----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 20:05:34]------------------------- 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 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.874392650000001 -3.385749235000000 0.000000000000000 b 9.874392650000001 3.385749235000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.811999920000000 Atomic positions (fractional): *1 K 0.38678940088916 0.92839795219580 0.67548272980595 39.098 2 K 0.42839795219580 0.88678940088916 0.17548272980595 39.098 3 K 0.92839795219580 0.38678940088916 0.32451727019405 39.098 4 K 0.88678940088916 0.42839795219580 0.82451727019405 39.098 *5 K 0.34852973343588 0.65147026656412 0.86128309528407 39.098 6 K 0.57160204780420 0.11321059911084 0.82451727019405 39.098 7 K 0.65147026656412 0.34852973343588 0.13871690471593 39.098 8 K 0.07160204780420 0.61321059911084 0.67548272980595 39.098 9 K 0.84852973343588 0.15147026656412 0.63871690471593 39.098 10 K 0.11321059911084 0.57160204780420 0.17548272980595 39.098 11 K 0.15147026656412 0.84852973343588 0.36128309528407 39.098 12 K 0.61321059911084 0.07160204780420 0.32451727019405 39.098 *13 In 0.76065893486543 0.76065893486543 0.50000000000000 114.818 14 In 0.73934106513457 0.73934106513457 0.00000000000000 114.818 15 In 0.26065893486543 0.26065893486543 0.00000000000000 114.818 *16 In 0.08336260574061 0.08336260574061 0.00000000000000 114.818 17 In 0.23934106513457 0.23934106513457 0.50000000000000 114.818 18 In 0.91663739425939 0.91663739425939 0.00000000000000 114.818 19 In 0.58336260574061 0.58336260574061 0.50000000000000 114.818 20 In 0.41663739425939 0.41663739425939 0.50000000000000 114.818 *21 As 0.94773594859376 0.39984144514612 0.09811416137585 74.922 *22 As 0.33856348785642 0.66143651214358 0.61956587989742 74.922 23 As 0.60015855485388 0.05226405140624 0.09811416137585 74.922 24 As 0.39984144514612 0.94773594859376 0.90188583862415 74.922 25 As 0.05226405140624 0.60015855485388 0.90188583862415 74.922 26 As 0.55226405140624 0.10015855485388 0.59811416137585 74.922 27 As 0.44773594859376 0.89984144514612 0.40188583862415 74.922 28 As 0.83856348785642 0.16143651214357 0.88043412010258 74.922 29 As 0.89984144514612 0.44773594859376 0.59811416137585 74.922 30 As 0.16143651214358 0.83856348785642 0.11956587989742 74.922 31 As 0.66143651214358 0.33856348785642 0.38043412010258 74.922 32 As 0.10015855485387 0.55226405140624 0.40188583862415 74.922 -------------------------------- unit cell --------------------------------- Lattice vectors: a 19.748785300000002 0.000000000000000 0.000000000000000 b 0.000000000000000 6.771498470000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.811999920000000 Atomic positions (fractional): *1 K 0.15759367654248 0.77080427565332 0.67548272980595 39.098 > 1 2 K 0.15759367654248 0.72919572434668 0.17548272980595 39.098 > 2 3 K 0.15759367654248 0.22919572434668 0.32451727019405 39.098 > 3 4 K 0.15759367654248 0.27080427565332 0.82451727019405 39.098 > 4 *5 K 0.00000000000000 0.65147026656412 0.86128309528407 39.098 > 5 6 K 0.34240632345752 0.77080427565332 0.82451727019405 39.098 > 6 7 K 0.00000000000000 0.34852973343588 0.13871690471593 39.098 > 7 8 K 0.34240632345752 0.27080427565332 0.67548272980595 39.098 > 8 9 K 0.00000000000000 0.15147026656412 0.63871690471593 39.098 > 9 10 K 0.34240632345752 0.22919572434668 0.17548272980595 39.098 > 10 11 K 0.00000000000000 0.84852973343588 0.36128309528407 39.098 > 11 12 K 0.34240632345752 0.72919572434668 0.32451727019405 39.098 > 12 13 K 0.65759367654248 0.27080427565332 0.67548272980595 39.098 > 1 14 K 0.65759367654248 0.22919572434668 0.17548272980595 39.098 > 2 15 K 0.65759367654248 0.72919572434668 0.32451727019405 39.098 > 3 16 K 0.65759367654248 0.77080427565332 0.82451727019405 39.098 > 4 17 K 0.50000000000000 0.15147026656412 0.86128309528407 39.098 > 5 18 K 0.84240632345752 0.27080427565332 0.82451727019405 39.098 > 6 19 K 0.50000000000000 0.84852973343588 0.13871690471593 39.098 > 7 20 K 0.84240632345752 0.77080427565332 0.67548272980595 39.098 > 8 21 K 0.50000000000000 0.65147026656412 0.63871690471593 39.098 > 9 22 K 0.84240632345752 0.72919572434668 0.17548272980595 39.098 > 10 23 K 0.50000000000000 0.34852973343588 0.36128309528407 39.098 > 11 24 K 0.84240632345752 0.22919572434668 0.32451727019405 39.098 > 12 *25 In 0.26065893486543 0.50000000000000 0.50000000000000 114.818 > 13 26 In 0.23934106513457 0.50000000000000 0.00000000000000 114.818 > 14 27 In 0.26065893486543 0.00000000000000 0.00000000000000 114.818 > 15 *28 In 0.08336260574061 0.00000000000000 0.00000000000000 114.818 > 16 29 In 0.23934106513457 0.00000000000000 0.50000000000000 114.818 > 17 30 In 0.41663739425939 0.50000000000000 0.00000000000000 114.818 > 18 31 In 0.08336260574061 0.50000000000000 0.50000000000000 114.818 > 19 32 In 0.41663739425939 0.00000000000000 0.50000000000000 114.818 > 20 33 In 0.76065893486543 0.00000000000000 0.50000000000000 114.818 > 13 34 In 0.73934106513457 0.00000000000000 0.00000000000000 114.818 > 14 35 In 0.76065893486543 0.50000000000000 0.00000000000000 114.818 > 15 36 In 0.58336260574061 0.50000000000000 0.00000000000000 114.818 > 16 37 In 0.73934106513457 0.50000000000000 0.50000000000000 114.818 > 17 38 In 0.91663739425939 0.00000000000000 0.00000000000000 114.818 > 18 39 In 0.58336260574061 0.00000000000000 0.50000000000000 114.818 > 19 40 In 0.91663739425939 0.50000000000000 0.50000000000000 114.818 > 20 *41 As 0.17378869686994 0.22605274827618 0.09811416137585 74.922 > 21 *42 As 0.00000000000000 0.66143651214358 0.61956587989742 74.922 > 22 43 As 0.32621130313006 0.72605274827618 0.09811416137585 74.922 > 23 44 As 0.17378869686994 0.77394725172382 0.90188583862415 74.922 > 24 45 As 0.32621130313006 0.27394725172382 0.90188583862415 74.922 > 25 46 As 0.32621130313006 0.77394725172382 0.59811416137585 74.922 > 26 47 As 0.17378869686994 0.72605274827618 0.40188583862415 74.922 > 27 48 As 0.00000000000000 0.16143651214357 0.88043412010258 74.922 > 28 49 As 0.17378869686994 0.27394725172382 0.59811416137585 74.922 > 29 50 As 0.00000000000000 0.83856348785642 0.11956587989742 74.922 > 30 51 As 0.00000000000000 0.33856348785642 0.38043412010258 74.922 > 31 52 As 0.32621130313006 0.22605274827618 0.40188583862415 74.922 > 32 53 As 0.67378869686994 0.72605274827618 0.09811416137585 74.922 > 21 54 As 0.50000000000000 0.16143651214357 0.61956587989742 74.922 > 22 55 As 0.82621130313006 0.22605274827618 0.09811416137585 74.922 > 23 56 As 0.67378869686994 0.27394725172382 0.90188583862415 74.922 > 24 57 As 0.82621130313006 0.77394725172382 0.90188583862415 74.922 > 25 58 As 0.82621130313006 0.27394725172382 0.59811416137585 74.922 > 26 59 As 0.67378869686994 0.22605274827618 0.40188583862415 74.922 > 27 60 As 0.50000000000000 0.66143651214358 0.88043412010258 74.922 > 28 61 As 0.67378869686994 0.77394725172382 0.59811416137585 74.922 > 29 62 As 0.50000000000000 0.33856348785642 0.11956587989742 74.922 > 30 63 As 0.50000000000000 0.83856348785642 0.38043412010258 74.922 > 31 64 As 0.82621130313006 0.72605274827618 0.40188583862415 74.922 > 32 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.748785300000002 0.000000000000000 0.000000000000000 b 0.000000000000000 13.542996940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.811999920000000 Atomic positions (fractional): *1 K 0.15759367654248 0.38540213782666 0.67548272980595 39.098 > 1 2 K 0.15759367654248 0.88540213782666 0.67548272980595 39.098 > 1 3 K 0.15759367654248 0.36459786217334 0.17548272980595 39.098 > 2 4 K 0.15759367654248 0.86459786217334 0.17548272980595 39.098 > 2 5 K 0.15759367654248 0.11459786217334 0.32451727019405 39.098 > 3 6 K 0.15759367654248 0.61459786217334 0.32451727019405 39.098 > 3 7 K 0.15759367654248 0.13540213782666 0.82451727019405 39.098 > 4 8 K 0.15759367654248 0.63540213782666 0.82451727019405 39.098 > 4 *9 K 0.00000000000000 0.32573513328206 0.86128309528407 39.098 > 5 10 K 0.00000000000000 0.82573513328206 0.86128309528407 39.098 > 5 11 K 0.34240632345752 0.38540213782666 0.82451727019405 39.098 > 6 12 K 0.34240632345752 0.88540213782666 0.82451727019405 39.098 > 6 13 K 0.00000000000000 0.17426486671794 0.13871690471593 39.098 > 7 14 K 0.00000000000000 0.67426486671794 0.13871690471593 39.098 > 7 15 K 0.34240632345752 0.13540213782666 0.67548272980595 39.098 > 8 16 K 0.34240632345752 0.63540213782666 0.67548272980595 39.098 > 8 17 K 0.00000000000000 0.07573513328206 0.63871690471593 39.098 > 9 18 K 0.00000000000000 0.57573513328206 0.63871690471593 39.098 > 9 19 K 0.34240632345752 0.11459786217334 0.17548272980595 39.098 > 10 20 K 0.34240632345752 0.61459786217334 0.17548272980595 39.098 > 10 21 K 0.00000000000000 0.42426486671794 0.36128309528407 39.098 > 11 22 K 0.00000000000000 0.92426486671794 0.36128309528407 39.098 > 11 23 K 0.34240632345752 0.36459786217334 0.32451727019405 39.098 > 12 24 K 0.34240632345752 0.86459786217334 0.32451727019405 39.098 > 12 25 K 0.65759367654248 0.13540213782666 0.67548272980595 39.098 > 1 26 K 0.65759367654248 0.63540213782666 0.67548272980595 39.098 > 1 27 K 0.65759367654248 0.11459786217334 0.17548272980595 39.098 > 2 28 K 0.65759367654248 0.61459786217334 0.17548272980595 39.098 > 2 29 K 0.65759367654248 0.36459786217334 0.32451727019405 39.098 > 3 30 K 0.65759367654248 0.86459786217334 0.32451727019405 39.098 > 3 31 K 0.65759367654248 0.38540213782666 0.82451727019405 39.098 > 4 32 K 0.65759367654248 0.88540213782666 0.82451727019405 39.098 > 4 33 K 0.50000000000000 0.07573513328206 0.86128309528407 39.098 > 5 34 K 0.50000000000000 0.57573513328206 0.86128309528407 39.098 > 5 35 K 0.84240632345752 0.13540213782666 0.82451727019405 39.098 > 6 36 K 0.84240632345752 0.63540213782666 0.82451727019405 39.098 > 6 37 K 0.50000000000000 0.42426486671794 0.13871690471593 39.098 > 7 38 K 0.50000000000000 0.92426486671794 0.13871690471593 39.098 > 7 39 K 0.84240632345752 0.38540213782666 0.67548272980595 39.098 > 8 40 K 0.84240632345752 0.88540213782666 0.67548272980595 39.098 > 8 41 K 0.50000000000000 0.32573513328206 0.63871690471593 39.098 > 9 42 K 0.50000000000000 0.82573513328206 0.63871690471593 39.098 > 9 43 K 0.84240632345752 0.36459786217334 0.17548272980595 39.098 > 10 44 K 0.84240632345752 0.86459786217334 0.17548272980595 39.098 > 10 45 K 0.50000000000000 0.17426486671794 0.36128309528407 39.098 > 11 46 K 0.50000000000000 0.67426486671794 0.36128309528407 39.098 > 11 47 K 0.84240632345752 0.11459786217334 0.32451727019405 39.098 > 12 48 K 0.84240632345752 0.61459786217334 0.32451727019405 39.098 > 12 *49 In 0.26065893486543 0.25000000000000 0.50000000000000 114.818 > 13 50 In 0.26065893486543 0.75000000000000 0.50000000000000 114.818 > 13 51 In 0.23934106513457 0.25000000000000 0.00000000000000 114.818 > 14 52 In 0.23934106513457 0.75000000000000 0.00000000000000 114.818 > 14 53 In 0.26065893486543 0.00000000000000 0.00000000000000 114.818 > 15 54 In 0.26065893486543 0.50000000000000 0.00000000000000 114.818 > 15 *55 In 0.08336260574061 0.00000000000000 0.00000000000000 114.818 > 16 56 In 0.08336260574061 0.50000000000000 0.00000000000000 114.818 > 16 57 In 0.23934106513457 0.00000000000000 0.50000000000000 114.818 > 17 58 In 0.23934106513457 0.50000000000000 0.50000000000000 114.818 > 17 59 In 0.41663739425939 0.25000000000000 0.00000000000000 114.818 > 18 60 In 0.41663739425939 0.75000000000000 0.00000000000000 114.818 > 18 61 In 0.08336260574061 0.25000000000000 0.50000000000000 114.818 > 19 62 In 0.08336260574061 0.75000000000000 0.50000000000000 114.818 > 19 63 In 0.41663739425939 0.00000000000000 0.50000000000000 114.818 > 20 64 In 0.41663739425939 0.50000000000000 0.50000000000000 114.818 > 20 65 In 0.76065893486543 0.00000000000000 0.50000000000000 114.818 > 13 66 In 0.76065893486543 0.50000000000000 0.50000000000000 114.818 > 13 67 In 0.73934106513457 0.00000000000000 0.00000000000000 114.818 > 14 68 In 0.73934106513457 0.50000000000000 0.00000000000000 114.818 > 14 69 In 0.76065893486543 0.25000000000000 0.00000000000000 114.818 > 15 70 In 0.76065893486543 0.75000000000000 0.00000000000000 114.818 > 15 71 In 0.58336260574061 0.25000000000000 0.00000000000000 114.818 > 16 72 In 0.58336260574061 0.75000000000000 0.00000000000000 114.818 > 16 73 In 0.73934106513457 0.25000000000000 0.50000000000000 114.818 > 17 74 In 0.73934106513457 0.75000000000000 0.50000000000000 114.818 > 17 75 In 0.91663739425939 0.00000000000000 0.00000000000000 114.818 > 18 76 In 0.91663739425939 0.50000000000000 0.00000000000000 114.818 > 18 77 In 0.58336260574061 0.00000000000000 0.50000000000000 114.818 > 19 78 In 0.58336260574061 0.50000000000000 0.50000000000000 114.818 > 19 79 In 0.91663739425939 0.25000000000000 0.50000000000000 114.818 > 20 80 In 0.91663739425939 0.75000000000000 0.50000000000000 114.818 > 20 *81 As 0.17378869686994 0.11302637413809 0.09811416137585 74.922 > 21 82 As 0.17378869686994 0.61302637413809 0.09811416137585 74.922 > 21 *83 As 0.00000000000000 0.33071825607179 0.61956587989742 74.922 > 22 84 As 0.00000000000000 0.83071825607179 0.61956587989742 74.922 > 22 85 As 0.32621130313006 0.36302637413809 0.09811416137585 74.922 > 23 86 As 0.32621130313006 0.86302637413809 0.09811416137585 74.922 > 23 87 As 0.17378869686994 0.38697362586191 0.90188583862415 74.922 > 24 88 As 0.17378869686994 0.88697362586191 0.90188583862415 74.922 > 24 89 As 0.32621130313006 0.13697362586191 0.90188583862415 74.922 > 25 90 As 0.32621130313006 0.63697362586191 0.90188583862415 74.922 > 25 91 As 0.32621130313006 0.38697362586191 0.59811416137585 74.922 > 26 92 As 0.32621130313006 0.88697362586191 0.59811416137585 74.922 > 26 93 As 0.17378869686994 0.36302637413809 0.40188583862415 74.922 > 27 