3.650 6.181 ( 1.129 0.000 -1.062) 1.550 6.181 ( 1.129 0.000 1.062) 1.550 6.193 ( -0.029 0.000 -0.647) 0.648 6.193 ( -0.029 0.000 0.647) 0.648 6.417 ( -5.732 0.000 -5.233) 7.761 6.417 ( -5.732 0.000 5.233) 7.761 6.536 ( -1.577 0.000 -3.191) 3.559 6.536 ( -1.577 0.000 3.191) 3.559 6.924 ( 0.604 0.000 -1.298) 1.431 6.924 ( 0.604 0.000 1.298) 1.431 7.152 ( -0.282 0.000 -4.921) 4.929 7.152 ( -0.282 0.000 4.921) 4.929 7.305 ( 1.887 0.000 -2.373) 3.032 7.305 ( 1.887 0.000 2.373) 3.032 ======================= Grid point 109 (39/48) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.843 ( 0.000 0.000 0.000) 0.000 0.843 ( 0.000 0.000 0.000) 0.000 1.057 ( 0.000 0.000 0.000) 0.000 1.057 ( 0.000 0.000 0.000) 0.000 1.164 ( 0.000 0.000 0.000) 0.000 1.164 ( 0.000 0.000 0.000) 0.000 1.288 ( -0.000 0.000 0.000) 0.000 1.288 ( 0.000 0.000 0.000) 0.000 1.319 ( -0.000 0.000 0.000) 0.000 1.319 ( 0.000 0.000 0.000) 0.000 1.345 ( 0.000 0.000 0.000) 0.000 1.345 ( 0.000 0.000 0.000) 0.000 1.543 ( 0.000 0.000 0.000) 0.000 1.543 ( 0.000 0.000 0.000) 0.000 1.581 ( -0.000 0.000 -0.000) 0.000 1.581 ( 0.000 0.000 0.000) 0.000 1.697 ( 0.000 0.000 0.000) 0.000 1.697 ( 0.000 0.000 0.000) 0.000 1.815 ( -0.000 0.000 0.000) 0.000 1.815 ( 0.000 0.000 0.000) 0.000 1.907 ( 0.000 0.000 0.000) 0.000 1.907 ( 0.000 0.000 0.000) 0.000 2.018 ( 0.000 0.000 0.000) 0.000 2.018 ( 0.000 0.000 0.000) 0.000 2.033 ( 0.000 0.000 -0.000) 0.000 2.033 ( 0.000 0.000 0.000) 0.000 2.219 ( -0.000 0.000 0.000) 0.000 2.219 ( 0.000 0.000 0.000) 0.000 2.280 ( 0.000 0.000 0.000) 0.000 2.280 ( 0.000 0.000 0.000) 0.000 2.285 ( 0.000 0.000 -0.000) 0.000 2.285 ( 0.000 0.000 0.000) 0.000 2.424 ( 0.000 0.000 0.000) 0.000 2.424 ( 0.000 0.000 0.000) 0.000 2.485 ( 0.000 0.000 0.000) 0.000 2.485 ( 0.000 0.000 0.000) 0.000 2.550 ( -0.000 0.000 -0.000) 0.000 2.550 ( 0.000 0.000 0.000) 0.000 2.949 ( 0.000 0.000 0.000) 0.000 2.949 ( 0.000 0.000 0.000) 0.000 2.961 ( 0.000 0.000 0.000) 0.000 2.961 ( 0.000 0.000 0.000) 0.000 3.119 ( 0.000 0.000 0.000) 0.000 3.119 ( 0.000 0.000 0.000) 0.000 3.264 ( 0.000 0.000 0.000) 0.000 3.264 ( 0.000 0.000 0.000) 0.000 3.330 ( -0.000 0.000 0.000) 0.000 3.330 ( 0.000 0.000 0.000) 0.000 3.370 ( 0.000 0.000 0.000) 0.000 3.370 ( 0.000 0.000 0.000) 0.000 3.569 ( 0.000 0.000 0.000) 0.000 3.569 ( 0.000 0.000 0.000) 0.000 3.731 ( 0.000 0.000 0.000) 0.000 3.731 ( 0.000 0.000 0.000) 0.000 3.744 ( 0.000 0.000 0.000) 0.000 3.744 ( 0.000 0.000 0.000) 0.000 3.819 ( 0.000 0.000 0.000) 0.000 3.819 ( 0.000 0.000 0.000) 0.000 3.860 ( 0.000 0.000 0.000) 0.000 3.860 ( 0.000 0.000 0.000) 0.000 4.082 ( 0.000 0.000 0.000) 0.000 4.082 ( 0.000 0.000 0.000) 0.000 4.231 ( 0.000 0.000 0.000) 0.000 4.231 ( 0.000 0.000 0.000) 0.000 4.448 ( 0.000 0.000 0.000) 0.000 4.448 ( 0.000 0.000 0.000) 0.000 4.737 ( 0.000 0.000 0.000) 0.000 4.737 ( 0.000 0.000 0.000) 0.000 4.870 ( 0.000 0.000 0.000) 0.000 4.870 ( 0.000 0.000 0.000) 0.000 4.999 ( 0.000 0.000 0.000) 0.000 4.999 ( 0.000 0.000 0.000) 0.000 5.346 ( 0.000 0.000 0.000) 0.000 5.346 ( 0.000 0.000 0.000) 0.000 5.685 ( -0.000 0.000 0.000) 0.000 5.685 ( 0.000 0.000 0.000) 0.000 5.701 ( 0.000 0.000 0.000) 0.000 5.701 ( 0.000 0.000 0.000) 0.000 5.775 ( 0.000 0.000 0.000) 0.000 5.775 ( 0.000 0.000 0.000) 0.000 5.924 ( 0.000 0.000 0.000) 0.000 5.924 ( 0.000 0.000 0.000) 0.000 6.193 ( 0.000 0.000 0.000) 0.000 6.193 ( 0.000 0.000 0.000) 0.000 6.210 ( 0.000 0.000 0.000) 0.000 6.210 ( 0.000 0.000 0.000) 0.000 6.320 ( 0.000 0.000 0.000) 0.000 6.320 ( -0.000 0.000 0.000) 0.000 6.525 ( 0.000 0.000 0.000) 0.000 6.525 ( 0.000 0.000 0.000) 0.000 6.931 ( 0.000 0.000 0.000) 0.000 6.931 ( 0.000 0.000 0.000) 0.000 7.148 ( 0.000 0.000 0.000) 0.000 7.148 ( 0.000 0.000 0.000) 0.000 7.327 ( 0.000 0.000 0.000) 0.000 7.327 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 115 (40/48) ======================= q-point: ( 0.00 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.787 ( 0.000 6.110 -7.735) 9.857 0.787 ( 0.000 6.110 7.735) 9.857 1.071 ( 0.000 1.315 -12.960) 13.027 1.071 ( 0.000 1.315 12.960) 13.027 1.230 ( 0.000 4.160 -4.320) 5.998 1.230 ( 0.000 4.160 4.320) 5.998 1.261 ( 0.000 -2.276 -0.614) 2.357 1.261 ( 0.000 -2.276 0.614) 2.357 1.362 ( 0.000 1.507 -1.370) 2.036 1.362 ( 0.000 1.507 1.370) 2.036 1.425 ( 0.000 3.470 -5.891) 6.837 1.425 ( 0.000 3.470 5.891) 6.837 1.568 ( 0.000 0.111 -0.503) 0.515 1.568 ( 0.000 0.111 0.503) 0.515 1.641 ( 0.000 0.055 -0.847) 0.849 1.641 ( 0.000 0.055 0.847) 0.849 1.752 ( 0.000 0.604 -3.920) 3.966 1.752 ( 0.000 0.604 3.920) 3.966 1.771 ( 0.000 -0.787 -1.005) 1.277 1.771 ( 0.000 -0.787 1.005) 1.277 1.865 ( 0.000 0.297 -1.342) 1.374 1.865 ( 0.000 0.297 1.342) 1.374 1.943 ( 0.000 -3.921 -6.219) 7.352 1.943 ( 0.000 -3.921 6.219) 7.352 2.047 ( 0.000 1.897 -1.997) 2.754 2.047 ( 0.000 1.897 1.997) 2.754 2.124 ( 0.000 -1.805 -1.198) 2.166 2.124 ( 0.000 -1.805 1.198) 2.166 2.266 ( 0.000 -0.094 -0.385) 0.396 2.266 ( 0.000 -0.094 0.385) 0.396 2.336 ( 0.000 2.343 -1.492) 2.778 