94 As 0.17378869686994 0.86302637413809 0.40188583862415 74.922 > 27 95 As 0.00000000000000 0.08071825607179 0.88043412010258 74.922 > 28 96 As 0.00000000000000 0.58071825607179 0.88043412010258 74.922 > 28 97 As 0.17378869686994 0.13697362586191 0.59811416137585 74.922 > 29 98 As 0.17378869686994 0.63697362586191 0.59811416137585 74.922 > 29 99 As 0.00000000000000 0.41928174392821 0.11956587989742 74.922 > 30 100 As 0.00000000000000 0.91928174392821 0.11956587989742 74.922 > 30 101 As 0.00000000000000 0.16928174392821 0.38043412010258 74.922 > 31 102 As 0.00000000000000 0.66928174392821 0.38043412010258 74.922 > 31 103 As 0.32621130313006 0.11302637413809 0.40188583862415 74.922 > 32 104 As 0.32621130313006 0.61302637413809 0.40188583862415 74.922 > 32 105 As 0.67378869686994 0.36302637413809 0.09811416137585 74.922 > 21 106 As 0.67378869686994 0.86302637413809 0.09811416137585 74.922 > 21 107 As 0.50000000000000 0.08071825607179 0.61956587989742 74.922 > 22 108 As 0.50000000000000 0.58071825607179 0.61956587989742 74.922 > 22 109 As 0.82621130313006 0.11302637413809 0.09811416137585 74.922 > 23 110 As 0.82621130313006 0.61302637413809 0.09811416137585 74.922 > 23 111 As 0.67378869686994 0.13697362586191 0.90188583862415 74.922 > 24 112 As 0.67378869686994 0.63697362586191 0.90188583862415 74.922 > 24 113 As 0.82621130313006 0.38697362586191 0.90188583862415 74.922 > 25 114 As 0.82621130313006 0.88697362586191 0.90188583862415 74.922 > 25 115 As 0.82621130313006 0.13697362586191 0.59811416137585 74.922 > 26 116 As 0.82621130313006 0.63697362586191 0.59811416137585 74.922 > 26 117 As 0.67378869686994 0.11302637413809 0.40188583862415 74.922 > 27 118 As 0.67378869686994 0.61302637413809 0.40188583862415 74.922 > 27 119 As 0.50000000000000 0.33071825607179 0.88043412010258 74.922 > 28 120 As 0.50000000000000 0.83071825607179 0.88043412010258 74.922 > 28 121 As 0.67378869686994 0.38697362586191 0.59811416137585 74.922 > 29 122 As 0.67378869686994 0.88697362586191 0.59811416137585 74.922 > 29 123 As 0.50000000000000 0.16928174392821 0.11956587989742 74.922 > 30 124 As 0.50000000000000 0.66928174392821 0.11956587989742 74.922 > 30 125 As 0.50000000000000 0.41928174392821 0.38043412010258 74.922 > 31 126 As 0.50000000000000 0.91928174392821 0.38043412010258 74.922 > 31 127 As 0.82621130313006 0.36302637413809 0.40188583862415 74.922 > 32 128 As 0.82621130313006 0.86302637413809 0.40188583862415 74.922 > 32 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.1552692 0.0000000 0.0000000 0.0000000 11.5917549 0.0000000 0.0000000 0.0000000 7.9479755 -------------------------- Born effective charges -------------------------- 1 K 1.0167264 -0.0228261 -0.0396780 0.2854331 1.1917059 0.1618562 -0.0405257 0.0985204 1.4339382 2 K 1.0167264 0.0228261 -0.0396780 -0.2854331 1.1917059 -0.1618562 -0.0405257 -0.0985204 1.4339382 3 K 1.0167264 0.0228261 0.0396780 -0.2854331 1.1917059 0.1618562 0.0405257 0.0985204 1.4339382 4 K 1.0167264 -0.0228261 0.0396780 0.2854331 1.1917059 -0.1618562 0.0405257 -0.0985204 1.4339382 5 K 1.2019094 0.0000000 0.0000000 0.0000000 1.1132053 0.3422247 0.0000000 0.1020368 1.2828547 6 K 1.0167264 0.0228261 -0.0396780 -0.2854331 1.1917059 -0.1618562 -0.0405257 -0.0985204 1.4339382 7 K 1.2019094 0.0000000 0.0000000 0.0000000 1.1132053 0.3422247 0.0000000 0.1020368 1.2828547 8 K 1.0167264 0.0228261 0.0396780 -0.2854331 1.1917059 0.1618562 0.0405257 0.0985204 1.4339382 9 K 1.2019094 0.0000000 0.0000000 0.0000000 1.1132053 -0.3422247 0.0000000 -0.1020368 1.2828547 10 K 1.0167264 -0.0228261 0.0396780 0.2854331 1.1917059 -0.1618562 0.0405257 -0.0985204 1.4339382 11 K 1.2019094 0.0000000 0.0000000 0.0000000 1.1132053 -0.3422247 0.0000000 -0.1020368 1.2828547 12 K 1.0167264 -0.0228261 -0.0396780 0.2854331 1.1917059 0.1618562 -0.0405257 0.0985204 1.4339382 13 In 1.8344632 0.0000000 0.0000000 0.0000000 3.3290866 0.9983879 0.0000000 0.0805392 0.5859736 14 In 1.8344632 0.0000000 0.0000000 0.0000000 3.3290866 -0.9983879 0.0000000 -0.0805392 0.5859736 15 In 1.8344632 0.0000000 0.0000000 0.0000000 3.3290866 -0.9983879 0.0000000 -0.0805392 0.5859736 16 In 3.9791094 0.0000000 0.0000000 0.0000000 1.2263498 1.0207346 0.0000000 -0.1893308 1.0341069 17 In 1.8344632 0.0000000 0.0000000 0.0000000 3.3290866 0.9983879 0.0000000 0.0805392 0.5859736 18 In 3.9791094 0.0000000 0.0000000 0.0000000 1.2263498 1.0207346 0.0000000 -0.1893308 1.0341069 19 In 3.9791094 0.0000000 0.0000000 0.0000000 1.2263498 -1.0207346 0.0000000 0.1893308 1.0341069 20 In 3.9791094 0.0000000 0.0000000 0.0000000 1.2263498 -1.0207346 0.0000000 0.1893308 1.0341069 21 As -2.7521919 -0.3072265 0.2897845 -0.3608680 -3.1948769 -0.1822617 0.1360131 -0.2154427 -1.7574872 22 As -3.5445512 0.0000000 0.0000000 0.0000000 -1.6622997 -0.2473993 0.0000000 -0.6194060 -2.2558372 23 As -2.7521919 0.3072265 -0.2897845 0.3608680 -3.1948769 -0.1822617 -0.1360131 -0.2154427 -1.7574872 24 As -2.7521919 0.3072265 -0.2897845 0.3608680 -3.1948769 -0.1822617 -0.1360131 -0.2154427 -1.7574872 25 As -2.7521919 -0.3072265 0.2897845 -0.3608680 -3.1948769 -0.1822617 0.1360131 -0.2154427 -1.7574872 26 As -2.7521919 -0.3072265 -0.2897845 -0.3608680 -3.1948769 0.1822617 -0.1360131 0.2154427 -1.7574872 27 As -2.7521919 -0.3072265 -0.2897845 -0.3608680 -3.1948769 0.1822617 -0.1360131 0.2154427 -1.7574872 28 As -3.5445512 0.0000000 0.0000000 0.0000000 -1.6622997 0.2473993 0.0000000 0.6194060 -2.2558372 29 As -2.7521919 0.3072265 0.2897845 0.3608680 -3.1948769 0.1822617 0.1360131 0.2154427 -1.7574872 30 As -3.5445512 0.0000000 0.0000000 0.0000000 -1.6622997 0.2473993 0.0000000 0.6194060 -2.2558372 31 As -3.5445512 0.0000000 0.0000000 0.0000000 -1.6622997 -0.2473993 0.0000000 -0.6194060 -2.2558372 32 As -2.7521919 0.3072265 0.2897845 0.3608680 -3.1948769 0.1822617 0.1360131 0.2154427 -1.7574872 ---------------------------------------------------------------------------- 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: 21696/21696 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2472 Number of blocks in projector: 2472 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: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 240 eigenvectors found. (2) Block: 500 / 560 (2) 238 eigenvectors found. (2) Block: 560 / 560 (2) 51 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 548 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: 464 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 464 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: - (2472, 2434), data: False |-- (328, 322), data: True |-- (328, 322), data: True |-- (328, 322), data: True |-- (464, 460), data: True |-- (464, 460), data: True |-- (560, 548), data: False |-- (560, 548), data: False |-- (560, 19), data: (560, 31) @ (31, 19) |-- (60, 51), data: True |-- (250, 238), data: True |-- (250, 240), data: True ----- Solver_atoms: 1 -- 128 / 128 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 480 - Time: 0.877 Solver_block: 200 / 480 - Time: 0.793 Solver_block: 300 / 480 - Time: 0.801 Solver_block: 400 / 480 - Time: 0.796 Solver_block: 480 / 480 - Time: 0.664 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 4.027 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 384/384 Permutation basis: 21696/21696 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2472 Number of blocks in projector: 2472 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: 560 Use submatrix version of eigh solver. (1) Block: 560 / 560 (2) Block: 250 / 560 (2) 240 eigenvectors found. (2) Block: 500 / 560 (2) 238 eigenvectors found. (2) Block: 560 / 560 (2) 51 eigenvectors found. (2) Complementary block size: 31 (2) Compute compressed projector. (2) Use standard solver. (2) 19 eigenvectors found. (1) 548 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: 464 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 464 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: - (2472, 2434), data: False |-- (328, 322), data: True |-- (328, 322), data: True |-- (328, 322), data: True |-- (464, 460), data: True |-- (464, 460), data: True |-- (560, 548), data: False |-- (560, 548), data: False |-- (560, 19), data: (560, 31) @ (31, 19) |-- (60, 51), data: True |-- (250, 238), data: True |-- (250, 240), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) 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 20:06:01]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:06:02]------------------------- 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 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.874392650000001 -3.385749235000000 0.000000000000000 b 9.874392650000001 3.385749235000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.811999920000000 Atomic positions (fractional): 1 K 0.38678940088916 0.92839795219580 0.67548272980595 39.098 2 K 0.42839795219580 0.88678940088916 0.17548272980595 39.098 3 K 0.92839795219580 0.38678940088916 0.32451727019405 39.098 4 K 0.88678940088916 0.42839795219580 0.82451727019405 39.098 5 K 0.34852973343588 0.65147026656412 0.86128309528407 39.098 6 K 0.57160204780420 0.11321059911084 0.82451727019405 39.098 7 K 0.65147026656412 0.34852973343588 0.13871690471593 39.098 8 K 0.07160204780420 0.61321059911084 0.67548272980595 39.098 9 K 0.84852973343588 0.15147026656412 0.63871690471593 39.098 10 K 0.11321059911084 0.57160204780420 0.17548272980595 39.098 11 K 0.15147026656412 0.84852973343588 0.36128309528407 39.098 12 K 0.61321059911084 0.07160204780420 0.32451727019405 39.098 13 In 0.76065893486543 0.76065893486543 0.50000000000000 114.818 14 In 0.73934106513457 0.73934106513457 0.00000000000000 114.818 15 In 0.26065893486543 0.26065893486543 0.00000000000000 114.818 16 In 0.08336260574061 0.08336260574061 0.00000000000000 114.818 17 In 0.23934106513457 0.23934106513457 0.50000000000000 114.818 18 In 0.91663739425939 0.91663739425939 0.00000000000000 114.818 19 In 0.58336260574061 0.58336260574061 0.50000000000000 114.818 20 In 0.41663739425939 0.41663739425939 0.50000000000000 114.818 21 As 0.94773594859376 0.39984144514612 0.09811416137585 74.922 22 As 0.33856348785642 0.66143651214358 0.61956587989742 74.922 23 As 0.60015855485388 0.05226405140624 0.09811416137585 74.922 24 As 0.39984144514612 0.94773594859376 0.90188583862415 74.922 25 As 0.05226405140624 0.60015855485388 0.90188583862415 74.922 26 As 0.55226405140624 0.10015855485388 0.59811416137585 74.922 27 As 0.44773594859376 0.89984144514612 0.40188583862415 74.922 28 As 0.83856348785642 0.16143651214357 0.88043412010258 74.922 29 As 0.89984144514612 0.44773594859376 0.59811416137585 74.922 30 As 0.16143651214358 0.83856348785642 0.11956587989742 74.922 31 As 0.66143651214358 0.33856348785642 0.38043412010258 74.922 32 As 0.10015855485387 0.55226405140624 0.40188583862415 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.748785300000002 0.000000000000000 0.000000000000000 b 0.000000000000000 13.542996940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.811999920000000 Atomic positions (fractional): 1 K 0.15759367654248 0.38540213782666 0.67548272980595 39.098 > 1 2 K 0.15759367654248 0.88540213782666 0.67548272980595 39.098 > 1 3 K 0.15759367654248 0.36459786217334 0.17548272980595 39.098 > 3 4 K 0.15759367654248 0.86459786217334 0.17548272980595 39.098 > 3 5 K 0.15759367654248 0.11459786217334 0.32451727019405 39.098 > 5 6 K 0.15759367654248 0.61459786217334 0.32451727019405 39.098 > 5 7 K 0.15759367654248 0.13540213782666 0.82451727019405 39.098 > 7 8 K 0.15759367654248 0.63540213782666 0.82451727019405 39.098 > 7 9 K 0.00000000000000 0.32573513328206 0.86128309528407 39.098 > 9 10 K 0.00000000000000 0.82573513328206 0.86128309528407 39.098 > 9 11 K 0.34240632345752 0.38540213782666 0.82451727019405 39.098 > 11 12 K 0.34240632345752 0.88540213782666 0.82451727019405 39.098 > 11 13 K 0.00000000000000 0.17426486671794 0.13871690471593 39.098 > 13 14 K 0.00000000000000 0.67426486671794 0.13871690471593 39.098 > 13 15 K 0.34240632345752 0.13540213782666 0.67548272980595 39.098 > 15 16 K 0.34240632345752 0.63540213782666 0.67548272980595 39.098 > 15 17 K 0.00000000000000 0.07573513328206 0.63871690471593 39.098 > 17 18 K 0.00000000000000 0.57573513328206 0.63871690471593 39.098 > 17 19 K 0.34240632345752 0.11459786217334 0.17548272980595 39.098 > 19 20 K 0.34240632345752 0.61459786217334 0.17548272980595 39.098 > 19 21 K 0.00000000000000 0.42426486671794 0.36128309528407 39.098 > 21 22 K 0.00000000000000 0.92426486671794 0.36128309528407 39.098 > 21 23 K 0.34240632345752 0.36459786217334 0.32451727019405 39.098 > 23 24 K 0.34240632345752 0.86459786217334 0.32451727019405 39.098 > 23 25 K 0.65759367654248 0.13540213782666 0.67548272980595 39.098 > 1 26 K 0.65759367654248 0.63540213782666 0.67548272980595 39.098 > 1 27 K 0.65759367654248 0.11459786217334 0.17548272980595 39.098 > 3 28 K 0.65759367654248 0.61459786217334 0.17548272980595 39.098 > 3 29 K 0.65759367654248 0.36459786217334 0.32451727019405 39.098 > 5 30 K 0.65759367654248 0.86459786217334 0.32451727019405 39.098 > 5 31 K 0.65759367654248 0.38540213782666 0.82451727019405 39.098 > 7 32 K 0.65759367654248 0.88540213782666 0.82451727019405 39.098 > 7 33 K 0.50000000000000 0.07573513328206 0.86128309528407 39.098 > 9 34 K 0.50000000000000 0.57573513328206 0.86128309528407 39.098 > 9 35 K 0.84240632345752 0.13540213782666 0.82451727019405 39.098 > 11 36 K 0.84240632345752 0.63540213782666 0.82451727019405 39.098 > 11 37 K 0.50000000000000 0.42426486671794 0.13871690471593 39.098 > 13 38 K 0.50000000000000 0.92426486671794 0.13871690471593 39.098 > 13 39 K 0.84240632345752 0.38540213782666 0.67548272980595 39.098 > 15 40 K 0.84240632345752 0.88540213782666 0.67548272980595 39.098 > 15 41 K 0.50000000000000 