2.336 ( 0.000 2.343 1.492) 2.778 2.407 ( 0.000 -1.818 -0.095) 1.821 2.407 ( 0.000 -1.818 0.095) 1.821 2.602 ( 0.000 6.451 -2.141) 6.797 2.602 ( 0.000 6.451 2.141) 6.797 2.634 ( 0.000 3.673 -4.414) 5.743 2.634 ( 0.000 3.673 4.414) 5.743 2.889 ( 0.000 -3.614 -4.263) 5.589 2.889 ( 0.000 -3.614 4.263) 5.589 2.909 ( 0.000 -3.646 -0.392) 3.667 2.909 ( 0.000 -3.646 0.392) 3.667 3.124 ( 0.000 0.966 -0.179) 0.982 3.124 ( 0.000 0.966 0.179) 0.982 3.258 ( 0.000 -1.929 -0.477) 1.988 3.258 ( 0.000 -1.929 0.477) 1.988 3.359 ( 0.000 -3.060 -0.595) 3.117 3.359 ( 0.000 -3.060 0.595) 3.117 3.397 ( 0.000 6.123 -3.734) 7.171 3.397 ( 0.000 6.123 3.734) 7.171 3.554 ( 0.000 -3.940 -2.705) 4.779 3.554 ( 0.000 -3.940 2.705) 4.779 3.686 ( 0.000 -1.228 -1.084) 1.638 3.686 ( 0.000 -1.228 1.084) 1.638 3.793 ( 0.000 1.226 -0.975) 1.567 3.793 ( 0.000 1.226 0.975) 1.567 3.815 ( 0.000 -0.062 -1.444) 1.445 3.815 ( 0.000 -0.062 1.444) 1.445 3.881 ( 0.000 0.089 -0.925) 0.930 3.881 ( 0.000 0.089 0.925) 0.930 4.136 ( 0.000 4.607 -1.656) 4.896 4.136 ( 0.000 4.607 1.656) 4.896 4.240 ( 0.000 1.170 -1.153) 1.643 4.240 ( 0.000 1.170 1.153) 1.643 4.440 ( 0.000 0.300 -0.081) 0.311 4.440 ( 0.000 0.300 0.081) 0.311 4.629 ( 0.000 -4.526 -0.207) 4.530 4.629 ( 0.000 -4.526 0.207) 4.530 4.878 ( 0.000 0.999 -0.566) 1.148 4.878 ( 0.000 0.999 0.566) 1.148 5.021 ( 0.000 -3.452 -0.676) 3.518 5.021 ( 0.000 -3.452 0.676) 3.518 5.252 ( 0.000 -1.806 -1.692) 2.475 5.252 ( 0.000 -1.806 1.692) 2.475 5.616 ( 0.000 -4.422 -0.176) 4.425 5.616 ( 0.000 -4.422 0.176) 4.425 5.757 ( 0.000 3.850 -0.309) 3.862 5.757 ( 0.000 3.850 0.309) 3.862 5.832 ( 0.000 4.362 -1.514) 4.618 5.832 ( 0.000 4.362 1.514) 4.618 5.905 ( 0.000 5.899 -1.127) 6.006 5.905 ( 0.000 5.899 1.127) 6.006 6.105 ( 0.000 -5.517 -0.342) 5.527 6.105 ( 0.000 -5.517 0.342) 5.527 6.215 ( 0.000 1.179 -0.119) 1.185 6.215 ( 0.000 1.179 0.119) 1.185 6.463 ( 0.000 -0.776 -4.734) 4.797 6.463 ( 0.000 -0.776 4.734) 4.797 6.571 ( 0.000 0.749 -4.378) 4.442 6.571 ( 0.000 0.749 4.378) 4.442 6.947 ( 0.000 2.683 -1.426) 3.038 6.947 ( 0.000 2.683 1.426) 3.038 7.137 ( 0.000 -2.373 -8.751) 9.067 7.137 ( 0.000 -2.373 8.751) 9.067 7.274 ( 0.000 0.277 -0.994) 1.032 7.274 ( 0.000 0.277 0.994) 1.032 ======================= Grid point 117 (41/48) ======================= q-point: ( 0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.829 ( 3.876 4.954 -7.007) 9.416 0.829 ( 3.876 4.954 7.007) 9.416 1.100 ( 2.670 2.399 -11.210) 11.771 1.100 ( 2.670 2.399 11.210) 11.771 1.205 ( -3.803 -1.264 -4.633) 6.125 1.205 ( -3.803 -1.264 4.633) 6.125 1.233 ( -1.303 -1.619 -3.106) 3.737 1.233 ( -1.303 -1.619 3.106) 3.737 1.348 ( -1.931 3.465 -1.362) 4.195 1.348 ( -1.931 3.465 1.362) 4.195 1.402 ( -1.106 3.060 -2.535) 4.125 1.402 ( -1.106 3.060 2.535) 4.125 1.567 ( -0.063 1.386 -1.339) 1.928 1.567 ( -0.063 1.386 1.339) 1.928 1.608 ( -2.194 -0.451 -3.821) 4.429 1.608 ( -2.194 -0.451 3.821) 4.429 1.707 ( -1.976 -0.520 -2.947) 3.586 1.707 ( -1.976 -0.520 2.947) 3.586 1.826 ( 2.443 0.037 -1.536) 2.886 1.826 ( 2.443 0.037 1.536) 2.886 1.874 ( 1.395 -0.803 -0.902) 1.846 1.874 ( 1.395 -0.803 0.902) 1.846 1.959 ( -1.208 -1.317 -2.278) 2.895 1.959 ( -1.208 -1.317 2.278) 2.895 2.048 ( 3.227 0.804 -4.672) 5.735 2.048 ( 3.227 0.804 4.672) 5.735 2.181 ( 3.653 1.183 -2.889) 4.805 2.181 ( 3.653 1.183 2.889) 4.805 2.270 ( 0.425 -0.441 -1.421) 1.548 2.270 ( 0.425 -0.441 1.421) 1.548 2.328 ( -0.459 1.596 -0.784) 1.836 2.328 ( -0.459 1.596 0.784) 1.836 2.402 ( -0.985 -1.946 -1.868) 2.872 2.402 ( -0.985 -1.946 1.868) 2.872 2.556 ( -4.055 -0.558 -0.299) 4.104 2.556 ( -4.055 -0.558 0.299) 4.104 2.615 ( -0.870 9.518 -2.832) 9.969 2.615 ( -0.870 9.518 2.832) 9.969 2.913 ( 0.555 -3.483 -0.549) 3.569 2.913 ( 0.555 -3.483 0.549) 3.569 2.917 ( 1.552 -3.372 -3.115) 4.846 2.917 ( 1.552 -3.372 3.115) 4.846 3.131 ( 0.746 1.359 -0.413) 1.604 3.131 ( 0.746 1.359 0.413) 1.604 3.252 ( -0.696 -1.636 -1.115) 2.098 3.252 ( -0.696 -1.636 1.115) 2.098 3.345 ( -0.958 -2.991 -1.755) 3.597 3.345 ( -0.958 -2.991 1.755) 3.597 3.398 ( 0.073 6.107 -3.058) 6.830 3.398 ( 0.073 6.107 3.058) 6.830 3.551 ( -0.321 -3.501 -2.103) 4.096 3.551 ( -0.321 -3.501 2.103) 4.096 3.690 ( 0.630 -1.509 -1.044) 1.940 3.690 ( 0.630 -1.509 1.044) 1.940 3.757 ( -2.535 0.036 -1.678) 3.040 3.757 ( -2.535 0.036 1.678) 3.040 3.832 ( 0.812 0.491 -1.532) 1.802 3.832 ( 0.812 0.491 1.532) 1.802 3.877 ( -0.394 0.202 -0.842) 0.951 3.877 ( -0.394 0.202 0.842) 0.951 4.132 ( -0.305 4.567 -1.141) 4.717 4.132 ( -0.305 4.567 1.141) 4.717 4.241 ( 0.092 1.166 -0.776) 1.404 4.241 ( 0.092 1.166 0.776) 1.404 4.446 ( 0.558 0.421 -0.346) 0.780 4.446 ( 0.558 0.421 0.346) 0.780 4.655 ( 2.035 -4.848 -0.397) 5.273 4.655 ( 2.035 -4.848 0.397) 5.273 4.887 ( 0.787 1.382 -0.390) 1.637 4.887 ( 0.787 1.382 0.390) 1.637 5.001 ( -1.745 -2.573 -0.761) 3.200 5.001 ( -1.745 -2.573 0.761) 3.200 5.260 ( 0.596 -3.065 -1.230) 3.356 5.260 ( 0.596 -3.065 1.230) 3.356 5.624 ( 0.563 -4.245 -0.452) 4.306 5.624 ( 