0.32573513328206 0.63871690471593 39.098 > 17 42 K 0.50000000000000 0.82573513328206 0.63871690471593 39.098 > 17 43 K 0.84240632345752 0.36459786217334 0.17548272980595 39.098 > 19 44 K 0.84240632345752 0.86459786217334 0.17548272980595 39.098 > 19 45 K 0.50000000000000 0.17426486671794 0.36128309528407 39.098 > 21 46 K 0.50000000000000 0.67426486671794 0.36128309528407 39.098 > 21 47 K 0.84240632345752 0.11459786217334 0.32451727019405 39.098 > 23 48 K 0.84240632345752 0.61459786217334 0.32451727019405 39.098 > 23 49 In 0.26065893486543 0.25000000000000 0.50000000000000 114.818 > 49 50 In 0.26065893486543 0.75000000000000 0.50000000000000 114.818 > 49 51 In 0.23934106513457 0.25000000000000 0.00000000000000 114.818 > 51 52 In 0.23934106513457 0.75000000000000 0.00000000000000 114.818 > 51 53 In 0.26065893486543 0.00000000000000 0.00000000000000 114.818 > 53 54 In 0.26065893486543 0.50000000000000 0.00000000000000 114.818 > 53 55 In 0.08336260574061 0.00000000000000 0.00000000000000 114.818 > 55 56 In 0.08336260574061 0.50000000000000 0.00000000000000 114.818 > 55 57 In 0.23934106513457 0.00000000000000 0.50000000000000 114.818 > 57 58 In 0.23934106513457 0.50000000000000 0.50000000000000 114.818 > 57 59 In 0.41663739425939 0.25000000000000 0.00000000000000 114.818 > 59 60 In 0.41663739425939 0.75000000000000 0.00000000000000 114.818 > 59 61 In 0.08336260574061 0.25000000000000 0.50000000000000 114.818 > 61 62 In 0.08336260574061 0.75000000000000 0.50000000000000 114.818 > 61 63 In 0.41663739425939 0.00000000000000 0.50000000000000 114.818 > 63 64 In 0.41663739425939 0.50000000000000 0.50000000000000 114.818 > 63 65 In 0.76065893486543 0.00000000000000 0.50000000000000 114.818 > 49 66 In 0.76065893486543 0.50000000000000 0.50000000000000 114.818 > 49 67 In 0.73934106513457 0.00000000000000 0.00000000000000 114.818 > 51 68 In 0.73934106513457 0.50000000000000 0.00000000000000 114.818 > 51 69 In 0.76065893486543 0.25000000000000 0.00000000000000 114.818 > 53 70 In 0.76065893486543 0.75000000000000 0.00000000000000 114.818 > 53 71 In 0.58336260574061 0.25000000000000 0.00000000000000 114.818 > 55 72 In 0.58336260574061 0.75000000000000 0.00000000000000 114.818 > 55 73 In 0.73934106513457 0.25000000000000 0.50000000000000 114.818 > 57 74 In 0.73934106513457 0.75000000000000 0.50000000000000 114.818 > 57 75 In 0.91663739425939 0.00000000000000 0.00000000000000 114.818 > 59 76 In 0.91663739425939 0.50000000000000 0.00000000000000 114.818 > 59 77 In 0.58336260574061 0.00000000000000 0.50000000000000 114.818 > 61 78 In 0.58336260574061 0.50000000000000 0.50000000000000 114.818 > 61 79 In 0.91663739425939 0.25000000000000 0.50000000000000 114.818 > 63 80 In 0.91663739425939 0.75000000000000 0.50000000000000 114.818 > 63 81 As 0.17378869686994 0.11302637413809 0.09811416137585 74.922 > 81 82 As 0.17378869686994 0.61302637413809 0.09811416137585 74.922 > 81 83 As 0.00000000000000 0.33071825607179 0.61956587989742 74.922 > 83 84 As 0.00000000000000 0.83071825607179 0.61956587989742 74.922 > 83 85 As 0.32621130313006 0.36302637413809 0.09811416137585 74.922 > 85 86 As 0.32621130313006 0.86302637413809 0.09811416137585 74.922 > 85 87 As 0.17378869686994 0.38697362586191 0.90188583862415 74.922 > 87 88 As 0.17378869686994 0.88697362586191 0.90188583862415 74.922 > 87 89 As 0.32621130313006 0.13697362586191 0.90188583862415 74.922 > 89 90 As 0.32621130313006 0.63697362586191 0.90188583862415 74.922 > 89 91 As 0.32621130313006 0.38697362586191 0.59811416137585 74.922 > 91 92 As 0.32621130313006 0.88697362586191 0.59811416137585 74.922 > 91 93 As 0.17378869686994 0.36302637413809 0.40188583862415 74.922 > 93 94 As 0.17378869686994 0.86302637413809 0.40188583862415 74.922 > 93 95 As 0.00000000000000 0.08071825607179 0.88043412010258 74.922 > 95 96 As 0.00000000000000 0.58071825607179 0.88043412010258 74.922 > 95 97 As 0.17378869686994 0.13697362586191 0.59811416137585 74.922 > 97 98 As 0.17378869686994 0.63697362586191 0.59811416137585 74.922 > 97 99 As 0.00000000000000 0.41928174392821 0.11956587989742 74.922 > 99 100 As 0.00000000000000 0.91928174392821 0.11956587989742 74.922 > 99 101 As 0.00000000000000 0.16928174392821 0.38043412010258 74.922 > 101 102 As 0.00000000000000 0.66928174392821 0.38043412010258 74.922 > 101 103 As 0.32621130313006 0.11302637413809 0.40188583862415 74.922 > 103 104 As 0.32621130313006 0.61302637413809 0.40188583862415 74.922 > 103 105 As 0.67378869686994 0.36302637413809 0.09811416137585 74.922 > 81 106 As 0.67378869686994 0.86302637413809 0.09811416137585 74.922 > 81 107 As 0.50000000000000 0.08071825607179 0.61956587989742 74.922 > 83 108 As 0.50000000000000 0.58071825607179 0.61956587989742 74.922 > 83 109 As 0.82621130313006 0.11302637413809 0.09811416137585 74.922 > 85 110 As 0.82621130313006 0.61302637413809 0.09811416137585 74.922 > 85 111 As 0.67378869686994 0.13697362586191 0.90188583862415 74.922 > 87 112 As 0.67378869686994 0.63697362586191 0.90188583862415 74.922 > 87 113 As 0.82621130313006 0.38697362586191 0.90188583862415 74.922 > 89 114 As 0.82621130313006 0.88697362586191 0.90188583862415 74.922 > 89 115 As 0.82621130313006 0.13697362586191 0.59811416137585 74.922 > 91 116 As 0.82621130313006 0.63697362586191 0.59811416137585 74.922 > 91 117 As 0.67378869686994 0.11302637413809 0.40188583862415 74.922 > 93 118 As 0.67378869686994 0.61302637413809 0.40188583862415 74.922 > 93 119 As 0.50000000000000 0.33071825607179 0.88043412010258 74.922 > 95 120 As 0.50000000000000 0.83071825607179 0.88043412010258 74.922 > 95 121 As 0.67378869686994 0.38697362586191 0.59811416137585 74.922 > 97 122 As 0.67378869686994 0.88697362586191 0.59811416137585 74.922 > 97 123 As 0.50000000000000 0.16928174392821 0.11956587989742 74.922 > 99 124 As 0.50000000000000 0.66928174392821 0.11956587989742 74.922 > 99 125 As 0.50000000000000 0.41928174392821 0.38043412010258 74.922 > 101 126 As 0.50000000000000 0.91928174392821 0.38043412010258 74.922 > 101 127 As 0.82621130313006 0.36302637413809 0.40188583862415 74.922 > 103 128 As 0.82621130313006 0.86302637413809 0.40188583862415 74.922 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 11.1552692 0.0000000 0.0000000 0.0000000 11.5917549 0.0000000 0.0000000 0.0000000 7.9479755 -------------------------- Born effective charges -------------------------- 1 K 1.0167264 -0.0228261 -0.0396780 0.2854331 1.1917059 0.1618562 -0.0405257 0.0985204 1.4339382 2 K 1.0167264 0.0228261 -0.0396780 -0.2854331 1.1917059 -0.1618562 -0.0405257 -0.0985204 1.4339382 3 K 1.0167264 0.0228261 0.0396780 -0.2854331 1.1917059 0.1618562 0.0405257 0.0985204 1.4339382 4 K 1.0167264 -0.0228261 0.0396780 0.2854331 1.1917059 -0.1618562 0.0405257 -0.0985204 1.4339382 5 K 1.2019094 0.0000000 0.0000000 0.0000000 1.1132053 0.3422247 0.0000000 0.1020368 1.2828547 6 K 1.0167264 0.0228261 -0.0396780 -0.2854331 1.1917059 -0.1618562 -0.0405257 -0.0985204 1.4339382 7 K 1.2019094 0.0000000 0.0000000 0.0000000 1.1132053 0.3422247 0.0000000 0.1020368 1.2828547 8 K 1.0167264 0.0228261 0.0396780 -0.2854331 1.1917059 0.1618562 0.0405257 0.0985204 1.4339382 9 K 1.2019094 0.0000000 0.0000000 0.0000000 1.1132053 -0.3422247 0.0000000 -0.1020368 1.2828547 10 K 1.0167264 -0.0228261 0.0396780 0.2854331 1.1917059 -0.1618562 0.0405257 -0.0985204 1.4339382 11 K 1.2019094 0.0000000 0.0000000 0.0000000 1.1132053 -0.3422247 0.0000000 -0.1020368 1.2828547 12 K 1.0167264 -0.0228261 -0.0396780 0.2854331 1.1917059 0.1618562 -0.0405257 0.0985204 1.4339382 13 In 1.8344632 0.0000000 0.0000000 0.0000000 3.3290866 0.9983879 0.0000000 0.0805392 0.5859736 14 In 1.8344632 0.0000000 0.0000000 0.0000000 3.3290866 -0.9983879 0.0000000 -0.0805392 0.5859736 15 In 1.8344632 0.0000000 0.0000000 0.0000000 3.3290866 -0.9983879 0.0000000 -0.0805392 0.5859736 16 In 3.9791094 0.0000000 0.0000000 0.0000000 1.2263498 1.0207346 0.0000000 -0.1893308 1.0341069 17 In 1.8344632 0.0000000 0.0000000 0.0000000 3.3290866 0.9983879 0.0000000 0.0805392 0.5859736 18 In 3.9791094 0.0000000 0.0000000 0.0000000 1.2263498 1.0207346 0.0000000 -0.1893308 1.0341069 19 In 3.9791094 0.0000000 0.0000000 0.0000000 1.2263498 -1.0207346 0.0000000 0.1893308 1.0341069 20 In 3.9791094 0.0000000 0.0000000 0.0000000 1.2263498 -1.0207346 0.0000000 0.1893308 1.0341069 21 As -2.7521919 -0.3072265 0.2897845 -0.3608680 -3.1948769 -0.1822617 0.1360131 -0.2154427 -1.7574872 22 As -3.5445512 0.0000000 0.0000000 0.0000000 -1.6622997 -0.2473993 0.0000000 -0.6194060 -2.2558372 23 As -2.7521919 0.3072265 -0.2897845 0.3608680 -3.1948769 -0.1822617 -0.1360131 -0.2154427 -1.7574872 24 As -2.7521919 0.3072265 -0.2897845 0.3608680 -3.1948769 -0.1822617 -0.1360131 -0.2154427 -1.7574872 25 As -2.7521919 -0.3072265 0.2897845 -0.3608680 -3.1948769 -0.1822617 0.1360131 -0.2154427 -1.7574872 26 As -2.7521919 -0.3072265 -0.2897845 -0.3608680 -3.1948769 0.1822617 -0.1360131 0.2154427 -1.7574872 27 As -2.7521919 -0.3072265 -0.2897845 -0.3608680 -3.1948769 0.1822617 -0.1360131 0.2154427 -1.7574872 28 As -3.5445512 0.0000000 0.0000000 0.0000000 -1.6622997 0.2473993 0.0000000 0.6194060 -2.2558372 29 As -2.7521919 0.3072265 0.2897845 0.3608680 -3.1948769 0.1822617 0.1360131 0.2154427 -1.7574872 30 As -3.5445512 0.0000000 0.0000000 0.0000000 -1.6622997 0.2473993 0.0000000 0.6194060 -2.2558372 31 As -3.5445512 0.0000000 0.0000000 0.0000000 -1.6622997 -0.2473993 0.0000000 -0.6194060 -2.2558372 32 As -2.7521919 0.3072265 0.2897845 0.3608680 -3.1948769 0.1822617 0.1360131 0.2154427 -1.7574872 ---------------------------------------------------------------------------- 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[ 9, 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[ 55, 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[ 83, 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: -0.00000000 (yxy) -0.00000000 (yxy) -0.00000000 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xy) -0.00000000 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:06:33]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:06:33]------------------------- 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 1] Primitive matrix: [0.5 0.5 0. ] [-0.5 0.5 0. ] [0. 0. 1.] Spacegroup: Cmce (64) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.874392650000001 -3.385749235000000 0.000000000000000 b 9.874392650000001 3.385749235000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.811999920000000 Atomic positions (fractional): 1 K 0.38678940088916 0.92839795219580 0.67548272980595 39.098 2 K 0.42839795219580 0.88678940088916 0.17548272980595 39.098 3 K 0.92839795219580 0.38678940088916 0.32451727019405 39.098 4 K 0.88678940088916 0.42839795219580 0.82451727019405 39.098 5 K 0.34852973343588 0.65147026656412 0.86128309528407 39.098 6 K 0.57160204780420 0.11321059911084 0.82451727019405 39.098 7 K 0.65147026656412 0.34852973343588 0.13871690471593 39.098 8 K 0.07160204780420 0.61321059911084 0.67548272980595 39.098 9 K 0.84852973343588 0.15147026656412 0.63871690471593 39.098 10 K 0.11321059911084 0.57160204780420 0.17548272980595 39.098 11 K 0.15147026656412 0.84852973343588 0.36128309528407 39.098 12 K 0.61321059911084 0.07160204780420 0.32451727019405 39.098 13 In 0.76065893486543 0.76065893486543 0.50000000000000 114.818 14 In 0.73934106513457 0.73934106513457 0.00000000000000 114.818 15 In 0.26065893486543 0.26065893486543 0.00000000000000 114.818 16 In 0.08336260574061 0.08336260574061 0.00000000000000 114.818 17 In 0.23934106513457 0.23934106513457 0.50000000000000 114.818 18 In 0.91663739425939 0.91663739425939 0.00000000000000 114.818 19 In 0.58336260574061 0.58336260574061 0.50000000000000 114.818 20 In 0.41663739425939 0.41663739425939 0.50000000000000 114.818 21 As 0.94773594859376 0.39984144514612 0.09811416137585 74.922 22 As 0.33856348785642 0.66143651214358 0.61956587989742 74.922 23 As 0.60015855485388 0.05226405140624 0.09811416137585 74.922 24 As 0.39984144514612 0.94773594859376 0.90188583862415 74.922 25 As 0.05226405140624 0.60015855485388 0.90188583862415 74.922 26 As 0.55226405140624 0.10015855485388 0.59811416137585 74.922 27 As 0.44773594859376 0.89984144514612 0.40188583862415 74.922 28 As 0.83856348785642 0.16143651214357 0.88043412010258 74.922 29 As 0.89984144514612 0.44773594859376 0.59811416137585 74.922 30 As 0.16143651214358 0.83856348785642 0.11956587989742 74.922 31 As 0.66143651214358 0.33856348785642 0.38043412010258 74.922 32 As 0.10015855485387 0.55226405140624 0.40188583862415 74.922 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.748785300000002 0.000000000000000 0.000000000000000 b 0.000000000000000 13.542996940000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.811999920000000 Atomic positions (fractional): 1 K 0.15759367654248 0.38540213782666 0.67548272980595 39.098 > 1 2 K 0.15759367654248 0.88540213782666 0.67548272980595 39.098 > 1 3 K 0.15759367654248 0.36459786217334 0.17548272980595 39.098 > 3 4 K 0.15759367654248 0.86459786217334 0.17548272980595 39.098 > 3 5 K 0.15759367654248 0.11459786217334 0.32451727019405 39.098 > 5 6 K 0.15759367654248 0.61459786217334 0.32451727019405 39.098 > 5 7 K 0.15759367654248 0.13540213782666 0.82451727019405 39.098 > 7 8 K 0.15759367654248 0.63540213782666 0.82451727019405 39.098 > 7 9 K 0.00000000000000 0.32573513328206 0.86128309528407 39.098 > 9 10 K 0.00000000000000 0.82573513328206 0.86128309528407 39.098 > 9 11 K 0.34240632345752 0.38540213782666 0.82451727019405 39.098 > 11 12 K 0.34240632345752 0.88540213782666 0.82451727019405 39.098 > 11 13 K 0.00000000000000 0.17426486671794 0.13871690471593 39.098 > 13 14 K 0.00000000000000 0.67426486671794 0.13871690471593 39.098 > 13 15 K 0.34240632345752 0.13540213782666 0.67548272980595 39.098 > 