0.563 -4.245 0.452) 4.306 5.753 ( -0.304 2.956 -0.213) 2.980 5.753 ( -0.304 2.956 0.213) 2.980 5.832 ( -0.412 3.769 -1.793) 4.194 5.832 ( -0.412 3.769 1.793) 4.194 5.942 ( 3.880 6.015 -1.384) 7.291 5.942 ( 3.880 6.015 1.384) 7.291 6.115 ( 0.759 -5.053 -0.633) 5.149 6.115 ( 0.759 -5.053 0.633) 5.149 6.213 ( -0.121 0.929 -0.529) 1.076 6.213 ( -0.121 0.929 0.529) 1.076 6.410 ( -5.144 -0.926 -5.266) 7.419 6.410 ( -5.144 -0.926 5.266) 7.419 6.556 ( -0.710 2.377 -2.132) 3.271 6.556 ( -0.710 2.377 2.132) 3.271 6.963 ( 1.264 3.807 -1.843) 4.415 6.963 ( 1.264 3.807 1.843) 4.415 7.135 ( -0.226 -2.850 -6.226) 6.851 7.135 ( -0.226 -2.850 6.226) 6.851 7.283 ( 0.812 -0.897 -0.799) 1.450 7.283 ( 0.812 -0.897 0.799) 1.450 ======================= Grid point 119 (42/48) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.885 ( 0.000 3.748 0.000) 3.748 0.885 ( 0.000 3.748 0.000) 3.748 1.131 ( -0.000 1.119 0.000) 1.119 1.131 ( 0.000 1.119 0.000) 1.119 1.158 ( -0.000 1.382 0.000) 1.382 1.158 ( 0.000 1.382 0.000) 1.382 1.216 ( -0.000 -5.353 -0.000) 5.353 1.216 ( 0.000 -5.353 0.000) 5.353 1.304 ( -0.000 4.529 0.000) 4.529 1.304 ( 0.000 4.529 0.000) 4.529 1.404 ( -0.000 2.061 0.000) 2.061 1.404 ( 0.000 2.061 0.000) 2.061 1.568 ( 0.000 1.785 -0.000) 1.785 1.568 ( 0.000 1.785 0.000) 1.785 1.584 ( 0.000 -0.068 0.000) 0.068 1.584 ( 0.000 -0.068 0.000) 0.068 1.688 ( -0.000 -1.066 -0.000) 1.066 1.688 ( 0.000 -1.066 -0.000) 1.066 1.847 ( 0.000 0.516 0.000) 0.516 1.847 ( 0.000 0.516 0.000) 0.516 1.897 ( -0.000 -2.983 0.000) 2.983 1.897 ( 0.000 -2.983 -0.000) 2.983 1.935 ( -0.000 2.904 0.000) 2.904 1.935 ( 0.000 2.904 0.000) 2.904 2.096 ( 0.000 1.373 0.000) 1.373 2.096 ( 0.000 1.373 0.000) 1.373 2.228 ( 0.000 0.896 0.000) 0.896 2.228 ( 0.000 0.896 0.000) 0.896 2.273 ( 0.000 0.027 -0.000) 0.027 2.273 ( 0.000 0.027 0.000) 0.027 2.327 ( -0.000 2.808 -0.000) 2.808 2.327 ( 0.000 2.808 0.000) 2.808 2.372 ( -0.000 -3.217 0.000) 3.217 2.372 ( 0.000 -3.217 0.000) 3.217 2.515 ( -0.000 -2.745 0.000) 2.745 2.515 ( 0.000 -2.745 0.000) 2.745 2.605 ( 0.000 10.120 -0.000) 10.120 2.605 ( 0.000 10.120 0.000) 10.120 2.919 ( -0.000 -3.633 0.000) 3.633 2.919 ( 0.000 -3.633 0.000) 3.633 2.932 ( -0.000 -2.810 0.000) 2.810 2.932 ( 0.000 -2.810 0.000) 2.810 3.142 ( -0.000 1.858 0.000) 1.858 3.142 ( 0.000 1.858 0.000) 1.858 3.242 ( 0.000 -1.662 0.000) 1.662 3.242 ( -0.000 -1.662 0.000) 1.662 3.335 ( 0.000 -2.749 0.000) 2.749 3.335 ( 0.000 -2.749 0.000) 2.749 3.399 ( -0.000 5.848 0.000) 5.848 3.399 ( 0.000 5.848 0.000) 5.848 3.547 ( 0.000 -3.028 -0.000) 3.028 3.547 ( 0.000 -3.028 -0.000) 3.028 3.710 ( -0.000 -0.301 0.000) 0.301 3.710 ( 0.000 -0.301 0.000) 0.301 3.717 ( -0.000 -2.135 -0.000) 2.135 3.717 ( 0.000 -2.135 -0.000) 2.135 3.840 ( -0.000 0.559 -0.000) 0.559 3.840 ( 0.000 0.559 -0.000) 0.559 3.872 ( -0.000 0.352 0.000) 0.352 3.872 ( 0.000 0.352 0.000) 0.352 4.128 ( 0.000 4.554 -0.000) 4.554 4.128 ( 0.000 4.554 0.000) 4.554 4.242 ( -0.000 1.158 0.000) 1.158 4.242 ( 0.000 1.158 0.000) 1.158 4.453 ( 0.000 0.538 0.000) 0.538 4.453 ( 0.000 0.538 0.000) 0.538 4.679 ( 0.000 -5.222 0.000) 5.222 4.679 ( 0.000 -5.222 0.000) 5.222 4.898 ( -0.000 1.923 0.000) 1.923 4.898 ( 0.000 1.923 0.000) 1.923 4.977 ( 0.000 -1.952 0.000) 1.952 4.977 ( 0.000 -1.952 0.000) 1.952 5.267 ( -0.000 -4.136 0.000) 4.136 5.267 ( 0.000 -4.136 0.000) 4.136 5.630 ( 0.000 -4.011 0.000) 4.011 5.630 ( 0.000 -4.011 0.000) 4.011 5.749 ( -0.000 2.346 0.000) 2.346 5.749 ( 0.000 2.346 0.000) 2.346 5.825 ( -0.000 3.214 -0.000) 3.214 5.825 ( 0.000 3.214 0.000) 3.214 6.000 ( -0.000 6.456 0.000) 6.456 6.000 ( 0.000 6.456 0.000) 6.456 6.123 ( -0.000 -5.812 0.000) 5.812 6.123 ( 0.000 -5.812 0.000) 5.812 6.213 ( 0.000 0.360 0.000) 0.360 6.213 ( 0.000 0.360 0.000) 0.360 6.337 ( 0.000 0.728 0.000) 0.728 6.337 ( 0.000 0.728 0.000) 0.728 6.551 ( 0.000 2.928 0.000) 2.928 6.551 ( 0.000 2.928 0.000) 2.928 6.978 ( 0.000 5.040 0.000) 5.040 6.978 ( 0.000 5.040 0.000) 5.040 7.131 ( 0.000 -3.430 -0.000) 3.430 7.131 ( 0.000 -3.430 0.000) 3.430 7.293 ( 0.000 -1.980 0.000) 1.980 7.293 ( 0.000 -1.980 0.000) 1.980 ======================= Grid point 125 (43/48) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( 0.000 7.298 -3.957) 8.302 0.927 ( 0.000 7.298 3.957) 8.302 1.074 ( 0.000 0.799 -12.441) 12.467 1.074 ( 0.000 0.799 12.441) 12.467 1.197 ( 0.000 -3.232 -0.425) 3.260 1.197 ( 0.000 -3.232 0.425) 3.260 1.270 ( 0.000 -2.974 -1.484) 3.324 1.270 ( 0.000 -2.974 1.484) 3.324 1.384 ( 0.000 3.854 -2.843) 4.789 1.384 ( 0.000 3.854 2.843) 4.789 1.491 ( 0.000 -1.267 -1.707) 2.126 1.491 ( 0.000 -1.267 1.707) 2.126 1.582 ( 0.000 2.837 -0.040) 2.838 1.582 ( 0.000 2.837 0.040) 2.838 1.652 ( 0.000 -2.089 -1.465) 2.552 1.652 ( 0.000 -2.089 1.465) 2.552 1.738 ( 0.000 1.682 -0.243) 1.700 1.738 ( 0.000 1.682 0.243) 1.700 1.768 ( 0.000 0.901 -0.291) 0.947 1.768 ( 0.000 0.901 0.291) 0.947 1.853 ( 0.000 -3.279 -3.395) 4.720 1.853 ( 0.000 -3.279 3.395) 4.720 1.977 ( 0.000 7.308 -1.550) 