15 16 K 0.34240632345752 0.63540213782666 0.67548272980595 39.098 > 15 17 K 0.00000000000000 0.07573513328206 0.63871690471593 39.098 > 17 18 K 0.00000000000000 0.57573513328206 0.63871690471593 39.098 > 17 19 K 0.34240632345752 0.11459786217334 0.17548272980595 39.098 > 19 20 K 0.34240632345752 0.61459786217334 0.17548272980595 39.098 > 19 21 K 0.00000000000000 0.42426486671794 0.36128309528407 39.098 > 21 22 K 0.00000000000000 0.92426486671794 0.36128309528407 39.098 > 21 23 K 0.34240632345752 0.36459786217334 0.32451727019405 39.098 > 23 24 K 0.34240632345752 0.86459786217334 0.32451727019405 39.098 > 23 25 K 0.65759367654248 0.13540213782666 0.67548272980595 39.098 > 1 26 K 0.65759367654248 0.63540213782666 0.67548272980595 39.098 > 1 27 K 0.65759367654248 0.11459786217334 0.17548272980595 39.098 > 3 28 K 0.65759367654248 0.61459786217334 0.17548272980595 39.098 > 3 29 K 0.65759367654248 0.36459786217334 0.32451727019405 39.098 > 5 30 K 0.65759367654248 0.86459786217334 0.32451727019405 39.098 > 5 31 K 0.65759367654248 0.38540213782666 0.82451727019405 39.098 > 7 32 K 0.65759367654248 0.88540213782666 0.82451727019405 39.098 > 7 33 K 0.50000000000000 0.07573513328206 0.86128309528407 39.098 > 9 34 K 0.50000000000000 0.57573513328206 0.86128309528407 39.098 > 9 35 K 0.84240632345752 0.13540213782666 0.82451727019405 39.098 > 11 36 K 0.84240632345752 0.63540213782666 0.82451727019405 39.098 > 11 37 K 0.50000000000000 0.42426486671794 0.13871690471593 39.098 > 13 38 K 0.50000000000000 0.92426486671794 0.13871690471593 39.098 > 13 39 K 0.84240632345752 0.38540213782666 0.67548272980595 39.098 > 15 40 K 0.84240632345752 0.88540213782666 0.67548272980595 39.098 > 15 41 K 0.50000000000000 0.32573513328206 0.63871690471593 39.098 > 17 42 K 0.50000000000000 0.82573513328206 0.63871690471593 39.098 > 17 43 K 0.84240632345752 0.36459786217334 0.17548272980595 39.098 > 19 44 K 0.84240632345752 0.86459786217334 0.17548272980595 39.098 > 19 45 K 0.50000000000000 0.17426486671794 0.36128309528407 39.098 > 21 46 K 0.50000000000000 0.67426486671794 0.36128309528407 39.098 > 21 47 K 0.84240632345752 0.11459786217334 0.32451727019405 39.098 > 23 48 K 0.84240632345752 0.61459786217334 0.32451727019405 39.098 > 23 49 In 0.26065893486543 0.25000000000000 0.50000000000000 114.818 > 49 50 In 0.26065893486543 0.75000000000000 0.50000000000000 114.818 > 49 51 In 0.23934106513457 0.25000000000000 0.00000000000000 114.818 > 51 52 In 0.23934106513457 0.75000000000000 0.00000000000000 114.818 > 51 53 In 0.26065893486543 0.00000000000000 0.00000000000000 114.818 > 53 54 In 0.26065893486543 0.50000000000000 0.00000000000000 114.818 > 53 55 In 0.08336260574061 0.00000000000000 0.00000000000000 114.818 > 55 56 In 0.08336260574061 0.50000000000000 0.00000000000000 114.818 > 55 57 In 0.23934106513457 0.00000000000000 0.50000000000000 114.818 > 57 58 In 0.23934106513457 0.50000000000000 0.50000000000000 114.818 > 57 59 In 0.41663739425939 0.25000000000000 0.00000000000000 114.818 > 59 60 In 0.41663739425939 0.75000000000000 0.00000000000000 114.818 > 59 61 In 0.08336260574061 0.25000000000000 0.50000000000000 114.818 > 61 62 In 0.08336260574061 0.75000000000000 0.50000000000000 114.818 > 61 63 In 0.41663739425939 0.00000000000000 0.50000000000000 114.818 > 63 64 In 0.41663739425939 0.50000000000000 0.50000000000000 114.818 > 63 65 In 0.76065893486543 0.00000000000000 0.50000000000000 114.818 > 49 66 In 0.76065893486543 0.50000000000000 0.50000000000000 114.818 > 49 67 In 0.73934106513457 0.00000000000000 0.00000000000000 114.818 > 51 68 In 0.73934106513457 0.50000000000000 0.00000000000000 114.818 > 51 69 In 0.76065893486543 0.25000000000000 0.00000000000000 114.818 > 53 70 In 0.76065893486543 0.75000000000000 0.00000000000000 114.818 > 53 71 In 0.58336260574061 0.25000000000000 0.00000000000000 114.818 > 55 72 In 0.58336260574061 0.75000000000000 0.00000000000000 114.818 > 55 73 In 0.73934106513457 0.25000000000000 0.50000000000000 114.818 > 57 74 In 0.73934106513457 0.75000000000000 0.50000000000000 114.818 > 57 75 In 0.91663739425939 0.00000000000000 0.00000000000000 114.818 > 59 76 In 0.91663739425939 0.50000000000000 0.00000000000000 114.818 > 59 77 In 0.58336260574061 0.00000000000000 0.50000000000000 114.818 > 61 78 In 0.58336260574061 0.50000000000000 0.50000000000000 114.818 > 61 79 In 0.91663739425939 0.25000000000000 0.50000000000000 114.818 > 63 80 In 0.91663739425939 0.75000000000000 0.50000000000000 114.818 > 63 81 As 0.17378869686994 0.11302637413809 0.09811416137585 74.922 > 81 82 As 0.17378869686994 0.61302637413809 0.09811416137585 74.922 > 81 83 As 0.00000000000000 0.33071825607179 0.61956587989742 74.922 > 83 84 As 0.00000000000000 0.83071825607179 0.61956587989742 74.922 > 83 85 As 0.32621130313006 0.36302637413809 0.09811416137585 74.922 > 85 86 As 0.32621130313006 0.86302637413809 0.09811416137585 74.922 > 85 87 As 0.17378869686994 0.38697362586191 0.90188583862415 74.922 > 87 88 As 0.17378869686994 0.88697362586191 0.90188583862415 74.922 > 87 89 As 0.32621130313006 0.13697362586191 0.90188583862415 74.922 > 89 90 As 0.32621130313006 0.63697362586191 0.90188583862415 74.922 > 89 91 As 0.32621130313006 0.38697362586191 0.59811416137585 74.922 > 91 92 As 0.32621130313006 0.88697362586191 0.59811416137585 74.922 > 91 93 As 0.17378869686994 0.36302637413809 0.40188583862415 74.922 > 93 94 As 0.17378869686994 0.86302637413809 0.40188583862415 74.922 > 93 95 As 0.00000000000000 0.08071825607179 0.88043412010258 74.922 > 95 96 As 0.00000000000000 0.58071825607179 0.88043412010258 74.922 > 95 97 As 0.17378869686994 0.13697362586191 0.59811416137585 74.922 > 97 98 As 0.17378869686994 0.63697362586191 0.59811416137585 74.922 > 97 99 As 0.00000000000000 0.41928174392821 0.11956587989742 74.922 > 99 100 As 0.00000000000000 0.91928174392821 0.11956587989742 74.922 > 99 101 As 0.00000000000000 0.16928174392821 0.38043412010258 74.922 > 101 102 As 0.00000000000000 0.66928174392821 0.38043412010258 74.922 > 101 103 As 0.32621130313006 0.11302637413809 0.40188583862415 74.922 > 103 104 As 0.32621130313006 0.61302637413809 0.40188583862415 74.922 > 103 105 As 0.67378869686994 0.36302637413809 0.09811416137585 74.922 > 81 106 As 0.67378869686994 0.86302637413809 0.09811416137585 74.922 > 81 107 As 0.50000000000000 0.08071825607179 0.61956587989742 74.922 > 83 108 As 0.50000000000000 0.58071825607179 0.61956587989742 74.922 > 83 109 As 0.82621130313006 0.11302637413809 0.09811416137585 74.922 > 85 110 As 0.82621130313006 0.61302637413809 0.09811416137585 74.922 > 85 111 As 0.67378869686994 0.13697362586191 0.90188583862415 74.922 > 87 112 As 0.67378869686994 0.63697362586191 0.90188583862415 74.922 > 87 113 As 0.82621130313006 0.38697362586191 0.90188583862415 74.922 > 89 114 As 0.82621130313006 0.88697362586191 0.90188583862415 74.922 > 89 115 As 0.82621130313006 0.13697362586191 0.59811416137585 74.922 > 91 116 As 0.82621130313006 0.63697362586191 0.59811416137585 74.922 > 91 117 As 0.67378869686994 0.11302637413809 0.40188583862415 74.922 > 93 118 As 0.67378869686994 0.61302637413809 0.40188583862415 74.922 > 93 119 As 0.50000000000000 0.33071825607179 0.88043412010258 74.922 > 95 120 As 0.50000000000000 0.83071825607179 0.88043412010258 74.922 > 95 121 As 0.67378869686994 0.38697362586191 0.59811416137585 74.922 > 97 122 As 0.67378869686994 0.88697362586191 0.59811416137585 74.922 > 97 123 As 0.50000000000000 0.16928174392821 0.11956587989742 74.922 > 99 124 As 0.50000000000000 0.66928174392821 0.11956587989742 74.922 > 99 125 As 0.50000000000000 0.41928174392821 0.38043412010258 74.922 > 101 126 As 0.50000000000000 0.91928174392821 0.38043412010258 74.922 > 101 127 As 0.82621130313006 0.36302637413809 0.40188583862415 74.922 > 103 128 As 0.82621130313006 0.86302637413809 0.40188583862415 74.922 > 103 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 11.1552692 0.0000000 0.0000000 0.0000000 11.5917549 0.0000000 0.0000000 0.0000000 7.9479755 -------------------------- Born effective charges -------------------------- 1 K 1.0167264 -0.0228261 -0.0396780 0.2854331 1.1917059 0.1618562 -0.0405257 0.0985204 1.4339382 2 K 1.0167264 0.0228261 -0.0396780 -0.2854331 1.1917059 -0.1618562 -0.0405257 -0.0985204 1.4339382 3 K 1.0167264 0.0228261 0.0396780 -0.2854331 1.1917059 0.1618562 0.0405257 0.0985204 1.4339382 4 K 1.0167264 -0.0228261 0.0396780 0.2854331 1.1917059 -0.1618562 0.0405257 -0.0985204 1.4339382 5 K 1.2019094 0.0000000 0.0000000 0.0000000 1.1132053 0.3422247 0.0000000 0.1020368 1.2828547 6 K 1.0167264 0.0228261 -0.0396780 -0.2854331 1.1917059 -0.1618562 -0.0405257 -0.0985204 1.4339382 7 K 1.2019094 0.0000000 0.0000000 0.0000000 1.1132053 0.3422247 0.0000000 0.1020368 1.2828547 8 K 1.0167264 0.0228261 0.0396780 -0.2854331 1.1917059 0.1618562 0.0405257 0.0985204 1.4339382 9 K 1.2019094 0.0000000 0.0000000 0.0000000 1.1132053 -0.3422247 0.0000000 -0.1020368 1.2828547 10 K 1.0167264 -0.0228261 0.0396780 0.2854331 1.1917059 -0.1618562 0.0405257 -0.0985204 1.4339382 11 K 1.2019094 0.0000000 0.0000000 0.0000000 1.1132053 -0.3422247 0.0000000 -0.1020368 1.2828547 12 K 1.0167264 -0.0228261 -0.0396780 0.2854331 1.1917059 0.1618562 -0.0405257 0.0985204 1.4339382 13 In 1.8344632 0.0000000 0.0000000 0.0000000 3.3290866 0.9983879 0.0000000 0.0805392 0.5859736 14 In 1.8344632 0.0000000 0.0000000 0.0000000 3.3290866 -0.9983879 0.0000000 -0.0805392 0.5859736 15 In 1.8344632 0.0000000 0.0000000 0.0000000 3.3290866 -0.9983879 0.0000000 -0.0805392 0.5859736 16 In 3.9791094 0.0000000 0.0000000 0.0000000 1.2263498 1.0207346 0.0000000 -0.1893308 1.0341069 17 In 1.8344632 0.0000000 0.0000000 0.0000000 3.3290866 0.9983879 0.0000000 0.0805392 0.5859736 18 In 3.9791094 0.0000000 0.0000000 0.0000000 1.2263498 1.0207346 0.0000000 -0.1893308 1.0341069 19 In 3.9791094 0.0000000 0.0000000 0.0000000 1.2263498 -1.0207346 0.0000000 0.1893308 1.0341069 20 In 3.9791094 0.0000000 0.0000000 0.0000000 1.2263498 -1.0207346 0.0000000 0.1893308 1.0341069 21 As -2.7521919 -0.3072265 0.2897845 -0.3608680 -3.1948769 -0.1822617 0.1360131 -0.2154427 -1.7574872 22 As -3.5445512 0.0000000 0.0000000 0.0000000 -1.6622997 -0.2473993 0.0000000 -0.6194060 -2.2558372 23 As -2.7521919 0.3072265 -0.2897845 0.3608680 -3.1948769 -0.1822617 -0.1360131 -0.2154427 -1.7574872 24 As -2.7521919 0.3072265 -0.2897845 0.3608680 -3.1948769 -0.1822617 -0.1360131 -0.2154427 -1.7574872 25 As -2.7521919 -0.3072265 0.2897845 -0.3608680 -3.1948769 -0.1822617 0.1360131 -0.2154427 -1.7574872 26 As -2.7521919 -0.3072265 -0.2897845 -0.3608680 -3.1948769 0.1822617 -0.1360131 0.2154427 -1.7574872 27 As -2.7521919 -0.3072265 -0.2897845 -0.3608680 -3.1948769 0.1822617 -0.1360131 0.2154427 -1.7574872 28 As -3.5445512 0.0000000 0.0000000 0.0000000 -1.6622997 0.2473993 0.0000000 0.6194060 -2.2558372 29 As -2.7521919 0.3072265 0.2897845 0.3608680 -3.1948769 0.1822617 0.1360131 0.2154427 -1.7574872 30 As -3.5445512 0.0000000 0.0000000 0.0000000 -1.6622997 0.2473993 0.0000000 0.6194060 -2.2558372 31 As -3.5445512 0.0000000 0.0000000 0.0000000 -1.6622997 -0.2473993 0.0000000 -0.6194060 -2.2558372 32 As -2.7521919 0.3072265 0.2897845 0.3608680 -3.1948769 0.1822617 0.1360131 0.2154427 -1.7574872 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yxy) -0.00000000 (yxy) -0.00000000 (yyx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- 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 ... [ 8 8 3 ] 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: 307, Lambda: 0.14 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 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 0.622 ( 0.000 0.000 0.000) 0.000 0.689 ( 0.000 0.000 0.000) 0.000 1.068 ( 0.000 0.000 0.000) 0.000 1.267 ( 0.000 0.000 0.000) 0.000 1.342 ( 0.000 0.000 0.000) 0.000 1.459 ( 0.000 0.000 0.000) 0.000 1.479 ( 0.000 0.000 0.000) 0.000 1.527 ( 0.000 0.000 0.000) 0.000 1.543 ( 0.000 0.000 0.000) 0.000 1.630 ( 0.000 0.000 0.000) 0.000 1.631 ( 0.000 0.000 0.000) 0.000 1.715 ( 0.000 0.000 0.000) 0.000 1.733 ( 0.000 0.000 0.000) 0.000 1.734 ( 0.000 0.000 0.000) 0.000 1.786 ( 0.000 0.000 0.000) 0.000 1.834 ( 0.000 0.000 0.000) 0.000 1.861 ( 0.000 0.000 0.000) 0.000 1.924 ( 0.000 0.000 0.000) 0.000 1.959 ( 0.000 0.000 0.000) 0.000 2.043 ( 0.000 0.000 0.000) 0.000 2.139 ( 0.000 0.000 0.000) 0.000 2.160 ( 0.000 0.000 0.000) 0.000 2.162 ( 0.000 0.000 0.000) 0.000 2.268 ( 0.000 0.000 0.000) 0.000 2.357 ( 0.000 0.000 0.000) 0.000 2.433 ( 0.000 0.000 0.000) 0.000 2.448 ( 0.000 0.000 0.000) 0.000 2.480 ( 0.000 0.000 0.000) 0.000 2.481 ( 0.000 0.000 0.000) 0.000 2.492 ( 0.000 0.000 0.000) 0.000 2.500 ( 0.000 0.000 0.000) 0.000 2.532 ( 0.000 0.000 0.000) 0.000 2.749 ( 0.000 0.000 0.000) 0.000 2.750 ( 0.000 0.000 0.000) 0.000 2.765 ( 0.000 0.000 0.000) 0.000 2.775 ( 0.000 0.000 0.000) 0.000 2.820 ( 0.000 0.000 0.000) 0.000 2.893 ( 0.000 0.000 0.000) 0.000 2.963 ( 0.000 0.000 0.000) 0.000 3.049 ( 0.000 0.000 0.000) 0.000 3.065 ( 0.000 0.000 0.000) 0.000 3.144 ( 0.000 0.000 0.000) 0.000 3.231 ( 0.000 0.000 0.000) 0.000 3.236 ( 0.000 0.000 0.000) 0.000 3.345 ( 0.000 0.000 0.000) 0.000 3.359 ( 0.000 0.000 0.000) 0.000 3.397 ( 0.000 0.000 0.000) 0.000 3.401 ( 0.000 0.000 0.000) 0.000 3.421 ( 0.000 0.000 0.000) 0.000 3.459 ( 0.000 0.000 0.000) 0.000 3.481 ( 0.000 0.000 0.000) 0.000 3.538 ( 0.000 0.000 0.000) 0.000 3.603 ( 0.000 0.000 0.000) 0.000 3.659 ( 0.000 0.000 0.000) 0.000 3.741 ( 0.000 0.000 0.000) 0.000 3.761 ( 0.000 0.000 0.000) 0.000 3.825 ( 0.000 0.000 0.000) 0.000 3.833 ( 0.000 0.000 0.000) 0.000 3.957 ( 0.000 0.000 0.000) 0.000 4.059 ( 0.000 0.000 0.000) 0.000 4.075 ( 0.000 0.000 0.000) 0.000 4.099 ( 0.000 0.000 0.000) 0.000 4.099 ( 0.000 0.000 0.000) 0.000 4.138 ( 0.000 0.000 0.000) 0.000 4.255 ( 0.000 0.000 0.000) 0.000 4.279 ( 0.000 0.000 0.000) 0.000 4.295 ( 0.000 0.000 0.000) 0.000 4.312 ( 0.000 0.000 0.000) 0.000 4.323 ( 0.000 0.000 0.000) 0.000 4.705 ( 0.000 0.000 0.000) 0.000 4.743 ( 0.000 0.000 0.000) 0.000 4.824 ( 0.000 0.000 0.000) 0.000 4.833 ( 0.000 0.000 0.000) 0.000 4.906 ( 0.000 0.000 0.000) 0.000 4.930 ( 0.000 0.000 0.000) 0.000 4.932 ( 0.000 0.000 0.000) 0.000 4.949 ( 0.000 0.000 0.000) 0.000 4.967 ( 0.000 0.000 0.000) 0.000 5.052 ( 0.000 0.000 0.000) 0.000 5.112 ( 0.000 0.000 0.000) 0.000 5.176 ( 0.000 0.000 0.000) 0.000 5.318 ( 0.000 0.000 0.000) 0.000 5.320 ( 0.000 0.000 0.000) 0.000 5.616 ( 0.000 0.000 0.000) 0.000 5.684 ( 0.000 0.000 0.000) 0.000 5.757 ( 0.000 0.000 0.000) 0.000 5.785 ( 0.000 0.000 0.000) 0.000 6.062 ( 0.000 0.000 0.000) 0.000 6.092 ( 0.000 0.000 0.000) 0.000 6.112 ( 0.000 0.000 0.000) 0.000 6.155 ( 0.000 0.000 0.000) 0.000 6.246 ( 0.000 0.000 0.000) 0.000 6.494 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.311 ( 4.156 -15.624 0.000) 16.167 0.375 ( 7.281 -17.389 0.000) 18.852 0.631 ( 10.708 -29.373 0.000) 31.264 0.741 ( 1.179 -10.210 0.000) 10.277 0.854 ( 6.206 -13.618 0.000) 14.966 1.070 ( -0.794 -0.146 0.000) 0.807 1.292 ( -0.934 -3.186 0.000) 3.320 1.383 ( 0.296 -3.956 0.000) 3.967 1.399 ( -1.002 2.722 0.000) 2.901 1.467 ( -2.073 1.199 0.000) 2.395 1.545 ( -0.632 1.044 0.000) 1.220 1.614 ( -1.181 -0.610 0.000) 1.329 1.628 ( 0.820 -2.428 0.000) 2.562 1.645 ( -3.655 -1.603 0.000) 3.991 1.692 ( 3.237 -2.075 0.000) 3.845 1.730 ( -0.091 0.315 0.000) 0.328 1.745 ( 1.725 -2.536 0.000) 3.067 1.759 ( 0.622 0.547 0.000) 0.828 1.891 ( -5.238 -4.849 0.000) 7.138 1.920 ( -4.808 -2.597 0.000) 5.465 1.954 ( -0.797 -8.661 0.000) 8.698 2.030 ( 0.784 -4.349 0.000) 4.419 2.095 ( 2.687 -3.469 0.000) 4.388 2.141 ( -0.850 -0.472 0.000) 0.972 2.158 ( 2.197 1.366 0.000) 2.587 2.243 ( 1.723 2.621 0.000) 3.137 2.274 ( -5.489 -0.787 0.000) 5.545 2.359 ( 3.041 0.806 0.000) 3.146 2.408 ( -1.230 2.393 0.000) 2.690 2.419 ( -2.220 2.608 0.000) 3.425 2.424 ( -2.550 2.130 0.000) 3.323 2.445 ( -0.755 2.416 0.000) 2.531 2.488 ( 1.076 2.737 0.000) 2.941 2.508 ( 2.996 0.813 0.000) 3.104 2.566 ( -1.126 -2.282 0.000) 2.544 2.679 ( 2.104 4.836 0.000) 5.274 2.717 ( -0.855 2.772 0.000) 2.901 2.761 ( 0.046 3.114 0.000) 3.114 2.802 ( 0.544 -0.167 0.000) 0.569 2.819 ( -0.609 -1.804 0.000) 1.904 2.921 ( -1.697 0.311 0.000) 1.725 2.974 ( -3.957 -1.862 0.000) 4.373 3.038 ( 1.309 1.105 0.000) 1.713 3.071 ( 2.936 1.037 0.000) 3.114 3.080 ( 1.619 5.022 0.000) 5.277 3.208 ( -0.310 2.390 0.000) 2.410 3.230 ( -0.892 0.051 0.000) 0.894 3.289 ( -3.929 4.097 0.000) 5.677 3.367 ( 1.410 6.057 0.000) 6.218 3.391 ( -0.178 2.416 0.000) 2.423 3.392 ( 2.603 -0.750 0.000) 2.709 3.413 ( -3.002 -0.398 0.000) 3.028 3.436 ( 0.955 -1.708 0.000) 1.957 3.479 ( 1.853 1.113 0.000) 2.162 3.590 ( 0.245 -3.670 0.000) 3.678 3.635 ( 0.812 -2.741 0.000) 2.859 3.655 ( -1.214 0.382 0.000) 1.273 3.716 ( 0.312 2.733 0.000) 2.751 3.744 ( -3.321 -0.036 0.000) 3.321 3.787 ( 2.189 2.330 0.000) 3.197 3.890 ( 2.336 -2.485 0.000) 3.411 3.933 ( 1.218 2.410 0.000) 2.700 4.024 ( -3.086 2.790 0.000) 4.160 4.064 ( -0.005 -0.313 0.000) 0.313 4.106 ( -0.125 -0.383 0.000) 0.403 4.117 ( 1.710 1.046 0.000) 2.004 4.178 ( -0.909 -2.773 0.000) 2.918 4.226 ( -0.631 -1.738 0.000) 1.849 4.258 ( -3.547 3.589 0.000) 5.046 4.275 ( 0.857 0.796 0.000) 1.170 4.370 ( -1.095 -2.212 0.000) 2.468 4.428 ( -4.109 -2.433 0.000) 4.776 4.722 ( 2.649 -0.786 0.000) 2.763 4.766 ( 2.437 -0.625 0.000) 2.515 4.844 ( -0.069 -1.904 0.000) 1.905 4.853 ( 0.324 -1.853 0.000) 1.882 4.940 ( 1.393 -0.883 0.000) 1.650 4.941 ( 0.175 -2.014 0.000) 2.022 4.962 ( 3.351 -0.822 0.000) 3.450 4.981 ( 0.463 -1.031 0.000) 1.130 5.105 ( 2.613 1.578 0.000) 3.053 5.122 ( -0.580 -7.370 0.000) 7.393 5.147 ( 0.694 3.018 0.000) 3.097 5.320 ( -1.743 -0.976 0.000) 1.997 5.336 ( -0.425 -1.798 0.000) 1.847 5.537 ( 5.640 -0.090 0.000) 5.641 5.620 ( -0.399 -0.407 0.000) 0.570 5.696 ( 0.422 -1.167 0.000) 1.241 5.765 ( 0.839 2.558 0.000) 2.692 5.781 ( 1.273 -0.407 0.000) 1.336 6.042 ( 0.027 2.002 0.000) 2.002 6.067 ( -0.415 2.467 0.000) 2.501 6.106 ( 0.041 0.523 0.000) 0.524 6.154 ( -0.061 0.159 0.000) 0.170 6.237 ( -0.700 0.647 0.000) 0.953 6.477 ( -0.993 2.856 0.000) 3.024 ======================= Grid point 2 (3/42) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( 5.610 -15.610 0.000) 16.588 0.724 ( 6.660 -15.311 0.000) 16.696 0.965 ( 0.317 -12.513 0.000) 12.517 1.093 ( 1.754 -3.731 0.000) 4.123 1.157 ( 6.985 -12.478 0.000) 14.300 1.194 ( 7.196 -21.745 0.000) 22.905 1.318 ( 1.248 1.763 0.000) 2.160 1.422 ( -2.959 0.262 0.000) 2.971 1.423 ( -3.964 -7.849 0.000) 8.793 1.465 ( -1.656 -3.723 0.000) 4.075 1.547 ( -0.635 -3.067 0.000) 3.132 1.594 ( 0.586 1.082 0.000) 1.230 1.624 ( -2.010 -0.148 0.000) 2.015 1.666 ( -0.701 -1.370 0.000) 1.539 1.724 ( 2.766 -1.815 0.000) 3.309 1.749 ( 1.244 0.682 0.000) 1.419 1.796 ( -1.700 -0.574 0.000) 1.795 1.885 ( -0.116 -10.921 0.000) 10.922 1.890 ( -7.483 -3.164 0.000) 8.124 2.031 ( -4.674 -7.613 0.000) 8.933 2.063 ( 0.343 1.497 0.000) 1.536 2.096 ( -1.779 -6.643 0.000) 6.877 2.132 ( -4.686 -0.079 0.000) 4.687 2.134 ( -0.876 -0.003 0.000) 0.876 2.177 ( 3.494 -1.669 0.000) 3.872 2.216 ( 4.921 2.357 0.000) 5.457 2.256 ( -3.452 0.383 0.000) 3.473 2.314 ( -2.297 5.607 0.000) 6.059 2.335 ( -2.885 3.682 0.000) 4.677 2.369 ( 3.951 -0.107 0.000) 3.952 2.386 ( -4.067 1.530 0.000) 4.345 2.403 ( 0.926 1.647 0.000) 1.890 2.444 ( 6.107 1.299 0.000) 6.244 2.510 ( 3.190 2.007 0.000) 3.769 2.546 ( 0.934 4.299 0.000) 4.399 2.638 ( -1.043 6.566 0.000) 6.648 2.660 ( 1.441 -1.384 0.000) 1.998 2.679 ( 0.429 2.800 0.000) 2.832 2.786 ( -2.522 0.252 0.000) 2.535 2.863 ( -1.450 -1.932 0.000) 2.415 2.892 ( -1.691 1.765 0.000) 2.444 2.954 ( -3.448 0.596 0.000) 3.499 3.039 ( 3.471 4.550 0.000) 5.723 3.042 ( 3.954 0.301 0.000) 3.965 3.053 ( 1.410 -0.359 0.000) 1.454 3.120 ( -6.984 6.378 0.000) 9.458 3.187 ( 1.526 2.391 0.000) 2.836 3.210 ( -2.962 0.813 0.000) 3.072 3.302 ( 5.825 3.861 0.000) 6.988 3.348 ( 0.748 2.389 0.000) 2.504 3.378 ( -1.505 2.667 0.000) 3.062 3.404 ( -4.368 -0.915 0.000) 4.462 3.467 ( 0.544 0.544 0.000) 0.769 3.482 ( 1.495 -2.531 0.000) 2.940 3.643 ( -1.546 -0.320 0.000) 1.579 3.650 ( 1.571 4.544 0.000) 4.808 3.666 ( -1.400 -4.738 0.000) 4.940 3.693 ( 1.180 -2.332 0.000) 2.613 3.711 ( -1.268 1.539 0.000) 1.994 3.812 ( 1.657 -3.146 0.000) 3.556 3.900 ( 3.065 2.220 0.000) 3.785 3.952 ( 2.368 -2.311 0.000) 3.309 3.960 ( 1.022 2.767 0.000) 2.950 4.037 ( -2.646 3.185 0.000) 4.140 4.091 ( 0.624 -0.928 0.000) 1.118 4.145 ( 0.529 -0.773 0.000) 0.937 4.145 ( -2.786 5.699 0.000) 6.344 4.212 ( -2.617 -1.310 0.000) 2.927 4.274 ( 1.643 -0.144 0.000) 1.649 4.280 ( -0.890 -3.706 0.000) 3.811 4.384 ( -2.127 -0.783 0.000) 2.267 4.431 ( -4.746 -0.928 0.000) 4.836 4.760 ( 3.062 -1.185 0.000) 3.283 4.794 ( 1.342 -0.936 0.000) 1.636 4.881 ( -0.595 -2.083 0.000) 2.167 4.895 ( -0.051 -2.171 0.000) 2.172 4.968 ( 2.262 -0.570 0.000) 2.333 4.978 ( 3.429 -1.019 0.000) 3.577 5.003 ( 0.414 -1.067 0.000) 1.144 5.017 ( 3.227 -2.125 0.000) 3.864 5.093 ( 1.722 2.955 0.000) 3.420 5.097 ( 3.536 0.952 0.000) 3.662 5.265 ( -1.784 -7.355 0.000) 7.568 5.331 ( -1.813 -1.346 0.000) 2.258 5.374 ( -0.182 -2.401 0.000) 2.408 5.564 ( 2.449 0.195 0.000) 2.457 5.616 ( -2.375 0.104 0.000) 2.377 5.699 ( -0.067 4.712 0.000) 4.713 5.734 ( 0.724 -2.516 0.000) 2.619 5.812 ( 1.610 -1.761 0.000) 2.386 5.995 ( 0.073 2.900 0.000) 2.901 6.003 ( -0.356 3.889 0.000) 3.905 6.102 ( 0.568 -0.035 0.000) 0.569 6.148 ( -0.387 0.337 0.000) 0.513 6.219 ( -0.898 0.544 0.000) 1.050 6.403 ( -0.781 4.289 0.000) 4.359 ======================= Grid point 3 (4/42) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.946 ( 6.494 -13.668 0.000) 15.133 1.006 ( 4.090 -10.761 0.000) 11.512 1.155 ( 1.111 -5.585 0.000) 5.694 1.174 ( 1.609 -3.771 0.000) 4.100 1.292 ( 3.259 -0.028 0.000) 3.259 1.388 ( 0.853 -8.811 0.000) 8.852 1.389 ( -0.421 -0.380 0.000) 0.567 1.465 ( -4.023 -1.134 0.000) 4.179 1.515 ( 1.289 -4.893 0.000) 5.060 1.541 ( -2.906 -4.085 0.000) 5.013 1.599 ( 0.087 -2.907 0.000) 2.908 1.610 ( -1.502 0.564 0.000) 1.604 1.645 ( 2.089 -3.299 0.000) 3.904 1.693 ( 1.050 -1.308 0.000) 1.678 1.727 ( -7.871 2.310 0.000) 8.203 1.791 ( 0.371 -6.393 0.000) 6.404 1.875 ( 2.764 -10.150 0.000) 10.520 1.927 ( -4.324 -3.113 0.000) 5.328 1.937 ( -3.070 5.475 0.000) 6.277 2.053 ( -3.223 1.418 0.000) 3.521 2.056 ( 0.688 1.338 0.000) 1.504 2.098 ( -1.671 -3.465 0.000) 3.847 2.106 ( -1.389 5.860 0.000) 6.022 2.151 ( 1.846 2.285 0.000) 2.938 2.155 ( -1.364 2.476 0.000) 2.827 2.236 ( 1.908 -0.788 0.000) 2.064 2.240 ( -0.364 -6.698 0.000) 6.708 2.274 ( 0.665 -1.627 0.000) 1.758 2.281 ( -2.155 1.111 0.000) 2.425 2.363 ( -0.745 -0.540 0.000) 0.920 2.376 ( 1.277 1.026 0.000) 1.638 2.431 ( 2.169 1.077 0.000) 2.421 2.459 ( 3.543 4.392 0.000) 5.643 2.488 ( 3.350 3.141 0.000) 4.592 2.510 ( 3.871 -2.720 0.000) 4.731 2.522 ( 3.074 0.904 0.000) 3.204 2.666 ( -1.426 -0.892 0.000) 1.682 2.684 ( 0.018 -0.077 0.000) 0.079 2.780 ( -4.133 -0.824 0.000) 4.215 2.837 ( -1.090 2.614 0.000) 2.832 2.848 ( -1.974 2.042 0.000) 2.840 2.880 ( -4.443 6.065 0.000) 7.518 2.978 ( 4.208 3.261 0.000) 5.324 3.013 ( -6.084 -0.836 0.000) 6.141 3.066 ( -1.121 -0.727 0.000) 1.336 3.068 ( 5.829 0.733 0.000) 5.875 3.173 ( 2.860 1.355 0.000) 3.165 3.175 ( -4.064 0.081 0.000) 4.065 3.290 ( 6.348 1.620 0.000) 6.552 3.310 ( -0.076 1.778 0.000) 1.780 3.317 ( -0.721 2.217 0.000) 2.331 3.377 ( -4.067 0.938 0.000) 4.174 3.473 ( -2.348 -1.401 0.000) 2.734 3.511 ( 0.092 0.828 0.000) 0.833 3.603 ( 3.544 1.371 0.000) 3.800 3.632 ( -1.899 0.370 0.000) 1.935 3.699 ( -0.254 -0.745 0.000) 0.787 3.711 ( 1.273 -0.338 0.000) 1.317 3.761 ( -3.111 -5.803 0.000) 6.585 3.860 ( 4.344 1.682 0.000) 4.658 3.910 ( 0.595 4.109 0.000) 4.152 3.922 ( 0.944 -3.650 0.000) 3.770 3.969 ( -1.682 2.724 0.000) 3.202 3.988 ( 0.293 0.027 0.000) 0.294 4.054 ( 2.193 1.344 0.000) 2.572 4.111 ( 1.078 -0.162 0.000) 1.090 4.144 ( -0.511 0.492 0.000) 0.709 4.195 ( -3.021 0.877 0.000) 3.145 4.301 ( 1.768 -1.213 0.000) 2.144 4.333 ( -0.460 -1.853 0.000) 1.909 4.381 ( -2.567 -0.755 0.000) 2.676 4.410 ( -4.277 -0.165 0.000) 4.280 4.798 ( 1.883 -1.009 0.000) 2.136 4.814 ( 0.359 -0.603 0.000) 0.702 4.905 ( 0.560 -0.460 0.000) 0.724 4.916 ( -1.152 -0.525 0.000) 1.267 4.989 ( 1.468 -0.259 0.000) 1.490 5.001 ( 1.029 -0.101 0.000) 1.034 5.042 ( 2.971 -1.730 0.000) 3.438 5.068 ( 1.898 -1.315 0.000) 2.309 5.084 ( 2.579 -0.579 0.000) 2.643 5.114 ( 2.955 -0.027 0.000) 2.955 5.342 ( -0.733 -0.632 0.000) 0.968 5.343 ( -3.338 -2.875 0.000) 4.406 5.422 ( 0.998 -2.632 0.000) 2.815 5.564 ( 2.464 1.270 0.000) 2.772 5.589 ( -4.025 0.333 0.000) 4.039 5.597 ( -1.286 5.490 0.000) 5.639 5.793 ( 0.481 -3.198 0.000) 3.234 5.856 ( 0.410 -1.891 0.000) 1.935 5.931 ( 0.387 3.644 0.000) 3.665 5.945 ( -0.106 2.367 0.000) 2.369 6.113 ( 1.274 -0.308 0.000) 1.311 6.138 ( -1.017 0.280 0.000) 1.055 6.217 ( -0.731 -1.120 0.000) 1.337 6.320 ( -0.143 4.150 0.000) 4.152 ======================= Grid point 4 (5/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 1.141 ( -0.770 -0.751 0.000) 1.075 1.141 ( 0.770 0.751 0.000) 1.075 1.195 ( 3.053 -1.847 0.000) 3.568 1.195 ( -3.053 1.847 0.000) 3.568 1.339 ( 3.604 -2.446 0.000) 4.356 1.339 ( -3.604 2.446 0.000) 4.356 1.491 ( -4.179 0.127 0.000) 4.181 1.491 ( 4.179 -0.127 0.000) 4.181 1.540 ( -0.197 -1.989 0.000) 1.999 1.540 ( 0.197 1.989 0.000) 1.999 1.624 ( 1.135 -3.254 0.000) 3.446 1.624 ( -1.135 3.254 0.000) 3.446 1.674 ( -2.991 -2.402 0.000) 3.836 1.674 ( 2.991 2.402 0.000) 3.836 1.778 ( 3.378 -5.940 0.000) 6.833 1.778 ( -3.378 5.940 0.000) 6.833 1.926 ( 2.478 -5.262 0.000) 5.816 1.926 ( -2.478 5.262 0.000) 5.816 1.956 ( -1.475 0.205 0.000) 1.489 1.956 ( 1.475 -0.205 0.000) 1.489 2.045 ( -0.954 -0.464 0.000) 1.061 2.045 ( 0.954 0.464 0.000) 1.061 2.156 ( -4.699 -1.222 0.000) 4.855 2.156 ( 4.699 1.222 0.000) 4.855 2.190 ( 1.055 -6.178 0.000) 6.267 2.190 ( -1.055 6.178 0.000) 6.267 2.292 ( 0.794 -2.142 0.000) 2.284 2.292 ( -0.794 2.142 0.000) 2.284 2.348 ( 0.822 -0.850 0.000) 1.183 2.348 ( -0.822 0.850 0.000) 1.183 2.386 ( -0.087 -7.230 0.000) 7.231 2.386 ( 0.087 7.230 0.000) 7.231 2.423 ( 0.897 -0.500 0.000) 1.027 2.423 ( -0.897 0.500 0.000) 1.027 2.586 ( -0.508 -0.674 0.000) 0.844 2.586 ( 0.508 0.674 0.000) 0.844 2.680 ( -0.588 -0.765 0.000) 0.965 2.680 ( 0.588 0.765 0.000) 0.965 2.744 ( 0.653 -1.497 0.000) 1.633 2.744 ( -0.653 1.497 0.000) 1.633 2.824 ( 0.032 -0.956 0.000) 0.956 2.824 ( -0.032 0.956 0.000) 0.956 2.987 ( -5.003 0.197 0.000) 5.007 2.987 ( 5.003 -0.197 0.000) 5.007 3.075 ( -4.182 -1.907 0.000) 4.596 3.075 ( 4.182 1.907 0.000) 4.596 3.165 ( -3.526 -1.491 0.000) 3.828 3.165 ( 3.526 1.491 0.000) 3.828 3.292 ( -0.528 -0.309 0.000) 0.612 3.292 ( 0.528 0.309 0.000) 0.612 3.326 ( -5.282 1.011 0.000) 5.378 3.326 ( 5.282 -1.011 0.000) 5.378 3.485 ( -2.257 -1.824 0.000) 2.902 3.485 ( 2.257 1.824 0.000) 2.902 3.616 ( -2.047 0.068 0.000) 2.048 3.616 ( 2.047 -0.068 0.000) 2.048 3.716 ( -0.953 -0.861 0.000) 1.285 3.716 ( 0.953 0.861 0.000) 1.285 3.841 ( -4.521 -3.938 0.000) 5.996 3.841 ( 4.521 3.938 0.000) 5.996 3.876 ( 2.067 -1.901 0.000) 2.809 3.876 ( -2.067 1.901 0.000) 2.809 3.988 ( -0.288 -1.468 0.000) 1.496 3.988 ( 0.288 1.468 0.000) 1.496 4.086 ( 1.858 -1.934 0.000) 2.682 4.086 ( -1.858 1.934 0.000) 2.682 4.156 ( -2.479 1.024 0.000) 2.682 4.156 ( 2.479 -1.024 0.000) 2.682 4.332 ( -1.843 0.681 0.000) 1.965 4.332 ( 1.843 -0.681 0.000) 1.965 4.389 ( 0.994 -0.527 0.000) 1.125 4.389 ( -0.994 0.527 0.000) 1.125 4.818 ( 0.517 -0.264 0.000) 0.580 4.818 ( -0.517 0.264 0.000) 0.580 4.912 ( -1.502 -0.208 0.000) 1.516 4.912 ( 1.502 0.208 0.000) 1.516 5.000 ( 0.336 -0.339 0.000) 