7.470 1.977 ( 0.000 7.308 1.550) 7.470 2.018 ( 0.000 -2.308 -0.798) 2.442 2.018 ( 0.000 -2.308 0.798) 2.442 2.128 ( 0.000 -0.273 -0.284) 0.394 2.128 ( 0.000 -0.273 0.284) 0.394 2.318 ( 0.000 4.449 -2.991) 5.361 2.318 ( 0.000 4.449 2.991) 5.361 2.362 ( 0.000 0.223 -0.267) 0.348 2.362 ( 0.000 0.223 0.267) 0.348 2.393 ( 0.000 2.817 -0.761) 2.918 2.393 ( 0.000 2.817 0.761) 2.918 2.618 ( 0.000 0.113 -1.170) 1.176 2.618 ( 0.000 0.113 1.170) 1.176 2.772 ( 0.000 -3.589 -4.475) 5.736 2.772 ( 0.000 -3.589 4.475) 5.736 2.800 ( 0.000 -7.346 -0.366) 7.355 2.800 ( 0.000 -7.346 0.366) 7.355 2.859 ( 0.000 9.359 -1.354) 9.457 2.859 ( 0.000 9.359 1.354) 9.457 3.135 ( 0.000 -0.086 -0.127) 0.153 3.135 ( 0.000 -0.086 0.127) 0.153 3.216 ( 0.000 -3.297 -2.221) 3.975 3.216 ( 0.000 -3.297 2.221) 3.975 3.308 ( 0.000 -1.797 -0.803) 1.969 3.308 ( 0.000 -1.797 0.803) 1.969 3.470 ( 0.000 -3.533 -0.861) 3.637 3.470 ( 0.000 -3.533 0.861) 3.637 3.526 ( 0.000 6.149 -4.362) 7.539 3.526 ( 0.000 6.149 4.362) 7.539 3.676 ( 0.000 0.234 -0.351) 0.422 3.676 ( 0.000 0.234 0.351) 0.422 3.793 ( 0.000 -1.599 -1.482) 2.181 3.793 ( 0.000 -1.599 1.482) 2.181 3.804 ( 0.000 -0.528 -0.355) 0.636 3.804 ( 0.000 -0.528 0.355) 0.636 3.861 ( 0.000 -2.093 -1.946) 2.857 3.861 ( 0.000 -2.093 1.946) 2.857 4.226 ( 0.000 3.942 -0.114) 3.943 4.226 ( 0.000 3.942 0.114) 3.943 4.268 ( 0.000 1.495 -0.461) 1.564 4.268 ( 0.000 1.495 0.461) 1.564 4.448 ( 0.000 0.648 -0.037) 0.649 4.448 ( 0.000 0.648 0.037) 0.649 4.536 ( 0.000 -4.514 -0.203) 4.519 4.536 ( 0.000 -4.514 0.203) 4.519 4.896 ( 0.000 0.718 -0.766) 1.050 4.896 ( 0.000 0.718 0.766) 1.050 4.965 ( 0.000 -1.915 -0.402) 1.956 4.965 ( 0.000 -1.915 0.402) 1.956 5.284 ( 0.000 4.777 -1.742) 5.085 5.284 ( 0.000 4.777 1.742) 5.085 5.539 ( 0.000 -4.153 -1.140) 4.307 5.539 ( 0.000 -4.153 1.140) 4.307 5.799 ( 0.000 1.080 -0.034) 1.080 5.799 ( 0.000 1.080 0.034) 1.080 5.905 ( 0.000 3.241 -1.957) 3.786 5.905 ( 0.000 3.241 1.957) 3.786 5.971 ( 0.000 -2.437 -1.515) 2.869 5.971 ( 0.000 -2.437 1.515) 2.869 6.007 ( 0.000 -1.626 -2.812) 3.248 6.007 ( 0.000 -1.626 2.812) 3.248 6.248 ( 0.000 2.724 -1.325) 3.029 6.248 ( 0.000 2.724 1.325) 3.029 6.417 ( 0.000 -3.880 -6.255) 7.361 6.417 ( 0.000 -3.880 6.255) 7.361 6.619 ( 0.000 4.176 -0.356) 4.191 6.619 ( 0.000 4.176 0.356) 4.191 6.934 ( 0.000 -5.275 -1.161) 5.401 6.934 ( 0.000 -5.275 1.161) 5.401 7.141 ( 0.000 4.358 -3.396) 5.525 7.141 ( 0.000 4.358 3.396) 5.525 7.289 ( 0.000 0.423 -0.598) 0.732 7.289 ( 0.000 0.423 0.598) 0.732 ======================= Grid point 127 (44/48) ======================= q-point: ( 0.25 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.920 ( 0.024 3.242 -5.209) 6.135 0.920 ( 0.024 3.242 5.209) 6.135 1.086 ( -4.044 -5.026 -2.546) 6.935 1.086 ( -4.044 -5.026 2.546) 6.935 1.137 ( 2.352 2.507 -8.825) 9.471 1.137 ( 2.352 2.507 8.825) 9.471 1.308 ( -1.432 3.805 -4.907) 6.372 1.308 ( -1.432 3.805 4.907) 6.372 1.370 ( 1.286 0.451 -0.834) 1.597 1.370 ( 1.286 0.451 0.834) 1.597 1.492 ( -2.348 1.987 -2.878) 4.212 1.492 ( -2.348 1.987 2.878) 4.212 1.551 ( -1.866 -1.087 -0.325) 2.184 1.551 ( -1.866 -1.087 0.325) 2.184 1.602 ( -2.626 -1.401 -1.925) 3.545 1.602 ( -2.626 -1.401 1.925) 3.545 1.684 ( -1.933 -1.460 -1.768) 2.999 1.684 ( -1.933 -1.460 1.768) 2.999 1.775 ( -0.228 -2.619 -0.974) 2.804 1.775 ( -0.228 -2.619 0.974) 2.804 1.921 ( 4.469 3.654 -2.192) 6.175 1.921 ( 4.469 3.654 2.192) 6.175 2.004 ( 0.014 3.861 -2.217) 4.452 2.004 ( 0.014 3.861 2.217) 4.452 2.070 ( 6.529 2.121 -7.131) 9.898 2.070 ( 6.529 2.121 7.131) 9.898 2.182 ( 4.420 -0.738 -1.012) 4.594 2.182 ( 4.420 -0.738 1.012) 4.594 2.298 ( -1.855 2.852 -2.827) 4.423 2.298 ( -1.855 2.852 2.827) 4.423 2.350 ( -1.247 0.264 -1.912) 2.298 2.350 ( -1.247 0.264 1.912) 2.298 2.376 ( -1.878 1.265 -1.105) 2.519 2.376 ( -1.878 1.265 1.105) 2.519 2.560 ( -4.115 1.390 -2.237) 4.886 2.560 ( -4.115 1.390 2.237) 4.886 2.789 ( 0.885 -2.660 -3.057) 4.148 2.789 ( 0.885 -2.660 3.057) 4.148 2.809 ( 0.501 -3.808 -1.444) 4.103 2.809 ( 0.501 -3.808 1.444) 4.103 2.866 ( 0.706 5.391 -0.883) 5.508 2.866 ( 0.706 5.391 0.883) 5.508 3.145 ( 1.011 -0.270 -0.308) 1.091 3.145 ( 1.011 -0.270 0.308) 1.091 3.222 ( 0.284 -2.239 -1.971) 2.997 3.222 ( 0.284 -2.239 1.971) 2.997 3.292 ( -1.237 -2.444 -0.698) 2.826 3.292 ( -1.237 -2.444 0.698) 2.826 3.473 ( 0.391 -2.844 -1.206) 3.114 3.473 ( 0.391 -2.844 1.206) 3.114 3.517 ( -1.036 4.841 -3.375) 5.991 3.517 ( -1.036 4.841 3.375) 5.991 3.678 ( 0.438 0.339 -0.738) 0.922 3.678 ( 0.438 0.339 0.738) 0.922 3.763 ( -2.271 0.429 -2.654) 3.519 3.763 ( -2.271 0.429 2.654) 3.519 3.815 ( 0.506 -1.946 -1.975) 2.819 3.815 ( 0.506 -1.946 1.975) 2.819 3.858 ( -0.172 -2.019 -1.532) 2.540 3.858 ( -0.172 -2.019 1.532) 2.540 4.223 ( -0.218 4.127 -0.073) 4.134 4.223 ( -0.218 4.127 0.073) 4.134 4.268 ( -0.042 1.310 -0.374) 1.363 4.268 ( -0.042 1.310 0.374) 1.363 4.457 ( 0.777 0.818 -0.041) 1.129 4.457 ( 0.777 0.818 0.041) 1.129 4.555 ( 1.523 -4.907 -0.358) 5.150 4.555 ( 1.523 -4.907 0.358) 5.150 4.905 ( 0.861 0.510 -0.577) 1.155 4.905 ( 0.861 0.510 0.577) 1.155 4.955 ( -0.859 -1.687 -0.380) 1.931 4.955 ( -0.859 -1.687 0.380) 1.931 5.280 ( -0.311 4.952 -1.227) 5.112 5.280 ( -0.311 4.952 1.227) 5.112 5.543 ( 0.286 -4.741 -1.102) 4.876 5.543 ( 0.286 -4.741 1.102) 4.876 5.784 ( -0.983 0.830 -0.435) 1.358 5.784 ( -0.983 0.830 0.435) 1.358 5.876 ( -2.400 -0.105 -1.036) 2.616 5.876 ( -2.400 -0.105 1.036) 2.616 5.993 ( 3.031 -0.696 -1.106) 3.300 5.993 ( 3.031 -0.696 1.106) 3.300 6.054 ( 2.675 -0.528 -1.936) 3.345 6.054 ( 2.675 -0.528 1.936) 3.345 6.242 ( -0.513 2.512 -1.343) 2.894 6.242 ( -0.513 2.512 1.343) 2.894 6.376 ( -3.483 -2.711 -4.524) 6.320 6.376 ( -3.483 -2.711 4.524) 6.320 6.631 ( 0.854 5.496 -1.242) 5.699 6.631 ( 0.854 5.496 1.242) 5.699 6.959 ( 2.301 -7.044 -0.256) 7.415 6.959 ( 2.301 -7.044 0.256) 7.415 7.127 ( -1.317 5.316 -2.928) 6.210 7.127 ( -1.317 5.316 2.928) 6.210 7.284 ( -0.364 -0.088 -0.366) 0.524 7.284 ( -0.364 -0.088 0.366) 0.524 ======================= Grid point 129 (45/48) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.927 ( -0.000 -0.063 0.000) 0.063 0.927 ( 0.000 -0.063 0.000) 0.063 1.027 ( -0.000 -6.539 0.000) 6.539 1.027 ( 0.000 -6.539 0.000) 6.539 1.200 ( -0.000 4.365 0.000) 4.365 1.200 ( 0.000 4.365 0.000) 4.365 1.254 ( -0.000 4.670 0.000) 4.670 1.254 ( 0.000 4.670 0.000) 4.670 1.411 ( -0.000 4.547 0.000) 4.547 1.411 ( 0.000 4.547 0.000) 4.547 1.423 ( -0.000 0.317 -0.000) 0.317 1.423 ( 0.000 0.317 -0.000) 0.317 1.559 ( 0.000 -3.212 -0.000) 3.212 1.559 ( 0.000 -3.212 -0.000) 3.212 1.566 ( -0.000 -2.082 0.000) 2.082 1.566 ( -0.000 -2.082 0.000) 2.082 1.669 ( -0.000 -0.258 0.000) 0.258 1.669 ( 0.000 -0.258 0.000) 0.258 1.772 ( -0.000 -4.877 0.000) 4.877 1.772 ( 0.000 -4.877 0.000) 4.877 1.973 ( -0.000 5.942 0.000) 5.942 1.973 ( 0.000 5.942 0.000) 5.942 2.002 ( -0.000 3.692 -0.000) 3.692 2.002 ( 0.000 3.692 0.000) 3.692 2.160 ( -0.000 5.144 0.000) 5.144 2.160 ( 0.000 5.144 0.000) 5.144 2.243 ( -0.000 1.635 -0.000) 1.635 2.243 ( 0.000 1.635 0.000) 1.635 2.263 ( -0.000 -1.924 0.000) 1.924 2.263 ( 0.000 -1.924 0.000) 1.924 2.333 ( -0.000 -2.315 -0.000) 2.315 2.333 ( 0.000 -2.315 0.000) 2.315 2.340 ( 0.000 1.253 -0.000) 1.253 2.340 ( 0.000 1.253 0.000) 1.253 2.516 ( -0.000 3.038 0.000) 3.038 2.516 ( 0.000 3.038 0.000) 3.038 2.804 ( -0.000 -7.914 0.000) 7.914 2.804 ( 0.000 -7.914 0.000) 7.914 2.806 ( -0.000 5.816 -0.000) 5.816 2.806 ( 0.000 5.816 -0.000) 5.816 2.875 ( 0.000 1.499 0.000) 1.499 2.875 ( 0.000 1.499 0.000) 1.499 3.161 ( -0.000 -0.598 0.000) 0.598 3.161 ( 0.000 -0.598 0.000) 0.598 3.220 ( -0.000 -0.489 0.000) 0.489 3.220 ( 0.000 -0.489 0.000) 0.489 3.280 ( -0.000 -3.898 0.000) 3.898 3.280 ( 0.000 -3.898 0.000) 3.898 3.485 ( -0.000 -1.618 0.000) 1.618 3.485 ( 0.000 -1.618 0.000) 1.618 3.495 ( -0.000 3.052 -0.000) 3.052 3.495 ( 0.000 3.052 -0.000) 3.052 3.690 ( -0.000 0.052 0.000) 0.052 3.690 ( 0.000 0.052 0.000) 0.052 3.730 ( -0.000 1.806 -0.000) 1.806 3.730 ( 0.000 1.806 -0.000) 1.806 3.820 ( -0.000 -2.247 -0.000) 2.247 3.820 ( 0.000 -2.247 0.000) 2.247 3.856 ( 0.000 -1.929 0.000) 1.929 3.856 ( 0.000 -1.929 0.000) 1.929 4.221 ( 0.000 4.298 0.000) 4.298 4.221 ( 0.000 4.298 0.000) 4.298 4.267 ( 0.000 1.134 0.000) 1.134 4.267 ( 0.000 1.134 0.000) 1.134 4.467 ( 0.000 0.967 0.000) 0.967 4.467 ( 0.000 0.967 0.000) 0.967 4.573 ( 0.000 -5.239 0.000) 5.239 4.573 ( 0.000 -5.239 0.000) 5.239 4.918 ( -0.000 0.340 0.000) 0.340 4.918 ( 0.000 0.340 -0.000) 0.340 4.942 ( 0.000 -1.490 0.000) 1.490 4.942 ( 0.000 -1.490 0.000) 1.490 5.276 ( -0.000 5.102 0.000) 5.102 5.276 ( 0.000 5.102 0.000) 5.102 5.546 ( 0.000 -5.338 0.000) 5.338 5.546 ( 0.000 -5.338 0.000) 5.338 5.774 ( -0.000 0.858 0.000) 0.858 5.774 ( 0.000 0.858 0.000) 0.858 5.849 ( 0.000 -1.478 0.000) 1.478 5.849 ( -0.000 -1.478 0.000) 1.478 6.036 ( -0.000 -1.745 0.000) 1.745 6.036 ( 0.000 -1.745 0.000) 1.745 6.079 ( -0.000 0.809 0.000) 0.809 6.079 ( 0.000 0.809 0.000) 0.809 6.235 ( 0.000 2.449 0.000) 2.449 6.235 ( 0.000 2.449 0.000) 2.449 6.331 ( -0.000 -1.363 -0.000) 1.363 6.331 ( 0.000 -1.363 0.000) 1.363 6.640 ( 0.000 6.625 0.000) 6.625 6.640 ( 0.000 6.625 0.000) 6.625 6.991 ( 0.000 -10.135 0.000) 10.135 6.991 ( 0.000 -10.135 0.000) 10.135 7.107 ( 0.000 7.790 -0.000) 7.790 7.107 ( 0.000 7.790 -0.000) 7.790 7.280 ( 0.000 -0.604 0.000) 0.604 7.280 ( 0.000 -0.604 0.000) 0.604 ======================= Grid point 135 (46/48) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.997 ( 0.000 0.000 0.000) 0.000 0.997 ( 0.000 0.000 0.000) 0.000 1.133 ( 0.000 0.000 0.000) 0.000 1.133 ( 0.000 0.000 0.000) 0.000 1.141 ( 0.000 -0.000 -0.000) 0.000 1.141 ( 0.000 -0.000 0.000) 0.000 1.209 ( 0.000 -0.000 -0.000) 0.000 1.209 ( 0.000 0.000 0.000) 0.000 1.450 ( 0.000 0.000 0.000) 0.000 1.450 ( 0.000 -0.000 0.000) 0.000 1.457 ( 0.000 0.000 -0.000) 0.000 1.457 ( 0.000 -0.000 -0.000) 0.000 1.597 ( 0.000 0.000 0.000) 0.000 1.597 ( 0.000 0.000 0.000) 0.000 1.615 ( 0.000 