0.477 5.000 ( -0.336 0.339 0.000) 0.477 5.079 ( 0.955 -0.493 0.000) 1.075 5.079 ( -0.955 0.493 0.000) 1.075 5.117 ( 0.107 -1.038 0.000) 1.044 5.117 ( -0.107 1.038 0.000) 1.044 5.349 ( -1.927 -0.254 0.000) 1.944 5.349 ( 1.927 0.254 0.000) 1.944 5.492 ( 1.589 -4.213 0.000) 4.503 5.492 ( -1.589 4.213 0.000) 4.503 5.566 ( -3.562 -0.672 0.000) 3.625 5.566 ( 3.562 0.672 0.000) 3.625 5.851 ( 0.482 -2.583 0.000) 2.628 5.851 ( -0.482 2.583 0.000) 2.628 5.909 ( 0.786 -1.117 0.000) 1.366 5.909 ( -0.786 1.117 0.000) 1.366 6.126 ( -1.518 0.131 0.000) 1.524 6.126 ( 1.518 -0.131 0.000) 1.524 6.253 ( -0.471 -3.095 0.000) 3.130 6.253 ( 0.471 3.095 0.000) 3.130 ======================= Grid point 10 (6/42) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.167 ( 13.244 -0.000 0.000) 13.244 0.242 ( 18.863 -0.000 0.000) 18.863 0.439 ( 34.374 -0.000 0.000) 34.374 0.712 ( 13.038 -0.000 0.000) 13.038 0.724 ( 4.953 -0.000 0.000) 4.953 1.057 ( -1.683 0.000 0.000) 1.683 1.242 ( -3.796 0.000 0.000) 3.796 1.349 ( 0.842 -0.000 0.000) 0.842 1.451 ( -3.907 0.000 0.000) 3.907 1.477 ( 2.821 -0.000 0.000) 2.821 1.509 ( -4.268 0.000 0.000) 4.268 1.529 ( 0.401 -0.000 0.000) 0.401 1.611 ( -2.587 0.000 0.000) 2.587 1.639 ( 1.013 -0.000 0.000) 1.013 1.708 ( -5.286 0.000 0.000) 5.286 1.727 ( 0.186 -0.000 0.000) 0.186 1.773 ( -0.341 0.000 0.000) 0.341 1.778 ( -0.380 0.000 0.000) 0.380 1.833 ( -2.454 0.000 0.000) 2.454 1.835 ( 0.051 -0.000 0.000) 0.051 1.849 ( -9.493 0.000 0.000) 9.493 1.986 ( 3.382 -0.000 0.000) 3.382 2.071 ( 2.279 -0.000 0.000) 2.279 2.139 ( -0.125 0.000 0.000) 0.125 2.155 ( -0.450 0.000 0.000) 0.450 2.201 ( 5.163 -0.000 0.000) 5.163 2.272 ( 0.580 -0.000 0.000) 0.580 2.391 ( 4.182 -0.000 0.000) 4.182 2.410 ( -2.625 0.000 0.000) 2.625 2.425 ( -4.028 0.000 0.000) 4.028 2.452 ( -2.732 0.000 0.000) 2.732 2.490 ( 2.001 -0.000 0.000) 2.001 2.501 ( -8.105 0.000 0.000) 8.105 2.519 ( 3.261 -0.000 0.000) 3.261 2.527 ( 2.639 -0.000 0.000) 2.639 2.742 ( -1.270 0.000 0.000) 1.270 2.763 ( 1.830 -0.000 0.000) 1.830 2.776 ( 0.132 -0.000 0.000) 0.132 2.810 ( -1.473 0.000 0.000) 1.473 2.825 ( 0.061 -0.000 0.000) 0.061 2.886 ( -0.924 0.000 0.000) 0.924 2.923 ( -5.560 0.000 0.000) 5.560 3.060 ( 1.963 -0.000 0.000) 1.963 3.107 ( 5.752 -0.000 0.000) 5.752 3.139 ( -0.789 0.000 0.000) 0.789 3.227 ( -1.645 0.000 0.000) 1.645 3.234 ( 0.233 -0.000 0.000) 0.233 3.286 ( -4.204 0.000 0.000) 4.204 3.394 ( -3.233 0.000 0.000) 3.233 3.405 ( 0.683 -0.000 0.000) 0.683 3.407 ( 0.886 -0.000 0.000) 0.886 3.413 ( 0.984 -0.000 0.000) 0.984 3.477 ( 4.291 -0.000 0.000) 4.291 3.506 ( 2.580 -0.000 0.000) 2.580 3.544 ( 0.527 -0.000 0.000) 0.527 3.613 ( 1.568 -0.000 0.000) 1.568 3.651 ( -1.442 0.000 0.000) 1.442 3.707 ( -6.039 0.000 0.000) 6.039 3.743 ( 1.202 -0.000 0.000) 1.202 3.839 ( -1.336 0.000 0.000) 1.336 3.901 ( 2.090 -0.000 0.000) 2.090 3.965 ( 1.484 -0.000 0.000) 1.484 4.011 ( -4.992 0.000 0.000) 4.992 4.057 ( -2.212 0.000 0.000) 2.212 4.101 ( -0.052 0.000 0.000) 0.052 4.140 ( 3.799 -0.000 0.000) 3.799 4.141 ( 0.909 -0.000 0.000) 0.909 4.239 ( -2.326 0.000 0.000) 2.326 4.276 ( -0.787 0.000 0.000) 0.787 4.290 ( -3.146 0.000 0.000) 3.146 4.300 ( 0.839 -0.000 0.000) 0.839 4.317 ( -0.935 0.000 0.000) 0.935 4.744 ( 5.460 -0.000 0.000) 5.460 4.806 ( 2.612 -0.000 0.000) 2.612 4.828 ( 0.580 -0.000 0.000) 0.580 4.838 ( 0.838 -0.000 0.000) 0.838 4.913 ( 1.011 -0.000 0.000) 1.011 4.929 ( -0.411 0.000 0.000) 0.411 4.966 ( -0.126 0.000 0.000) 0.126 4.983 ( 4.738 -0.000 0.000) 4.738 5.046 ( -0.879 0.000 0.000) 0.879 5.103 ( -1.310 0.000 0.000) 1.310 5.186 ( 1.970 -0.000 0.000) 1.970 5.313 ( -0.992 0.000 0.000) 0.992 5.320 ( 0.411 -0.000 0.000) 0.411 5.615 ( -0.158 0.000 0.000) 0.158 5.690 ( 0.826 -0.000 0.000) 0.826 5.716 ( 2.244 -0.000 0.000) 2.244 5.773 ( 2.490 -0.000 0.000) 2.490 5.820 ( 1.311 -0.000 0.000) 1.311 6.061 ( -0.024 0.000 0.000) 0.024 6.085 ( -1.163 0.000 0.000) 1.163 6.111 ( -0.144 0.000 0.000) 0.144 6.155 ( -0.014 0.000 0.000) 0.014 6.236 ( -1.466 0.000 0.000) 1.466 6.485 ( -1.428 0.000 0.000) 1.428 ======================= Grid point 11 (7/42) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.403 ( 9.559 -13.284 0.000) 16.365 0.514 ( 13.256 -13.242 0.000) 18.736 0.784 ( 5.406 -6.668 0.000) 8.584 0.861 ( 23.232 -19.363 0.000) 30.243 0.975 ( 11.629 -12.625 0.000) 17.165 1.056 ( -1.340 -1.525 0.000) 2.030 1.260 ( -4.213 -4.917 0.000) 6.475 1.385 ( -0.355 -3.075 0.000) 3.096 1.387 ( -0.379 3.992 0.000) 4.010 1.422 ( -4.200 0.505 0.000) 4.230 1.541 ( 0.335 2.557 0.000) 2.579 1.591 ( -5.293 -2.061 0.000) 5.680 1.591 ( -1.903 -1.951 0.000) 2.726 1.653 ( 2.516 -1.107 0.000) 2.749 1.692 ( -3.878 -4.232 0.000) 5.740 1.735 ( 2.701 -0.470 0.000) 2.741 1.764 ( -1.727 -4.931 0.000) 5.224 1.781 ( -8.883 0.662 0.000) 8.908 1.783 ( 1.914 0.181 0.000) 1.922 1.856 ( -4.000 -4.936 0.000) 6.353 1.943 ( -0.821 -8.156 0.000) 8.198 2.044 ( 1.024 -2.810 0.000) 2.991 2.122 ( -2.296 1.154 0.000) 2.569 2.122 ( 0.995 -3.025 0.000) 3.185 2.189 ( 1.883 2.843 0.000) 3.410 2.203 ( -4.068 -2.749 0.000) 4.910 2.283 ( 3.752 0.534 0.000) 3.790 2.378 ( -2.965 2.112 0.000) 3.640 2.382 ( -3.502 1.243 0.000) 3.716 2.389 ( -5.935 2.229 0.000) 6.339 2.390 ( -0.958 3.893 0.000) 4.009 2.422 ( 2.327 -0.277 0.000) 2.343 2.521 ( 3.416 2.264 0.000) 4.098 2.549 ( 3.219 0.096 0.000) 3.221 2.557 ( 0.920 -2.415 0.000) 2.584 2.698 ( -1.903 3.071 0.000) 3.612 2.712 ( 2.379 4.928 0.000) 5.472 2.761 ( -0.335 2.905 0.000) 2.924 2.806 ( -1.385 -1.996 0.000) 2.430 2.809 ( 0.335 1.612 0.000) 1.647 2.892 ( -2.387 -0.159 0.000) 2.392 2.910 ( -5.301 -1.927 0.000) 5.640 3.073 ( 4.282 0.259 0.000) 4.290 3.094 ( 0.226 3.098 0.000) 3.106 3.129 ( 5.176 2.093 0.000) 5.583 3.193 ( -1.998 4.153 0.000) 4.609 3.208 ( -2.015 0.762 0.000) 2.155 3.259 ( -0.407 3.124 0.000) 3.151 3.362 ( -1.160 1.303 0.000) 1.744 3.367 ( -3.449 0.298 0.000) 3.462 3.396 ( 0.919 1.900 0.000) 2.110 3.407 ( -1.007 1.780 0.000) 2.045 3.482 ( 5.019 0.193 0.000) 5.023 3.499 ( 1.015 1.880 0.000) 2.136 3.590 ( -0.380 -2.742 0.000) 2.768 3.627 ( -2.871 0.167 0.000) 2.876 3.651 ( 1.466 -2.549 0.000) 2.941 3.705 ( -2.643 -1.821 0.000) 3.210 3.734 ( 2.793 2.738 0.000) 3.911 3.790 ( -1.921 1.307 0.000) 2.324 3.933 ( 3.321 -1.831 0.000) 3.792 3.963 ( 3.696 1.533 0.000) 4.001 3.983 ( -2.644 -0.045 0.000) 2.644 4.054 ( -1.391 -0.717 0.000) 1.565 4.091 ( -1.693 1.464 0.000) 2.238 4.153 ( 2.985 1.160 0.000) 3.202 4.164 ( -0.946 -1.253 0.000) 1.570 4.206 ( -3.592 3.115 0.000) 4.755 4.213 ( -1.300 -2.049 0.000) 2.427 4.288 ( 0.673 0.410 0.000) 0.788 4.345 ( -2.716 -1.915 0.000) 3.323 4.364 ( -5.171 -3.017 0.000) 5.987 4.773 ( 4.375 0.283 0.000) 4.384 4.796 ( 1.633 1.001 0.000) 1.915 4.847 ( 1.066 -1.525 0.000) 1.861 4.864 ( 1.592 -1.830 0.000) 2.425 4.957 ( 1.220 -2.730 0.000) 2.990 4.957 ( 2.042 -2.627 0.000) 3.327 4.987 ( 0.272 -1.037 0.000) 1.072 5.013 ( 3.393 -0.228 0.000) 3.400 5.108 ( -1.503 -6.390 0.000) 6.564 5.134 ( 0.890 -1.646 0.000) 1.871 5.177 ( 4.727 2.536 0.000) 5.364 5.304 ( -0.250 0.834 0.000) 0.870 5.327 ( -0.813 -2.072 0.000) 2.226 5.609 ( -1.437 0.446 0.000) 1.504 5.621 ( 6.264 4.978 0.000) 8.001 5.706 ( 1.059 -1.129 0.000) 1.548 5.782 ( 1.610 3.621 0.000) 3.963 5.812 ( 3.491 -0.406 0.000) 3.515 6.042 ( -0.065 1.963 0.000) 1.964 6.056 ( -1.384 2.173 0.000) 2.576 6.107 ( 0.129 0.241 0.000) 0.273 6.152 ( -0.223 0.299 0.000) 0.373 6.221 ( -1.706 0.433 0.000) 1.760 6.457 ( -1.925 2.235 0.000) 2.950 ======================= Grid point 12 (8/42) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.726 ( 8.983 -14.893 0.000) 17.392 0.833 ( 10.085 -12.474 0.000) 16.041 0.992 ( 3.653 -11.516 0.000) 12.081 1.111 ( 1.049 -4.213 0.000) 4.341 1.246 ( 6.019 -9.313 0.000) 11.089 1.303 ( 6.003 -13.670 0.000) 14.930 1.331 ( -0.252 1.678 0.000) 1.697 1.366 ( -2.951 -8.162 0.000) 8.679 1.378 ( -2.841 0.194 0.000) 2.848 1.449 ( 1.550 -3.545 0.000) 3.869 1.555 ( -0.420 -3.431 0.000) 3.457 1.579 ( -2.134 -3.186 0.000) 3.835 1.588 ( -2.346 -0.448 0.000) 2.388 1.676 ( 2.376 0.131 0.000) 2.380 1.706 ( -10.040 0.457 0.000) 10.050 1.749 ( 0.297 -0.578 0.000) 0.650 1.774 ( 2.499 -2.785 0.000) 3.742 1.844 ( -1.271 -3.433 0.000) 3.660 1.888 ( 0.828 -8.846 0.000) 8.884 1.976 ( -3.609 -8.672 0.000) 9.393 2.031 ( -5.418 0.718 0.000) 5.465 2.086 ( -1.246 -5.938 0.000) 6.067 2.093 ( 0.108 0.824 0.000) 0.831 2.111 ( -2.646 1.751 0.000) 3.173 2.204 ( 0.995 -0.234 0.000) 1.022 2.216 ( -2.466 -0.448 0.000) 2.506 2.270 ( 1.729 2.559 0.000) 3.089 2.286 ( -4.329 2.537 0.000) 5.018 2.311 ( 3.403 3.842 0.000) 5.133 2.342 ( -2.757 -0.043 0.000) 2.757 2.382 ( -0.844 -1.883 0.000) 2.064 2.439 ( 2.938 -0.265 0.000) 2.950 2.518 ( 4.451 0.831 0.000) 4.528 2.543 ( 2.222 2.430 0.000) 3.293 2.557 ( 1.061 3.517 0.000) 3.674 2.625 ( -0.409 3.715 0.000) 3.738 2.681 ( 1.750 -0.640 0.000) 1.863 2.695 ( 2.209 3.673 0.000) 4.286 2.755 ( -2.098 2.365 0.000) 3.161 2.839 ( -2.054 -1.649 0.000) 2.634 2.865 ( -2.381 1.465 0.000) 2.795 2.908 ( -3.659 -0.354 0.000) 3.676 3.030 ( -6.189 6.596 0.000) 9.045 3.064 ( -0.684 2.188 0.000) 2.292 3.079 ( 1.657 5.080 0.000) 5.343 3.111 ( 6.035 -0.405 0.000) 6.049 3.173 ( -1.075 1.782 0.000) 2.081 3.215 ( 2.703 1.658 0.000) 3.171 3.345 ( -3.114 0.480 0.000) 3.150 3.350 ( -0.509 2.499 0.000) 2.550 3.362 ( -0.037 1.731 0.000) 1.731 3.366 ( 1.844 0.876 0.000) 2.042 3.466 ( -0.854 1.293 0.000) 1.549 3.511 ( 2.905 -0.406 0.000) 2.933 3.618 ( -2.247 -0.457 0.000) 2.293 3.641 ( -2.309 -3.775 0.000) 4.425 3.675 ( 1.981 2.510 0.000) 3.198 3.698 ( -0.864 0.662 0.000) 1.088 3.712 ( 1.784 -0.656 0.000) 1.901 3.824 ( 0.599 -4.668 0.000) 4.706 3.946 ( 2.915 2.066 0.000) 3.572 3.976 ( 1.271 0.850 0.000) 1.529 3.991 ( 3.785 -0.229 0.000) 3.792 4.004 ( -2.376 3.240 0.000) 4.018 4.096 ( 0.233 -1.880 0.000) 1.894 4.112 ( -1.875 3.613 0.000) 4.071 4.154 ( 1.063 0.669 0.000) 1.256 4.179 ( -2.423 -0.647 0.000) 2.508 4.269 ( -0.800 -4.050 0.000) 4.129 4.289 ( 0.358 -0.526 0.000) 0.636 4.347 ( -3.597 -0.744 0.000) 3.673 4.361 ( -5.435 -1.147 0.000) 5.554 4.790 ( 0.885 -0.260 0.000) 0.923 4.792 ( -1.437 -0.426 0.000) 1.499 4.897 ( 3.444 -2.005 0.000) 3.985 4.912 ( 2.552 -1.454 0.000) 2.937 4.998 ( 0.140 -0.335 0.000) 0.363 5.004 ( 2.960 -0.159 0.000) 2.964 5.028 ( 2.908 -2.825 0.000) 4.054 5.042 ( 0.848 -1.726 0.000) 1.923 5.138 ( 4.642 2.309 0.000) 5.184 5.152 ( 4.554 1.325 0.000) 4.743 5.236 ( -2.299 -5.574 0.000) 6.030 5.306 ( -1.878 -1.716 0.000) 2.544 5.373 ( 0.193 -2.942 0.000) 2.948 5.577 ( -3.607 1.107 0.000) 3.773 5.599 ( 2.844 1.372 0.000) 3.158 5.697 ( -0.336 5.801 0.000) 5.810 5.744 ( 0.799 -2.268 0.000) 2.404 5.843 ( 3.226 -0.497 0.000) 3.264 5.995 ( -0.156 2.861 0.000) 2.865 5.995 ( -0.996 3.304 0.000) 3.450 6.111 ( 0.842 -0.438 0.000) 0.949 6.140 ( -0.765 0.615 0.000) 0.981 6.204 ( -1.267 0.167 0.000) 1.278 6.391 ( -1.026 3.648 0.000) 3.789 ======================= Grid point 13 (9/42) ======================= q-point: ( 0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.041 ( 8.071 -12.074 0.000) 14.523 1.069 ( 5.655 -6.857 0.000) 8.888 1.192 ( 0.826 -2.370 0.000) 2.510 1.198 ( 5.518 -4.935 0.000) 7.403 1.312 ( -0.158 -1.720 0.000) 1.727 1.356 ( -3.130 0.999 0.000) 3.286 1.395 ( -0.452 -4.932 0.000) 4.953 1.429 ( -2.534 -5.854 0.000) 6.379 1.499 ( -3.108 -6.794 0.000) 7.472 1.539 ( -1.429 -4.093 0.000) 4.335 1.570 ( -6.822 -1.094 0.000) 6.909 1.592 ( 2.645 -0.393 0.000) 2.674 1.640 ( -2.814 1.485 0.000) 3.182 1.685 ( 3.303 -1.556 0.000) 3.651 1.721 ( 3.088 -3.039 0.000) 4.333 1.779 ( -2.008 -5.333 0.000) 5.698 1.850 ( -4.320 1.029 0.000) 4.441 1.873 ( -4.144 -2.334 0.000) 4.756 1.945 ( 2.335 -2.938 0.000) 3.753 2.005 ( -3.862 2.782 0.000) 4.760 2.068 ( 0.367 -2.535 0.000) 2.561 2.098 ( 0.174 1.929 0.000) 1.937 2.100 ( 2.502 -2.479 0.000) 3.522 2.127 ( -2.727 0.039 0.000) 2.727 2.156 ( -0.983 -0.404 0.000) 1.062 2.238 ( -0.837 -4.583 0.000) 4.659 2.260 ( -0.659 -2.104 0.000) 2.205 2.272 ( 2.730 1.101 0.000) 2.944 2.299 ( 3.664 0.428 0.000) 3.689 2.348 ( -1.376 -0.805 0.000) 1.595 2.395 ( 1.742 1.031 0.000) 2.024 2.464 ( 2.782 3.270 0.000) 4.293 2.491 ( 1.377 4.306 0.000) 4.521 2.532 ( 2.834 3.150 0.000) 4.237 2.542 ( 0.914 -4.756 0.000) 4.843 2.557 ( 2.297 2.621 0.000) 3.485 2.665 ( 1.395 0.639 0.000) 1.534 2.690 ( 0.956 0.298 0.000) 1.001 2.740 ( -1.599 -0.696 0.000) 1.744 2.791 ( -5.158 4.300 0.000) 6.715 2.817 ( -2.072 1.356 0.000) 2.476 2.848 ( -1.920 2.328 0.000) 3.018 2.942 ( -5.021 -1.014 0.000) 5.123 3.008 ( -0.241 1.801 0.000) 1.817 3.041 ( -2.431 0.270 0.000) 2.446 3.128 ( -2.513 0.428 0.000) 2.549 3.154 ( 7.056 1.913 0.000) 7.311 3.213 ( 3.132 1.155 0.000) 3.338 3.307 ( -0.055 1.743 0.000) 1.744 3.313 ( 0.114 1.008 0.000) 1.015 3.322 ( -3.658 1.744 0.000) 4.053 3.359 ( 3.923 1.542 0.000) 4.215 3.449 ( -1.862 -0.466 0.000) 1.919 3.527 ( 2.537 0.588 0.000) 2.604 3.607 ( -1.884 0.096 0.000) 1.887 3.640 ( 1.770 1.197 0.000) 2.136 3.693 ( -0.698 -0.570 0.000) 0.901 3.718 ( -3.139 -4.927 0.000) 5.842 3.726 ( 0.705 -0.161 0.000) 0.723 3.887 ( 0.047 2.294 0.000) 2.295 3.913 ( 0.157 3.497 0.000) 3.500 3.939 ( 0.353 -3.255 0.000) 3.274 3.971 ( 3.332 3.671 0.000) 4.958 3.999 ( 0.981 -0.652 0.000) 1.178 4.079 ( 1.186 0.297 0.000) 1.223 4.113 ( -0.624 1.330 0.000) 1.469 4.154 ( 2.372 -0.784 0.000) 2.498 4.161 ( -2.019 0.859 0.000) 2.194 4.316 ( -2.944 -0.742 0.000) 3.036 4.318 ( 0.914 -1.776 0.000) 1.998 4.352 ( -1.131 -2.910 0.000) 3.122 4.356 ( -3.820 -1.860 0.000) 4.249 4.792 ( -2.828 -0.904 0.000) 2.969 4.797 ( -1.338 -0.739 0.000) 1.528 4.935 ( 2.940 0.915 0.000) 3.079 4.947 ( 4.928 -0.061 0.000) 4.929 5.003 ( -0.376 -0.189 0.000) 0.421 5.011 ( 1.858 0.551 0.000) 1.938 5.073 ( 0.270 -0.830 0.000) 0.873 5.084 ( 2.871 -0.852 0.000) 2.995 5.130 ( 3.241 1.765 0.000) 3.691 5.147 ( 2.151 1.839 0.000) 2.830 5.297 ( -3.765 -3.434 