0.000 -0.000) 0.000 1.615 ( 0.000 0.000 0.000) 0.000 1.759 ( 0.000 -0.000 0.000) 0.000 1.759 ( 0.000 0.000 -0.000) 0.000 1.771 ( 0.000 0.000 0.000) 0.000 1.771 ( 0.000 0.000 0.000) 0.000 1.859 ( 0.000 0.000 0.000) 0.000 1.859 ( 0.000 0.000 0.000) 0.000 1.971 ( 0.000 0.000 0.000) 0.000 1.971 ( 0.000 0.000 0.000) 0.000 2.064 ( 0.000 0.000 0.000) 0.000 2.064 ( 0.000 0.000 0.000) 0.000 2.122 ( 0.000 0.000 0.000) 0.000 2.122 ( 0.000 0.000 0.000) 0.000 2.360 ( 0.000 -0.000 -0.000) 0.000 2.360 ( 0.000 0.000 -0.000) 0.000 2.362 ( 0.000 0.000 0.000) 0.000 2.362 ( 0.000 -0.000 0.000) 0.000 2.510 ( 0.000 0.000 0.000) 0.000 2.510 ( 0.000 0.000 0.000) 0.000 2.583 ( 0.000 0.000 0.000) 0.000 2.583 ( 0.000 -0.000 0.000) 0.000 2.684 ( 0.000 -0.000 0.000) 0.000 2.684 ( 0.000 0.000 0.000) 0.000 2.714 ( 0.000 -0.000 -0.000) 0.000 2.714 ( 0.000 0.000 -0.000) 0.000 3.057 ( 0.000 -0.000 0.000) 0.000 3.057 ( 0.000 0.000 -0.000) 0.000 3.069 ( 0.000 0.000 0.000) 0.000 3.069 ( 0.000 0.000 0.000) 0.000 3.159 ( 0.000 -0.000 0.000) 0.000 3.159 ( 0.000 0.000 0.000) 0.000 3.294 ( 0.000 0.000 0.000) 0.000 3.294 ( 0.000 0.000 0.000) 0.000 3.438 ( 0.000 0.000 0.000) 0.000 3.438 ( 0.000 0.000 0.000) 0.000 3.593 ( 0.000 0.000 0.000) 0.000 3.593 ( 0.000 0.000 0.000) 0.000 3.696 ( 0.000 0.000 0.000) 0.000 3.696 ( 0.000 0.000 0.000) 0.000 3.747 ( 0.000 -0.000 -0.000) 0.000 3.747 ( 0.000 -0.000 0.000) 0.000 3.817 ( 0.000 -0.000 -0.000) 0.000 3.817 ( 0.000 0.000 -0.000) 0.000 3.821 ( 0.000 -0.000 0.000) 0.000 3.821 ( 0.000 0.000 0.000) 0.000 4.264 ( 0.000 0.000 0.000) 0.000 4.264 ( 0.000 0.000 0.000) 0.000 4.284 ( 0.000 0.000 0.000) 0.000 4.284 ( 0.000 0.000 0.000) 0.000 4.465 ( 0.000 0.000 0.000) 0.000 4.465 ( 0.000 0.000 0.000) 0.000 4.480 ( 0.000 -0.000 0.000) 0.000 4.480 ( 0.000 -0.000 0.000) 0.000 4.902 ( 0.000 -0.000 0.000) 0.000 4.902 ( 0.000 0.000 0.000) 0.000 4.949 ( 0.000 -0.000 0.000) 0.000 4.949 ( 0.000 0.000 0.000) 0.000 5.371 ( 0.000 0.000 0.000) 0.000 5.371 ( 0.000 0.000 0.000) 0.000 5.470 ( 0.000 -0.000 0.000) 0.000 5.470 ( 0.000 0.000 0.000) 0.000 5.808 ( 0.000 0.000 0.000) 0.000 5.808 ( 0.000 0.000 0.000) 0.000 5.905 ( 0.000 0.000 0.000) 0.000 5.905 ( 0.000 0.000 0.000) 0.000 5.970 ( 0.000 -0.000 -0.000) 0.000 5.970 ( 0.000 0.000 0.000) 0.000 5.984 ( 0.000 0.000 0.000) 0.000 5.984 ( 0.000 0.000 0.000) 0.000 6.301 ( 0.000 0.000 0.000) 0.000 6.301 ( 0.000 0.000 0.000) 0.000 6.352 ( 0.000 -0.000 -0.000) 0.000 6.352 ( 0.000 0.000 0.000) 0.000 6.683 ( 0.000 0.000 0.000) 0.000 6.683 ( 0.000 0.000 0.000) 0.000 6.851 ( 0.000 0.000 0.000) 0.000 6.851 ( 0.000 0.000 0.000) 0.000 7.210 ( 0.000 0.000 0.000) 0.000 7.210 ( 0.000 0.000 0.000) 0.000 7.281 ( 0.000 -0.000 0.000) 0.000 7.281 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 139 (47/48) ======================= q-point: ( 0.25 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( -2.936 0.000 -0.000) 2.936 0.944 ( -2.936 0.000 0.000) 2.936 1.028 ( -6.492 -0.000 -0.000) 6.492 1.028 ( -6.492 0.000 0.000) 6.492 1.200 ( 4.880 0.000 0.000) 4.880 1.200 ( 4.880 0.000 0.000) 4.880 1.315 ( 5.078 -0.000 -0.000) 5.078 1.315 ( 5.078 0.000 0.000) 5.078 1.412 ( -3.058 0.000 0.000) 3.058 1.412 ( -3.058 0.000 0.000) 3.058 1.464 ( 0.748 0.000 -0.000) 0.748 1.464 ( 0.748 0.000 0.000) 0.748 1.545 ( -4.305 -0.000 0.000) 4.305 1.545 ( -4.305 0.000 0.000) 4.305 1.585 ( -3.712 0.000 -0.000) 3.712 1.585 ( -3.712 0.000 0.000) 3.712 1.671 ( -1.777 0.000 0.000) 1.777 1.671 ( -1.777 0.000 0.000) 1.777 1.746 ( -2.336 -0.000 0.000) 2.336 1.746 ( -2.336 0.000 0.000) 2.336 2.000 ( 7.282 -0.000 0.000) 7.282 2.000 ( 7.282 0.000 0.000) 7.282 2.004 ( 2.694 -0.000 -0.000) 2.694 2.004 ( 2.694 0.000 -0.000) 2.694 2.091 ( 3.451 0.000 0.000) 3.451 2.091 ( 3.451 0.000 0.000) 3.451 2.177 ( 4.434 0.000 0.000) 4.434 2.177 ( 4.434 0.000 0.000) 4.434 2.336 ( -2.429 -0.000 -0.000) 2.429 2.336 ( -2.429 0.000 -0.000) 2.429 2.344 ( -2.301 0.000 0.000) 2.301 2.344 ( -2.301 0.000 0.000) 2.301 2.464 ( -2.561 0.000 0.000) 2.561 2.464 ( -2.561 0.000 0.000) 2.561 2.551 ( -3.248 0.000 0.000) 3.248 2.551 ( -3.248 -0.000 0.000) 3.248 2.717 ( 2.214 -0.000 0.000) 2.214 2.717 ( 2.214 0.000 0.000) 2.214 2.727 ( 1.116 -0.000 -0.000) 1.116 2.727 ( 1.116 0.000 0.000) 1.116 3.061 ( 0.274 -0.000 0.000) 0.274 3.061 ( 0.274 0.000 -0.000) 0.274 3.065 ( -0.276 -0.000 -0.000) 0.276 3.065 ( -0.276 0.000 0.000) 0.276 3.179 ( 1.852 0.000 0.000) 1.852 3.179 ( 1.852 0.000 0.000) 1.852 3.272 ( -2.210 0.000 0.000) 2.210 3.272 ( -2.210 0.000 0.000) 2.210 3.449 ( 1.482 0.000 0.000) 1.482 3.449 ( 1.482 0.000 0.000) 1.482 3.564 ( -2.911 0.000 0.000) 2.911 3.564 ( -2.911 0.000 0.000) 2.911 3.705 ( 0.923 0.000 0.000) 0.923 3.705 ( 0.923 0.000 0.000) 0.923 3.745 ( -0.445 -0.000 -0.000) 0.445 3.745 ( -0.445 -0.000 0.000) 0.445 3.813 ( -0.308 0.000 -0.000) 0.308 3.813 ( -0.308 -0.000 0.000) 0.308 3.816 ( -0.385 -0.000 -0.000) 0.385 3.816 ( -0.385 0.000 0.000) 0.385 4.265 ( 0.163 0.000 0.000) 0.163 4.265 ( 0.163 