0.000) 5.096 5.336 ( -0.170 -2.070 0.000) 2.077 5.432 ( 0.631 -3.212 0.000) 3.273 5.537 ( -3.845 0.277 0.000) 3.855 5.576 ( -1.294 5.952 0.000) 6.091 5.597 ( 1.988 0.746 0.000) 2.123 5.796 ( 0.024 -2.954 0.000) 2.954 5.865 ( 1.131 -0.092 0.000) 1.135 5.933 ( -0.042 2.574 0.000) 2.575 5.943 ( -0.110 2.459 0.000) 2.461 6.122 ( -1.295 0.567 0.000) 1.414 6.129 ( 1.225 -0.564 0.000) 1.348 6.207 ( -0.703 -1.347 0.000) 1.519 6.319 ( -0.022 3.632 0.000) 3.632 ======================= Grid point 14 (10/42) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( -2.298 7.721 0.000) 8.056 1.163 ( 2.614 5.732 0.000) 6.300 1.174 ( 0.686 -1.518 0.000) 1.666 1.221 ( 0.910 1.195 0.000) 1.502 1.306 ( -1.986 2.660 0.000) 3.320 1.385 ( 0.213 -1.161 0.000) 1.180 1.448 ( 1.091 -4.755 0.000) 4.879 1.531 ( 2.320 -3.128 0.000) 3.895 1.536 ( -0.483 0.184 0.000) 0.517 1.543 ( 0.310 5.550 0.000) 5.559 1.608 ( -0.849 -2.896 0.000) 3.018 1.617 ( -2.255 -4.044 0.000) 4.630 1.626 ( -4.549 -2.643 0.000) 5.261 1.703 ( 1.568 1.499 0.000) 2.170 1.757 ( 0.199 1.560 0.000) 1.572 1.808 ( 0.150 -4.412 0.000) 4.415 1.900 ( 0.424 0.559 0.000) 0.701 1.932 ( -0.453 -9.784 0.000) 9.794 1.946 ( -0.788 -1.370 0.000) 1.581 1.986 ( 2.044 -0.631 0.000) 2.139 2.047 ( 0.823 0.152 0.000) 0.837 2.069 ( 1.143 1.795 0.000) 2.128 2.119 ( 0.454 -0.663 0.000) 0.804 2.166 ( -1.803 3.806 0.000) 4.211 2.193 ( -0.506 -3.193 0.000) 3.233 2.223 ( 4.980 7.474 0.000) 8.982 2.291 ( 0.254 3.563 0.000) 3.572 2.298 ( -1.790 -5.889 0.000) 6.155 2.333 ( 0.823 0.784 0.000) 1.137 2.343 ( -0.986 -1.508 0.000) 1.802 2.382 ( -1.114 5.560 0.000) 5.670 2.393 ( 0.868 -3.215 0.000) 3.330 2.413 ( -0.304 3.728 0.000) 3.741 2.422 ( -1.025 2.432 0.000) 2.639 2.561 ( -2.521 2.304 0.000) 3.416 2.567 ( -2.685 3.592 0.000) 4.484 2.692 ( 2.184 -0.250 0.000) 2.199 2.707 ( 3.222 1.268 0.000) 3.462 2.756 ( 1.173 -3.396 0.000) 3.593 2.781 ( 4.317 -6.451 0.000) 7.762 2.814 ( -1.486 -1.811 0.000) 2.343 2.814 ( -1.164 -0.302 0.000) 1.202 2.924 ( -4.308 0.099 0.000) 4.309 3.026 ( -3.071 -0.489 0.000) 3.110 3.027 ( 0.066 -2.919 0.000) 2.919 3.109 ( 0.310 0.962 0.000) 1.011 3.142 ( 1.622 1.783 0.000) 2.411 3.208 ( 2.885 1.064 0.000) 3.075 3.256 ( -5.229 1.944 0.000) 5.579 3.299 ( 1.014 0.071 0.000) 1.017 3.299 ( 0.885 0.142 0.000) 0.897 3.376 ( 2.269 -0.865 0.000) 2.429 3.466 ( -1.203 -2.606 0.000) 2.871 3.531 ( 4.647 1.635 0.000) 4.926 3.588 ( -1.996 0.825 0.000) 2.159 3.638 ( 1.582 0.016 0.000) 1.582 3.700 ( -1.252 -0.513 0.000) 1.353 3.717 ( -1.206 0.733 0.000) 1.412 3.781 ( -4.091 -3.422 0.000) 5.334 3.852 ( -1.044 -0.781 0.000) 1.304 3.893 ( 2.745 5.786 0.000) 6.404 3.907 ( 2.331 -2.650 0.000) 3.530 3.991 ( 0.674 0.097 0.000) 0.681 3.997 ( 1.072 2.148 0.000) 2.401 4.056 ( -2.687 2.910 0.000) 3.960 4.091 ( -1.214 -1.372 0.000) 1.832 4.142 ( 0.347 0.097 0.000) 0.360 4.195 ( 3.586 -1.106 0.000) 3.753 4.297 ( -3.488 -0.022 0.000) 3.488 4.342 ( 0.068 -0.571 0.000) 0.575 4.386 ( 0.253 -1.794 0.000) 1.812 4.407 ( 1.438 -2.439 0.000) 2.832 4.787 ( -2.902 -0.373 0.000) 2.926 4.800 ( -2.021 -0.670 0.000) 2.129 4.928 ( 2.618 1.363 0.000) 2.951 4.962 ( 4.665 1.348 0.000) 4.856 4.995 ( -0.514 0.662 0.000) 0.837 5.006 ( 1.085 1.288 0.000) 1.684 5.067 ( -0.743 1.637 0.000) 1.797 5.086 ( -0.092 2.189 0.000) 2.191 5.102 ( -2.627 0.976 0.000) 2.802 5.109 ( -0.644 1.978 0.000) 2.080 5.331 ( -0.767 -1.913 0.000) 2.061 5.374 ( 1.874 -1.164 0.000) 2.207 5.471 ( -1.440 4.105 0.000) 4.350 5.509 ( 0.993 -4.526 0.000) 4.633 5.525 ( -2.527 -1.260 0.000) 2.824 5.608 ( 2.696 -0.152 0.000) 2.700 5.843 ( -0.725 2.393 0.000) 2.500 5.853 ( -0.118 -3.329 0.000) 3.331 5.902 ( -0.248 2.016 0.000) 2.031 5.919 ( 0.718 -0.501 0.000) 0.875 6.107 ( -1.217 0.127 0.000) 1.223 6.142 ( 0.951 -0.046 0.000) 0.953 6.248 ( -0.254 -3.341 0.000) 3.350 6.259 ( 0.401 2.890 0.000) 2.918 ======================= Grid point 15 (11/42) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.887 ( -2.553 14.400 0.000) 14.625 0.970 ( -1.524 13.569 0.000) 13.654 1.159 ( -0.690 4.431 0.000) 4.485 1.165 ( 2.164 7.270 0.000) 7.586 1.240 ( -3.964 -0.097 0.000) 3.965 1.371 ( -1.504 1.552 0.000) 2.161 1.382 ( -0.197 9.866 0.000) 9.868 1.518 ( 0.921 4.102 0.000) 4.204 1.529 ( 4.207 0.821 0.000) 4.287 1.568 ( 1.626 2.655 0.000) 3.113 1.588 ( -1.387 2.805 0.000) 3.129 1.595 ( -2.041 0.259 0.000) 2.058 1.646 ( 0.639 0.781 0.000) 1.009 1.694 ( 0.549 0.704 0.000) 0.893 1.768 ( -2.343 5.101 0.000) 5.613 1.797 ( 2.809 -2.321 0.000) 3.644 1.840 ( -1.430 14.178 0.000) 14.250 1.970 ( 1.289 -6.127 0.000) 6.261 1.982 ( 3.874 2.966 0.000) 4.879 2.060 ( -2.381 -3.119 0.000) 3.924 2.061 ( 0.894 3.651 0.000) 3.759 2.121 ( 1.380 -0.554 0.000) 1.487 2.123 ( 1.205 -3.456 0.000) 3.661 2.155 ( 3.304 -4.946 0.000) 5.948 2.160 ( -0.156 -8.100 0.000) 8.102 2.206 ( -3.541 -1.601 0.000) 3.886 2.251 ( 0.803 8.022 0.000) 8.062 2.278 ( 0.552 6.858 0.000) 6.880 2.306 ( 1.376 -1.881 0.000) 2.331 2.364 ( -0.510 -1.641 0.000) 1.719 2.370 ( 1.151 -1.591 0.000) 1.964 2.409 ( -3.882 -3.076 0.000) 4.953 2.416 ( 0.188 3.983 0.000) 3.987 2.457 ( -3.730 -0.895 0.000) 3.836 2.460 ( -0.866 1.410 0.000) 1.655 2.493 ( -1.325 -5.853 0.000) 6.001 2.685 ( 0.057 1.665 0.000) 1.666 2.687 ( 1.222 1.988 0.000) 2.333 2.834 ( 3.846 1.785 0.000) 4.240 2.845 ( 0.323 -4.001 0.000) 4.014 2.853 ( -0.158 -2.632 0.000) 2.637 2.921 ( -4.065 -4.976 0.000) 6.425 2.939 ( 3.285 -4.916 0.000) 5.913 3.017 ( -2.150 -0.357 0.000) 2.180 3.063 ( -0.517 -0.234 0.000) 0.567 3.095 ( 5.852 0.508 0.000) 5.874 3.146 ( -1.437 -1.849 0.000) 2.342 3.204 ( -6.314 -0.822 0.000) 6.367 3.216 ( 1.970 -0.160 0.000) 1.977 3.308 ( -0.270 -1.422 0.000) 1.447 3.333 ( 1.071 -2.399 0.000) 2.627 3.408 ( 0.905 -1.526 0.000) 1.775 3.508 ( 2.257 3.206 0.000) 3.921 3.522 ( 1.846 -0.663 0.000) 1.962 3.557 ( -3.466 -1.700 0.000) 3.860 3.657 ( 2.030 -0.004 0.000) 2.030 3.697 ( -0.679 -0.103 0.000) 0.687 3.698 ( -0.596 -0.014 0.000) 0.596 3.791 ( 1.378 6.396 0.000) 6.542 3.803 ( -3.398 -2.026 0.000) 3.956 3.899 ( -0.833 -3.205 0.000) 3.311 3.923 ( 0.584 5.098 0.000) 5.132 3.982 ( 0.161 1.229 0.000) 1.240 3.993 ( 0.635 -1.768 0.000) 1.879 4.034 ( -0.679 -6.093 0.000) 6.131 4.097 ( -0.841 0.089 0.000) 0.845 4.152 ( 0.432 -0.175 0.000) 0.466 4.232 ( 2.621 -0.614 0.000) 2.692 4.274 ( -2.167 0.653 0.000) 2.263 4.337 ( 0.253 1.563 0.000) 1.583 4.405 ( 1.000 0.193 0.000) 1.018 4.453 ( 2.111 -1.091 0.000) 2.376 4.766 ( -1.832 0.876 0.000) 2.031 4.794 ( -1.494 0.076 0.000) 1.496 4.919 ( 1.376 1.227 0.000) 1.843 4.952 ( 2.813 2.990 0.000) 4.105 4.977 ( -1.617 1.149 0.000) 1.984 4.983 ( 0.970 0.943 0.000) 1.353 5.019 ( -3.971 1.967 0.000) 4.432 5.023 ( -0.427 1.662 0.000) 1.716 5.076 ( -2.413 0.118 0.000) 2.416 5.077 ( -0.010 1.398 0.000) 1.398 5.351 ( 0.515 -0.176 0.000) 0.544 5.378 ( 2.058 3.427 0.000) 3.997 5.407 ( -1.251 1.496 0.000) 1.950 5.538 ( -1.220 -1.374 0.000) 1.837 5.609 ( 0.533 -5.252 0.000) 5.279 5.629 ( 1.920 -0.228 0.000) 1.933 5.785 ( -0.510 3.180 0.000) 3.221 5.853 ( -0.047 2.783 0.000) 2.783 5.926 ( -0.222 -4.247 0.000) 4.252 5.946 ( 0.064 -2.092 0.000) 2.093 6.101 ( -0.548 0.079 0.000) 0.553 6.146 ( 0.354 -0.069 0.000) 0.361 6.224 ( 0.310 0.980 0.000) 1.027 6.322 ( 0.093 -4.497 0.000) 4.498 ======================= Grid point 16 (12/42) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.594 ( 0.000 15.933 0.000) 15.933 0.679 ( 0.000 16.789 0.000) 16.789 0.971 ( 0.000 12.824 0.000) 12.824 1.077 ( 0.000 7.002 0.000) 7.002 1.102 ( 0.000 13.852 0.000) 13.852 1.150 ( 0.000 20.503 0.000) 20.503 1.309 ( -0.000 -1.294 0.000) 1.294 1.442 ( -0.000 -0.268 0.000) 0.268 1.449 ( 0.000 7.094 0.000) 7.094 1.473 ( 0.000 5.055 0.000) 5.055 1.561 ( 0.000 2.097 0.000) 2.097 1.588 ( -0.000 -1.317 0.000) 1.317 1.629 ( 0.000 0.605 0.000) 0.605 1.675 ( 0.000 1.564 0.000) 1.564 1.705 ( 0.000 0.015 0.000) 0.015 1.741 ( -0.000 -0.833 0.000) 0.833 1.796 ( 0.000 2.873 0.000) 2.873 1.886 ( 0.000 11.781 0.000) 11.781 1.960 ( 0.000 1.050 0.000) 1.050 2.059 ( -0.000 -1.799 0.000) 1.799 2.072 ( 0.000 7.845 0.000) 7.845 2.108 ( 0.000 7.270 0.000) 7.270 2.134 ( -0.000 -0.425 0.000) 0.425 2.139 ( 0.000 2.424 0.000) 2.424 2.172 ( 0.000 0.772 0.000) 0.772 2.180 ( -0.000 -1.515 0.000) 1.515 2.297 ( 0.000 2.663 0.000) 2.663 2.307 ( -0.000 -4.959 0.000) 4.959 2.343 ( -0.000 -7.661 0.000) 7.661 2.367 ( -0.000 -3.501 0.000) 3.501 2.390 ( -0.000 -0.469 0.000) 0.469 2.396 ( -0.000 -2.176 0.000) 2.176 2.426 ( -0.000 -2.390 0.000) 2.390 2.477 ( -0.000 -1.542 0.000) 1.542 2.538 ( -0.000 -5.181 0.000) 5.181 2.645 ( -0.000 -8.624 0.000) 8.624 2.649 ( 0.000 1.676 0.000) 1.676 2.678 ( -0.000 -1.096 0.000) 1.096 2.806 ( 0.000 1.063 0.000) 1.063 2.873 ( 0.000 1.898 0.000) 1.898 2.903 ( -0.000 -2.090 0.000) 2.090 2.982 ( -0.000 -2.798 0.000) 2.798 3.013 ( -0.000 -4.575 0.000) 4.575 3.017 ( -0.000 -0.573 0.000) 0.573 3.036 ( 0.000 2.456 0.000) 2.456 3.170 ( -0.000 -1.483 0.000) 1.483 3.209 ( -0.000 -7.580 0.000) 7.580 3.226 ( -0.000 -4.346 0.000) 4.346 3.230 ( -0.000 -0.421 0.000) 0.421 3.342 ( -0.000 -2.366 0.000) 2.366 3.389 ( -0.000 -2.468 0.000) 2.468 3.443 ( -0.000 -1.806 0.000) 1.806 3.455 ( 0.000 2.741 0.000) 2.741 3.473 ( 0.000 3.389 0.000) 3.389 3.639 ( -0.000 -5.107 0.000) 5.107 3.653 ( 0.000 0.187 0.000) 0.187 3.680 ( 0.000 5.833 0.000) 5.833 3.681 ( 0.000 1.928 0.000) 1.928 3.725 ( -0.000 -2.337 0.000) 2.337 3.792 ( 0.000 2.408 0.000) 2.408 3.883 ( -0.000 -1.535 0.000) 1.535 3.935 ( 0.000 2.801 0.000) 2.801 3.953 ( -0.000 -3.918 0.000) 3.918 4.060 ( -0.000 -3.619 0.000) 3.619 4.082 ( 0.000 1.058 0.000) 1.058 4.141 ( 0.000 1.466 0.000) 1.466 4.166 ( -0.000 -6.667 0.000) 6.667 4.236 ( 0.000 2.369 0.000) 2.369 4.256 ( -0.000 -0.816 0.000) 0.816 4.287 ( 0.000 3.587 0.000) 3.587 4.398 ( 0.000 0.779 0.000) 0.779 4.464 ( 0.000 0.713 0.000) 0.713 4.737 ( 0.000 1.452 0.000) 1.452 4.780 ( 0.000 0.952 0.000) 0.952 4.890 ( 0.000 2.505 0.000) 2.505 4.898 ( 0.000 2.993 0.000) 2.993 4.951 ( 0.000 1.127 0.000) 1.127 4.955 ( 0.000 1.037 0.000) 1.037 4.988 ( 0.000 1.665 0.000) 1.665 5.001 ( 0.000 1.031 0.000) 1.031 5.073 ( -0.000 -0.753 0.000) 0.753 5.085 ( -0.000 -2.662 0.000) 2.662 5.277 ( 0.000 7.702 0.000) 7.702 5.345 ( 0.000 0.927 0.000) 0.927 5.376 ( 0.000 2.073 0.000) 2.073 5.547 ( 0.000 0.438 0.000) 0.438 5.632 ( 0.000 0.495 0.000) 0.495 5.700 ( -0.000 -4.241 0.000) 4.241 5.729 ( 0.000 2.506 0.000) 2.506 5.802 ( 0.000 2.294 0.000) 2.294 5.994 ( -0.000 -2.902 0.000) 2.902 6.005 ( -0.000 -4.108 0.000) 4.108 6.098 ( -0.000 -0.147 0.000) 0.147 6.150 ( -0.000 -0.234 0.000) 0.234 6.225 ( -0.000 -0.697 0.000) 0.697 6.408 ( -0.000 -4.559 0.000) 4.559 ======================= Grid point 19 (13/42) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.335 ( 13.264 -0.000 0.000) 13.264 0.474 ( 17.668 -0.000 0.000) 17.668 0.790 ( 4.157 -0.000 0.000) 4.157 0.866 ( 32.895 -0.000 0.000) 32.895 0.915 ( 17.711 -0.000 0.000) 17.711 1.024 ( -3.630 0.000 0.000) 3.630 1.184 ( -4.341 0.000 0.000) 4.341 1.352 ( -0.874 0.000 0.000) 0.874 1.401 ( -3.211 0.000 0.000) 3.211 1.456 ( -3.760 0.000 0.000) 3.760 1.523 ( 3.833 -0.000 0.000) 3.833 1.536 ( 0.570 -0.000 0.000) 0.570 1.562 ( -6.469 0.000 0.000) 6.469 1.637 ( -2.914 0.000 0.000) 2.914 1.640 ( -2.370 0.000 0.000) 2.370 1.698 ( -2.443 0.000 0.000) 2.443 1.712 ( -11.595 0.000 0.000) 11.595 1.771 ( -0.627 0.000 0.000) 0.627 1.773 ( -0.454 0.000 0.000) 0.454 1.834 ( -0.080 0.000 0.000) 0.080 1.837 ( 2.187 -0.000 0.000) 2.187 2.028 ( 2.965 -0.000 0.000) 2.965 2.084 ( -0.043 0.000 0.000) 0.043 2.119 ( -5.016 0.000 0.000) 5.016 2.156 ( 0.613 -0.000 0.000) 0.613 2.265 ( 3.962 -0.000 0.000) 3.962 2.278 ( 0.015 -0.000 0.000) 0.015 2.324 ( -9.897 0.000 0.000) 9.897 2.379 ( -2.242 0.000 0.000) 2.242 2.415 ( -4.974 0.000 0.000) 4.974 2.424 ( -1.254 0.000 0.000) 1.254 2.425 ( 0.607 -0.000 0.000) 0.607 2.544 ( 6.434 -0.000 0.000) 6.434 2.563 ( 3.535 -0.000 0.000) 3.535 2.564 ( 3.279 -0.000 0.000) 3.279 2.720 ( -1.989 0.000 0.000) 1.989 2.775 ( -0.476 0.000 0.000) 0.476 2.782 ( 0.600 -0.000 0.000) 0.600 2.784 ( -2.590 0.000 0.000) 2.590 2.829 ( 0.553 -0.000 0.000) 0.553 2.848 ( -5.352 0.000 0.000) 5.352 2.873 ( -0.999 0.000 0.000) 0.999 3.105 ( 5.216 -0.000 0.000) 5.216 3.127 ( -0.964 0.000 0.000) 0.964 3.169 ( 0.938 -0.000 0.000) 0.938 3.218 ( 2.638 -0.000 0.000) 2.638 3.246 ( -2.139 0.000 0.000) 2.139 3.249 ( 2.021 -0.000 0.000) 2.021 3.364 ( -0.848 0.000 0.000) 0.848 3.385 ( -2.576 0.000 0.000) 2.576 3.405 ( -1.864 0.000 0.000) 1.864 3.420 ( 0.927 -0.000 0.000) 0.927 3.529 ( -3.266 0.000 0.000) 3.266 3.534 ( 1.670 -0.000 0.000) 1.670 3.551 ( 6.189 -0.000 0.000) 6.189 3.622 ( -3.076 0.000 0.000) 3.076 3.637 ( 1.975 -0.000 0.000) 1.975 3.637 ( -4.452 0.000 0.000) 4.452 3.785 ( -6.626 0.000 0.000) 6.626 3.792 ( 6.362 -0.000 0.000) 6.362 3.922 ( 1.064 -0.000 0.000) 1.064 3.949 ( -4.654 0.000 0.000) 4.654 4.001 ( 4.085 -0.000 0.000) 4.085 4.030 ( -1.830 0.000 0.000) 1.830 4.094 ( -1.119 0.000 0.000) 1.119 4.163 ( 2.294 -0.000 0.000) 2.294 4.182 ( 2.703 -0.000 0.000) 2.703 4.202 ( -3.269 0.000 0.000) 3.269 4.240 ( -4.392 0.000 0.000) 4.392 4.259 ( -1.667 0.000 0.000) 1.667 4.301 ( -1.407 0.000 0.000) 1.407 4.311 ( 0.750 -0.000 0.000) 0.750 4.820 ( 5.908 -0.000 0.000) 5.908 4.837 ( 0.833 -0.000 0.000) 0.833 4.846 ( 3.434 -0.000 0.000) 3.434 4.853 ( 1.314 -0.000 0.000) 1.314 4.922 ( -0.735 0.000 0.000) 0.735 4.930 ( 1.467 -0.000 0.000) 1.467 4.964 ( -0.134 0.000 0.000) 0.134 5.018 ( -1.142 0.000 0.000) 1.142 5.051 ( 2.298 -0.000 0.000) 2.298 5.081 ( -2.043 0.000 0.000) 2.043 5.246 ( 8.156 -0.000 0.000) 8.156 5.297 ( -1.428 0.000 0.000) 1.428 5.326 ( 0.463 -0.000 0.000) 0.463 5.607 ( -1.369 0.000 0.000) 1.369 5.704 ( 1.260 -0.000 0.000) 1.260 5.752 ( 3.139 -0.000 0.000) 3.139 5.817 ( 4.151 -0.000 0.000) 4.151 5.841 ( 1.803 -0.000 0.000) 1.803 