0.000 0.000) 0.163 4.280 ( -0.412 0.000 0.000) 0.412 4.280 ( -0.412 0.000 0.000) 0.412 4.481 ( 1.288 0.000 0.000) 1.288 4.481 ( 1.288 0.000 0.000) 1.288 4.490 ( 0.802 -0.000 0.000) 0.802 4.490 ( 0.802 -0.000 0.000) 0.802 4.909 ( 0.627 0.000 0.000) 0.627 4.909 ( 0.627 0.000 0.000) 0.627 4.941 ( -0.743 -0.000 0.000) 0.743 4.941 ( -0.743 0.000 0.000) 0.743 5.383 ( 1.230 -0.000 0.000) 1.230 5.383 ( 1.230 0.000 0.000) 1.230 5.453 ( -1.615 -0.000 0.000) 1.615 5.453 ( -1.615 0.000 0.000) 1.615 5.793 ( -0.767 0.000 0.000) 0.767 5.793 ( -0.767 0.000 0.000) 0.767 5.852 ( -3.521 0.000 -0.000) 3.521 5.852 ( -3.521 0.000 0.000) 3.521 6.008 ( 3.090 -0.000 0.000) 3.090 6.008 ( 3.090 -0.000 0.000) 3.090 6.034 ( 2.869 0.000 0.000) 2.869 6.034 ( 2.869 0.000 0.000) 2.869 6.290 ( -0.816 -0.000 0.000) 0.816 6.290 ( -0.816 0.000 0.000) 0.816 6.327 ( -2.171 -0.000 -0.000) 2.171 6.327 ( -2.171 0.000 0.000) 2.171 6.725 ( 3.733 0.000 0.000) 3.733 6.725 ( 3.733 0.000 0.000) 3.733 6.840 ( -1.269 0.000 0.000) 1.269 6.840 ( -1.269 0.000 0.000) 1.269 7.214 ( 0.517 -0.000 0.000) 0.517 7.214 ( 0.517 0.000 0.000) 0.517 7.264 ( -1.565 -0.000 0.000) 1.565 7.264 ( -1.565 0.000 0.000) 1.565 ======================= Grid point 143 (48/48) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.937 ( -1.114 -2.207 0.000) 2.472 0.937 ( -1.114 -2.207 0.000) 2.472 0.937 ( 1.114 2.207 0.000) 2.472 0.937 ( 1.114 2.207 0.000) 2.472 1.291 ( -3.479 -1.353 0.000) 3.733 1.291 ( -3.479 -1.353 0.000) 3.733 1.291 ( 3.479 1.353 0.000) 3.733 1.291 ( 3.479 1.353 0.000) 3.733 1.444 ( -2.810 -1.559 -0.000) 3.213 1.444 ( -2.810 -1.559 -0.000) 3.213 1.444 ( 2.810 1.559 0.000) 3.213 1.444 ( 2.810 1.559 0.000) 3.213 1.513 ( -1.424 -1.634 0.000) 2.168 1.513 ( -1.424 -1.634 0.000) 2.168 1.513 ( 1.424 1.634 -0.000) 2.168 1.513 ( 1.424 1.634 0.000) 2.168 1.694 ( -1.179 -2.586 0.000) 2.842 1.694 ( -1.179 -2.586 0.000) 2.842 1.694 ( 1.179 2.586 0.000) 2.842 1.694 ( 1.179 2.586 0.000) 2.842 2.046 ( -0.851 -0.163 0.000) 0.867 2.046 ( -0.851 -0.163 0.000) 0.867 2.046 ( 0.851 0.163 0.000) 0.867 2.046 ( 0.851 0.163 0.000) 0.867 2.202 ( -3.210 -1.948 0.000) 3.755 2.202 ( -3.210 -1.948 0.000) 3.755 2.202 ( 3.210 1.948 -0.000) 3.755 2.202 ( 3.210 1.948 0.000) 3.755 2.295 ( -0.077 -1.889 0.000) 1.890 2.295 ( -0.077 -1.889 0.000) 1.890 2.295 ( 0.077 1.889 0.000) 1.890 2.295 ( 0.077 1.889 0.000) 1.890 2.478 ( -0.620 -9.489 0.000) 9.509 2.478 ( -0.620 -9.489 0.000) 9.509 2.478 ( 0.620 9.489 0.000) 9.509 2.478 ( 0.620 9.489 0.000) 9.509 2.741 ( -0.002 -3.736 0.000) 3.736 2.741 ( -0.002 -3.736 0.000) 3.736 2.741 ( 0.002 3.736 0.000) 3.736 2.741 ( 0.002 3.736 0.000) 3.736 3.063 ( -0.000 -10.087 0.000) 10.087 3.063 ( -0.000 -10.087 0.000) 10.087 3.063 ( 0.000 10.087 -0.000) 10.087 3.063 ( 0.000 10.087 0.000) 10.087 3.223 ( -2.081 -0.613 0.000) 2.170 3.223 ( -2.081 -0.613 0.000) 2.170 3.223 ( 2.081 0.613 0.000) 2.170 3.223 ( 2.081 0.613 0.000) 2.170 3.498 ( -2.465 -1.176 0.000) 2.731 3.498 ( -2.465 -1.176 0.000) 2.731 3.498 ( 2.465 1.176 0.000) 2.731 3.498 ( 2.465 1.176 0.000) 2.731 3.727 ( -0.283 -2.682 -0.000) 2.696 3.727 ( -0.283 -2.682 0.000) 2.696 3.727 ( 0.283 2.682 0.000) 2.696 3.727 ( 0.283 2.682 0.000) 2.696 3.811 ( -0.003 -2.170 0.000) 2.170 3.811 ( -0.003 -2.170 0.000) 2.170 3.811 ( 0.003 2.170 -0.000) 2.170 3.811 ( 0.003 2.170 -0.000) 2.170 4.271 ( -0.083 -1.010 0.000) 1.013 4.271 ( -0.083 -1.010 0.000) 1.013 4.271 ( 0.083 1.010 0.000) 1.013 4.271 ( 0.083 1.010 0.000) 1.013 4.498 ( -0.010 -2.662 0.000) 2.662 4.498 ( -0.010 -2.662 0.000) 2.662 4.498 ( 0.010 2.662 0.000) 2.662 4.498 ( 0.010 2.662 0.000) 2.662 4.924 ( -0.630 -0.349 0.000) 0.720 4.924 ( -0.630 -0.349 0.000) 0.720 4.924 ( 0.630 0.349 0.000) 0.720 4.924 ( 0.630 0.349 0.000) 0.720 5.416 ( -0.262 -8.178 0.000) 8.182 5.416 ( -0.262 -8.178 0.000) 8.182 5.416 ( 0.262 8.178 0.000) 8.182 5.416 ( 0.262 8.178 0.000) 8.182 5.800 ( -0.555 -2.136 0.000) 2.207 5.800 ( -0.555 -2.136 0.000) 2.207 5.800 ( 0.555 2.136 0.000) 2.207 5.800 ( 0.555 2.136 0.000) 2.207 6.054 ( -0.223 -2.225 0.000) 2.236 6.054 ( -0.223 -2.225 0.000) 2.236 6.054 ( 0.223 2.225 0.000) 2.236 6.054 ( 0.223 2.225 0.000) 2.236 6.290 ( -0.240 -2.775 0.000) 2.786 6.290 ( -0.240 -2.775 0.000) 2.786 6.290 ( 0.240 2.775 0.000) 2.786 6.290 ( 0.240 2.775 0.000) 2.786 6.797 ( -0.545 -9.637 0.000) 9.652 6.797 ( -0.545 -9.637 0.000) 9.652 6.797 ( 0.545 9.637 0.000) 9.652 6.797 ( 0.545 9.637 0.000) 9.652 7.233 ( -0.213 -4.766 0.000) 4.771 7.233 ( -0.213 -4.766 0.000) 4.771 7.233 ( 0.213 4.766 0.000) 4.771 7.233 ( 0.213 4.766 0.000) 4.771 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/13824 10.0 41.096 85.126 46.866 0.000 0.000 -0.000 3/13824 20.0 6.668 14.999 8.493 0.000 0.000 -0.000 3/13824 30.0 2.947 6.586 3.838 0.000 0.000 -0.000 3/13824 40.0 1.816 4.040 2.377 0.000 0.000 -0.000 3/13824 50.0 1.303 2.897 1.707 0.000 0.000 -0.000 3/13824 60.0 1.017 2.265 1.333 0.000 0.000 -0.000 3/13824 70.0 0.837 1.867 1.096 0.000 0.000 -0.000 3/13824 80.0 0.713 1.595 0.933 0.000 0.000 -0.000 3/13824 90.0 0.622 1.395 0.814 0.000 0.000 -0.000 3/13824 100.0 0.553 1.243 0.724 0.000 0.000 -0.000 3/13824 110.0 0.498 1.122 0.652 0.000 0.000 -0.000 3/13824 120.0 0.454 1.024 0.594 0.000 0.000 -0.000 3/13824 130.0 0.417 0.942 0.546 0.000 0.000 -0.000 3/13824 140.0 0.386 0.873 0.505 0.000 0.000 -0.000 3/13824 150.0 0.359 0.813 0.470 0.000 0.000 -0.000 3/13824 160.0 0.336 0.762 0.440 0.000 0.000 -0.000 3/13824 170.0 0.316 0.716 0.413 0.000 0.000 -0.000 3/13824 180.0 0.298 0.676 0.390 0.000 0.000 -0.000 3/13824 190.0 0.282 0.641 0.369 0.000 0.000 -0.000 3/13824 200.0 0.268 0.608 0.350 0.000 0.000 -0.000 3/13824 210.0 0.255 0.579 0.333 0.000 0.000 -0.000 3/13824 220.0 0.243 0.553 0.318 0.000 0.000 -0.000 3/13824 230.0 0.232 0.529 0.304 0.000 0.000 -0.000 3/13824 240.0 0.223 0.507 0.291 0.000 0.000 -0.000 3/13824 250.0 0.214 0.487 0.279 0.000 0.000 -0.000 3/13824 260.0 0.205 0.468 0.269 0.000 0.000 -0.000 3/13824 270.0 0.198 0.451 0.259 0.000 0.000 -0.000 3/13824 280.0 0.191 0.435 0.249 0.000 0.000 -0.000 3/13824 290.0 0.184 0.420 0.241 0.000 0.000 -0.000 3/13824 300.0 0.178 0.406 0.233 0.000 0.000 -0.000 3/13824 310.0 0.172 0.393 0.225 0.000 0.000 -0.000 3/13824 320.0 0.167 0.381 0.218 0.000 0.000 -0.000 3/13824 330.0 0.162 0.369 0.211 0.000 0.000 -0.000 3/13824 340.0 0.157 0.358 0.205 0.000 0.000 -0.000 3/13824 350.0 0.153 0.348 0.199 0.000 0.000 -0.000 3/13824 360.0 0.148 0.338 0.194 0.000 0.000 -0.000 3/13824 370.0 0.144 0.329 0.189 0.000 0.000 -0.000 3/13824 380.0 0.140 0.321 0.184 0.000 0.000 -0.000 3/13824 390.0 0.137 0.313 0.179 0.000 0.000 -0.000 3/13824 400.0 0.133 0.305 0.174 0.000 0.000 -0.000 3/13824 410.0 0.130 0.297 0.170 0.000 0.000 -0.000 3/13824 420.0 0.127 0.290 0.166 0.000 0.000 -0.000 3/13824 430.0 0.124 0.284 0.162 0.000 0.000 -0.000 3/13824 440.0 0.121 0.277 0.159 0.000 0.000 -0.000 3/13824 450.0 0.119 0.271 0.155 0.000 0.000 -0.000 3/13824 460.0 0.116 0.265 0.152 0.000 0.000 -0.000 3/13824 470.0 0.114 0.260 0.148 0.000 0.000 -0.000 3/13824 480.0 0.111 0.254 0.145 0.000 0.000 -0.000 3/13824 490.0 0.109 0.249 0.142 0.000 0.000 -0.000 3/13824 500.0 0.107 0.244 0.140 0.000 0.000 -0.000 3/13824 510.0 0.105 0.239 0.137 0.000 0.000 -0.000 3/13824 520.0 0.103 0.235 0.134 0.000 0.000 -0.000 3/13824 530.0 0.101 0.230 0.132 0.000 0.000 -0.000 3/13824 540.0 0.099 0.226 0.129 0.000 0.000 -0.000 3/13824 550.0 0.097 0.222 0.127 0.000 0.000 -0.000 3/13824 560.0 0.095 0.218 0.125 0.000 0.000 -0.000 3/13824 570.0 0.094 0.214 0.122 0.000 0.000 -0.000 3/13824 580.0 0.092 0.211 0.120 0.000 0.000 -0.000 3/13824 590.0 0.091 0.207 0.118 0.000 0.000 -0.000 3/13824 600.0 0.089 0.204 0.116 0.000 0.000 -0.000 3/13824 610.0 0.088 0.200 0.114 0.000 0.000 -0.000 3/13824 620.0 0.086 0.197 0.113 0.000 0.000 -0.000 3/13824 630.0 0.085 0.194 0.111 0.000 0.000 -0.000 3/13824 640.0 0.083 0.191 0.109 0.000 0.000 -0.000 3/13824 650.0 0.082 0.188 0.107 0.000 0.000 -0.000 3/13824 660.0 0.081 0.185 0.106 0.000 0.000 -0.000 3/13824 670.0 0.080 0.182 0.104 0.000 0.000 -0.000 3/13824 680.0 0.079 0.180 0.103 0.000 0.000 -0.000 3/13824 690.0 0.077 0.177 0.101 0.000 0.000 -0.000 3/13824 700.0 0.076 0.175 0.100 0.000 0.000 -0.000 3/13824 710.0 0.075 0.172 0.098 0.000 0.000 -0.000 3/13824 720.0 0.074 0.170 0.097 0.000 0.000 -0.000 3/13824 730.0 0.073 0.167 0.096 0.000 0.000 -0.000 3/13824 740.0 0.072 0.165 0.094 0.000 0.000 -0.000 3/13824 750.0 0.071 0.163 0.093 0.000 0.000 -0.000 3/13824 760.0 0.070 0.161 0.092 0.000 0.000 -0.000 3/13824 770.0 0.069 0.159 0.091 0.000 0.000 -0.000 3/13824 780.0 0.068 0.157 0.089 0.000 0.000 -0.000 3/13824 790.0 0.068 0.155 0.088 0.000 0.000 -0.000 3/13824 800.0 0.067 0.153 0.087 0.000 0.000 -0.000 3/13824 810.0 0.066 0.151 0.086 0.000 0.000 -0.000 3/13824 820.0 0.065 0.149 0.085 0.000 0.000 -0.000 3/13824 830.0 0.064 0.147 0.084 0.000 0.000 -0.000 3/13824 840.0 0.064 0.146 0.083 0.000 0.000 -0.000 3/13824 850.0 0.063 0.144 0.082 0.000 0.000 -0.000 3/13824 860.0 0.062 0.142 0.081 0.000 0.000 -0.000 3/13824 870.0 0.061 0.141 0.080 0.000 0.000 -0.000 3/13824 880.0 0.061 0.139 0.079 0.000 0.000 -0.000 3/13824 890.0 0.060 0.137 0.078 0.000 0.000 -0.000 3/13824 900.0 0.059 0.136 0.078 0.000 0.000 -0.000 3/13824 910.0 0.059 0.134 0.077 0.000 0.000 -0.000 3/13824 920.0 0.058 0.133 0.076 0.000 0.000 -0.000 3/13824 930.0 0.057 0.131 0.075 0.000 0.000 -0.000 3/13824 940.0 0.057 0.130 0.074 0.000 0.000 -0.000 3/13824 950.0 0.056 0.129 0.073 0.000 0.000 -0.000 3/13824 960.0 0.056 0.127 0.073 0.000 0.000 -0.000 3/13824 970.0 0.055 0.126 0.072 0.000 0.000 -0.000 3/13824 980.0 0.055 0.125 0.071 0.000 0.000 -0.000 3/13824 990.0 0.054 0.124 0.071 0.000 0.000 -0.000 3/13824 1000.0 0.053 0.122 0.070 0.000 0.000 -0.000 3/13824 Thermal conductivity related properties were written into "kappa-m466.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:04:28]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|