6.061 ( -0.131 0.000 0.000) 0.131 6.063 ( -2.272 0.000 0.000) 2.272 6.109 ( -0.238 0.000 0.000) 0.238 6.155 ( -0.066 0.000 0.000) 0.066 6.213 ( -2.101 0.000 0.000) 2.101 6.462 ( -2.008 0.000 0.000) 2.008 ======================= Grid point 20 (14/42) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( 11.325 -11.394 0.000) 16.065 0.692 ( 14.264 -10.254 0.000) 17.567 0.847 ( 2.657 -5.670 0.000) 6.262 1.031 ( -2.339 -3.590 0.000) 4.284 1.123 ( 10.498 -8.222 0.000) 13.335 1.162 ( 20.427 -8.472 0.000) 22.114 1.212 ( -0.968 -5.156 0.000) 5.246 1.362 ( -1.077 -1.120 0.000) 1.554 1.387 ( 0.107 2.771 0.000) 2.774 1.394 ( 0.429 -2.303 0.000) 2.343 1.505 ( -7.427 -0.681 0.000) 7.458 1.559 ( 2.340 2.617 0.000) 3.510 1.566 ( -2.549 0.013 0.000) 2.549 1.615 ( -11.521 -1.249 0.000) 11.589 1.655 ( -1.663 -7.977 0.000) 8.149 1.698 ( 1.512 -0.879 0.000) 1.749 1.747 ( -2.187 -9.025 0.000) 9.287 1.748 ( -0.781 -0.142 0.000) 0.794 1.811 ( 2.694 -1.745 0.000) 3.210 1.838 ( 0.282 0.081 0.000) 0.294 1.928 ( -1.671 -8.028 0.000) 8.200 2.026 ( -7.150 1.072 0.000) 7.230 2.085 ( -1.375 -1.593 0.000) 2.104 2.128 ( 0.431 -2.771 0.000) 2.804 2.183 ( 0.278 -1.448 0.000) 1.474 2.197 ( -0.680 3.536 0.000) 3.601 2.290 ( -6.553 -0.628 0.000) 6.583 2.311 ( 0.270 0.400 0.000) 0.482 2.335 ( -3.405 2.230 0.000) 4.070 2.343 ( -2.529 1.907 0.000) 3.168 2.399 ( 2.503 2.492 0.000) 3.532 2.442 ( -0.159 -0.817 0.000) 0.832 2.561 ( 2.390 1.416 0.000) 2.778 2.590 ( 3.333 0.731 0.000) 3.413 2.600 ( 5.167 -0.435 0.000) 5.186 2.677 ( -0.982 2.615 0.000) 2.794 2.731 ( 0.454 4.085 0.000) 4.110 2.749 ( -1.532 1.658 0.000) 2.258 2.790 ( -0.994 -1.989 0.000) 2.224 2.807 ( -0.583 2.883 0.000) 2.942 2.851 ( -3.729 -2.675 0.000) 4.589 2.867 ( -1.529 0.331 0.000) 1.565 3.089 ( -0.665 2.880 0.000) 2.956 3.133 ( 0.877 1.207 0.000) 1.492 3.158 ( 3.632 0.683 0.000) 3.695 3.167 ( -1.976 6.984 0.000) 7.258 3.230 ( 5.075 1.891 0.000) 5.416 3.269 ( 1.645 1.741 0.000) 2.395 3.335 ( -1.148 1.782 0.000) 2.120 3.347 ( -1.068 -1.000 0.000) 1.463 3.385 ( -2.083 1.726 0.000) 2.705 3.407 ( 0.348 1.772 0.000) 1.806 3.496 ( -1.874 2.971 0.000) 3.512 3.511 ( -1.208 -1.488 0.000) 1.917 3.594 ( -2.009 -0.450 0.000) 2.058 3.602 ( 3.144 -0.533 0.000) 3.189 3.669 ( 1.242 -1.986 0.000) 2.342 3.677 ( -1.683 -3.109 0.000) 3.535 3.750 ( -3.741 -1.786 0.000) 4.146 3.777 ( 3.170 4.170 0.000) 5.239 3.956 ( 0.745 -2.160 0.000) 2.285 3.964 ( -0.198 -2.177 0.000) 2.186 4.024 ( 5.236 0.375 0.000) 5.249 4.034 ( -1.624 -0.255 0.000) 1.644 4.069 ( -1.631 0.663 0.000) 1.760 4.154 ( -0.921 2.704 0.000) 2.857 4.176 ( -0.921 1.613 0.000) 1.858 4.183 ( 1.010 0.206 0.000) 1.031 4.201 ( 0.289 -1.452 0.000) 1.480 4.272 ( -3.696 -0.869 0.000) 3.797 4.306 ( -3.366 -1.105 0.000) 3.543 4.320 ( -1.040 -0.547 0.000) 1.176 4.805 ( 0.054 2.663 0.000) 2.664 4.809 ( 1.153 1.646 0.000) 2.009 4.884 ( 4.409 -1.876 0.000) 4.791 4.888 ( 1.819 -2.196 0.000) 2.852 4.974 ( 1.535 -3.755 0.000) 4.057 4.985 ( 2.054 -3.454 0.000) 4.018 4.989 ( 0.233 -1.303 0.000) 1.323 5.028 ( -0.776 -0.982 0.000) 1.252 5.088 ( -1.525 -3.771 0.000) 4.068 5.128 ( -1.407 -5.125 0.000) 5.315 5.258 ( 5.411 2.551 0.000) 5.982 5.309 ( 0.746 1.888 0.000) 2.030 5.330 ( 3.189 -2.031 0.000) 3.781 5.581 ( -3.170 1.378 0.000) 3.456 5.686 ( 4.018 5.679 0.000) 6.956 5.721 ( 1.152 -1.004 0.000) 1.528 5.800 ( 1.214 4.760 0.000) 4.912 5.865 ( 4.635 -0.509 0.000) 4.663 6.032 ( -2.414 1.687 0.000) 2.945 6.040 ( -0.315 1.997 0.000) 2.021 6.109 ( 0.177 -0.205 0.000) 0.271 6.149 ( -0.333 0.572 0.000) 0.662 6.198 ( -1.713 0.120 0.000) 1.717 6.433 ( -1.717 1.820 0.000) 2.502 ======================= Grid point 21 (15/42) ======================= q-point: ( 0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.849 ( 9.990 -14.089 0.000) 17.272 0.973 ( 11.736 -9.876 0.000) 15.339 1.028 ( -0.061 -12.206 0.000) 12.206 1.118 ( 0.111 -5.665 0.000) 5.666 1.263 ( -8.320 -3.809 0.000) 9.151 1.270 ( 0.352 -4.793 0.000) 4.806 1.346 ( 3.711 -5.202 0.000) 6.390 1.366 ( 0.698 -0.960 0.000) 1.187 1.374 ( 0.581 0.191 0.000) 0.612 1.465 ( -4.090 -1.883 0.000) 4.503 1.506 ( -10.130 0.591 0.000) 10.147 1.565 ( 5.587 -4.031 0.000) 6.889 1.619 ( -2.965 -3.785 0.000) 4.808 1.628 ( 8.508 -7.180 0.000) 11.133 1.718 ( 3.858 0.513 0.000) 3.892 1.741 ( -1.112 -0.767 0.000) 1.351 1.794 ( 0.487 -3.883 0.000) 3.914 1.822 ( -2.483 -0.461 0.000) 2.525 1.905 ( 1.126 -7.455 0.000) 7.539 1.946 ( -0.956 -10.242 0.000) 10.287 1.956 ( -5.896 -0.236 0.000) 5.901 2.062 ( -1.867 -6.107 0.000) 6.386 2.072 ( -3.078 4.247 0.000) 5.246 2.102 ( 0.525 -0.183 0.000) 0.556 2.199 ( -0.904 -0.084 0.000) 0.908 2.215 ( 1.180 1.545 0.000) 1.944 2.235 ( -2.723 0.356 0.000) 2.746 2.272 ( -0.702 -0.675 0.000) 0.974 2.313 ( -1.530 0.072 0.000) 1.531 2.370 ( -0.823 -5.910 0.000) 5.967 2.373 ( 4.556 2.649 0.000) 5.270 2.451 ( -0.630 -0.752 0.000) 0.982 2.539 ( -0.135 1.681 0.000) 1.687 2.570 ( 1.368 2.619 0.000) 2.954 2.581 ( 2.450 5.007 0.000) 5.574 2.635 ( 1.667 1.888 0.000) 2.518 2.700 ( 0.999 -0.304 0.000) 1.044 2.728 ( 2.112 1.073 0.000) 2.369 2.733 ( -1.209 2.928 0.000) 3.168 2.823 ( 0.106 -0.763 0.000) 0.770 2.837 ( -1.765 1.721 0.000) 2.465 2.866 ( -2.742 -0.022 0.000) 2.742 2.956 ( -5.152 9.330 0.000) 10.657 3.050 ( -1.314 2.044 0.000) 2.430 3.061 ( -2.932 4.267 0.000) 5.177 3.157 ( 1.963 3.123 0.000) 3.688 3.230 ( 7.104 1.250 0.000) 7.213 3.251 ( 2.813 1.250 0.000) 3.079 3.318 ( -0.273 0.226 0.000) 0.355 3.329 ( -1.837 1.687 0.000) 2.494 3.363 ( -0.133 2.877 0.000) 2.880 3.391 ( 1.389 -1.416 0.000) 1.984 3.439 ( -3.633 1.021 0.000) 3.773 3.544 ( 1.697 -0.856 0.000) 1.901 3.593 ( -1.481 -0.431 0.000) 1.542 3.615 ( -1.409 -1.197 0.000) 1.849 3.688 ( -0.742 0.139 0.000) 0.755 3.697 ( 1.366 0.546 0.000) 1.471 3.733 ( 1.352 1.257 0.000) 1.846 3.832 ( 0.622 -6.451 0.000) 6.480 3.965 ( 0.503 2.903 0.000) 2.946 3.979 ( -1.307 3.255 0.000) 3.507 3.986 ( 0.242 -0.469 0.000) 0.528 4.032 ( 1.859 1.579 0.000) 2.439 4.100 ( 0.483 -2.460 0.000) 2.507 4.106 ( 0.801 1.293 0.000) 1.521 4.161 ( 0.169 0.233 0.000) 0.288 4.175 ( 2.342 1.359 0.000) 2.708 4.261 ( -0.607 -3.976 0.000) 4.022 4.264 ( -4.332 -2.074 0.000) 4.803 4.297 ( -3.907 -0.927 0.000) 4.016 4.320 ( -0.859 -0.345 0.000) 0.926 4.772 ( -1.354 0.531 0.000) 1.454 4.789 ( -0.391 0.645 0.000) 0.754 4.943 ( 1.814 -1.997 0.000) 2.698 4.954 ( 4.738 -2.211 0.000) 5.228 4.998 ( -0.146 -0.016 0.000) 0.147 5.026 ( -0.001 0.272 0.000) 0.272 5.056 ( 1.637 -2.129 0.000) 2.686 5.058 ( 1.723 -3.341 0.000) 3.759 5.163 ( -1.464 -4.792 0.000) 5.011 5.199 ( 2.437 -0.622 0.000) 2.515 5.235 ( 2.201 2.773 0.000) 3.541 5.288 ( -0.836 -0.810 0.000) 1.164 5.385 ( 1.839 -2.062 0.000) 2.763 5.528 ( -3.844 1.299 0.000) 4.058 5.630 ( 1.857 2.433 0.000) 3.061 5.692 ( -0.417 6.819 0.000) 6.832 5.753 ( 0.553 -1.835 0.000) 1.916 5.890 ( 4.036 0.813 0.000) 4.117 5.976 ( -2.175 2.525 0.000) 3.332 5.991 ( -0.311 2.756 0.000) 2.773 6.121 ( 0.609 -0.797 0.000) 1.003 6.130 ( -0.717 0.955 0.000) 1.194 6.190 ( -0.885 -0.219 0.000) 0.912 6.379 ( -0.662 3.005 0.000) 3.077 ======================= Grid point 22 (16/42) ======================= q-point: ( 0.62 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.136 ( 3.898 -2.416 0.000) 4.586 1.138 ( 6.207 -9.527 0.000) 11.370 1.194 ( -0.167 -0.795 0.000) 0.812 1.275 ( 0.874 -14.179 0.000) 14.206 1.295 ( 3.382 2.520 0.000) 4.218 1.323 ( -2.054 -2.484 0.000) 3.223 1.371 ( -3.521 0.798 0.000) 3.610 1.404 ( -0.867 -7.135 0.000) 7.187 1.453 ( -5.457 -3.030 0.000) 6.242 1.490 ( -1.543 -7.687 0.000) 7.840 1.499 ( -2.496 -4.297 0.000) 4.969 1.634 ( 0.244 2.683 0.000) 2.694 1.657 ( 5.621 0.574 0.000) 5.650 1.711 ( -0.461 -1.244 0.000) 1.327 1.743 ( -2.504 -0.797 0.000) 2.628 1.763 ( 3.173 -2.327 0.000) 3.935 1.812 ( -1.396 -1.004 0.000) 1.720 1.824 ( -3.434 -3.861 0.000) 5.167 1.965 ( 0.805 -1.981 0.000) 2.138 1.967 ( -1.703 3.519 0.000) 3.909 2.073 ( 0.552 -6.057 0.000) 6.082 2.096 ( -1.690 -0.107 0.000) 1.693 2.109 ( 1.266 -2.995 0.000) 3.251 2.134 ( 1.959 -4.266 0.000) 4.694 2.138 ( -1.615 2.384 0.000) 2.879 2.221 ( -1.161 0.161 0.000) 1.172 2.260 ( 0.148 -5.609 0.000) 5.611 2.295 ( 1.295 -0.195 0.000) 1.309 2.322 ( -1.005 -0.341 0.000) 1.061 2.362 ( 3.042 1.223 0.000) 3.279 2.416 ( 1.210 1.859 0.000) 2.218 2.492 ( 1.206 4.116 0.000) 4.289 2.494 ( -0.558 3.895 0.000) 3.935 2.539 ( -0.670 -5.924 0.000) 5.962 2.548 ( 0.298 0.320 0.000) 0.437 2.588 ( 1.828 10.066 0.000) 10.231 2.685 ( 1.076 1.761 0.000) 2.064 2.703 ( 0.798 -2.407 0.000) 2.536 2.742 ( -2.208 1.270 0.000) 2.547 2.744 ( 1.605 -1.350 0.000) 2.097 2.787 ( -2.203 1.686 0.000) 2.774 2.827 ( -1.072 2.454 0.000) 2.678 2.893 ( -2.292 -1.570 0.000) 2.778 2.980 ( -2.495 1.315 0.000) 2.820 3.017 ( -1.048 0.840 0.000) 1.343 3.115 ( -0.222 1.417 0.000) 1.434 3.230 ( 4.501 3.106 0.000) 5.468 3.245 ( 1.580 1.284 0.000) 2.036 3.280 ( -2.902 3.157 0.000) 4.288 3.312 ( -0.163 0.108 0.000) 0.196 3.328 ( 2.591 1.543 0.000) 3.015 3.391 ( 1.155 1.474 0.000) 1.872 3.418 ( -2.693 -1.234 0.000) 2.963 3.571 ( 4.037 -0.417 0.000) 4.058 3.589 ( -0.812 0.089 0.000) 0.817 3.630 ( -3.175 -1.615 0.000) 3.563 3.684 ( -0.463 -0.313 0.000) 0.559 3.697 ( -0.031 -0.070 0.000) 0.077 3.731 ( 0.081 -0.731 0.000) 0.735 3.879 ( -0.623 4.042 0.000) 4.090 3.917 ( 0.294 2.354 0.000) 2.373 3.945 ( 0.476 -3.362 0.000) 3.395 4.005 ( 0.098 -1.031 0.000) 1.036 4.017 ( 2.903 1.864 0.000) 3.450 4.074 ( -1.512 1.623 0.000) 2.219 4.107 ( -0.285 2.362 0.000) 2.379 4.152 ( 0.244 0.751 0.000) 0.789 4.197 ( 3.979 -1.524 0.000) 4.260 4.264 ( -4.478 -0.128 0.000) 4.480 4.318 ( -1.438 -4.710 0.000) 4.924 4.327 ( -0.014 -0.877 0.000) 0.878 4.349 ( 0.055 -4.030 0.000) 4.030 4.764 ( -1.264 -0.383 0.000) 1.321 4.781 ( -0.752 -0.177 0.000) 0.772 4.970 ( 2.294 0.823 0.000) 2.437 4.993 ( -1.147 -0.237 0.000) 1.172 4.997 ( 2.103 0.532 0.000) 2.169 5.032 ( 1.259 -1.131 0.000) 1.692 5.082 ( 1.086 0.396 0.000) 1.156 5.107 ( 0.873 -0.934 0.000) 1.278 5.152 ( 0.148 5.169 0.000) 5.171 5.167 ( 0.871 4.131 0.000) 4.222 5.259 ( -1.628 -4.900 0.000) 5.163 5.336 ( 0.106 -3.347 0.000) 3.349 5.438 ( 0.288 -3.292 0.000) 3.304 5.499 ( -1.726 -0.128 0.000) 1.731 5.562 ( -0.657 6.361 0.000) 6.395 5.616 ( 0.812 0.159 0.000) 0.828 5.795 ( -0.051 -2.618 0.000) 2.618 5.881 ( 0.994 2.113 0.000) 2.335 5.929 ( -0.428 1.086 0.000) 1.167 5.942 ( -0.064 2.355 0.000) 2.356 6.109 ( -0.633 0.758 0.000) 0.988 6.141 ( 0.496 -0.703 0.000) 0.860 6.201 ( -0.282 -1.530 0.000) 1.556 6.319 ( 0.027 3.257 0.000) 3.258 ======================= Grid point 23 (17/42) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.106 ( 0.000 9.355 0.000) 9.355 1.186 ( -0.000 -2.298 0.000) 2.298 1.188 ( 0.000 9.947 0.000) 9.947 1.224 ( 0.000 1.525 0.000) 1.525 1.291 ( 0.000 4.086 0.000) 4.086 1.361 ( -0.000 -1.648 0.000) 1.648 1.500 ( -0.000 -3.542 0.000) 3.542 1.522 ( -0.000 -7.486 0.000) 7.486 1.545 ( 0.000 5.213 0.000) 5.213 1.550 ( -0.000 -5.229 0.000) 5.229 1.581 ( 0.000 1.341 0.000) 1.341 1.594 ( -0.000 -0.682 0.000) 0.682 1.604 ( -0.000 -4.817 0.000) 4.817 1.713 ( 0.000 1.398 0.000) 1.398 1.762 ( -0.000 -1.594 0.000) 1.594 1.801 ( -0.000 -1.364 0.000) 1.364 1.917 ( 0.000 0.752 0.000) 0.752 1.928 ( -0.000 -10.637 0.000) 10.637 1.935 ( -0.000 -6.207 0.000) 6.207 1.999 ( -0.000 -1.698 0.000) 1.698 2.055 ( 0.000 0.444 0.000) 0.444 2.067 ( 0.000 1.922 0.000) 1.922 2.145 ( -0.000 -2.885 0.000) 2.885 2.152 ( 0.000 3.770 0.000) 3.770 2.183 ( 0.000 2.139 0.000) 2.139 2.263 ( 0.000 15.269 0.000) 15.269 2.274 ( -0.000 -6.936 0.000) 6.936 2.296 ( 0.000 1.611 0.000) 1.611 2.325 ( -0.000 -1.854 0.000) 1.854 2.349 ( -0.000 -2.913 0.000) 2.913 2.379 ( -0.000 -2.032 0.000) 2.032 2.404 ( -0.000 -1.914 0.000) 1.914 2.406 ( 0.000 5.438 0.000) 5.438 2.408 ( 0.000 7.701 0.000) 7.701 2.542 ( 0.000 3.625 0.000) 3.625 2.546 ( 0.000 4.463 0.000) 4.463 2.716 ( 0.000 1.335 0.000) 1.335 2.736 ( 0.000 2.301 0.000) 2.301 2.755 ( -0.000 -5.353 0.000) 5.353 2.798 ( -0.000 -3.100 0.000) 3.100 2.809 ( -0.000 -2.612 0.000) 2.612 2.819 ( -0.000 -7.617 0.000) 7.617 2.893 ( 0.000 1.193 0.000) 1.193 3.006 ( -0.000 -0.004 0.000) 0.004 3.011 ( -0.000 -4.311 0.000) 4.311 3.107 ( -0.000 -0.707 0.000) 0.707 3.182 ( 0.000 4.604 0.000) 4.604 3.201 ( 0.000 2.265 0.000) 2.265 3.229 ( 0.000 0.831 0.000) 0.831 3.299 ( 0.000 0.636 0.000) 0.636 3.317 ( 0.000 0.230 0.000) 0.230 3.388 ( -0.000 -0.711 0.000) 0.711 3.455 ( -0.000 -3.527 0.000) 3.527 3.571 ( 0.000 2.246 0.000) 2.246 3.574 ( 0.000 1.349 0.000) 1.349 3.659 ( -0.000 -1.771 0.000) 1.771 3.688 ( 0.000 0.209 0.000) 0.209 3.691 ( -0.000 -0.407 0.000) 0.407 3.757 ( -0.000 -1.558 0.000) 1.558 3.845 ( -0.000 -1.100 0.000) 1.100 3.911 ( 0.000 5.529 0.000) 5.529 3.924 ( -0.000 -3.453 0.000) 3.453 3.998 ( 0.000 1.581 0.000) 1.581 4.011 ( 0.000 0.703 0.000) 0.703 4.030 ( 0.000 5.313 0.000) 5.313 4.078 ( -0.000 -1.865 0.000) 1.865 4.147 ( -0.000 -0.181 0.000) 0.181 4.237 ( 0.000 0.019 0.000) 0.019 4.256 ( -0.000 -1.565 0.000) 1.565 4.342 ( -0.000 -0.717 0.000) 0.717 4.388 ( -0.000 -2.567 0.000) 2.567 4.417 ( -0.000 -3.192 0.000) 3.192 4.766 ( -0.000 -0.200 0.000) 0.200 4.785 ( -0.000 -0.414 0.000) 0.414 4.950 ( 0.000 1.625 0.000) 1.625 4.988 ( 0.000 0.813 0.000) 0.813 4.990 ( 0.000 0.272 0.000) 0.272 5.046 ( 0.000 5.196 0.000) 5.196 5.055 ( 0.000 1.079 0.000) 1.079 5.065 ( 0.000 0.317 0.000) 0.317 5.082 ( 0.000 4.774 0.000) 4.774 5.106 ( 0.000 1.205 0.000) 1.205 5.327 ( -0.000 -2.621 0.000) 2.621 5.388 ( -0.000 -1.901 0.000) 1.901 5.461 ( 0.000 4.366 0.000) 4.366 5.508 ( -0.000 -1.251 0.000) 1.251 5.516 ( -0.000 -4.870 0.000) 4.870 5.626 ( -0.000 -0.640 0.000) 0.640 5.837 ( 0.000 2.614 0.000) 2.614 5.852 ( -0.000 -3.576 0.000) 3.576 5.901 ( 0.000 2.285 0.000) 2.285 5.924 ( -0.000 -0.390 0.000) 0.390 6.099 ( 0.000 0.095 0.000) 0.095 6.148 ( 0.000 0.010 0.000) 0.010 6.247 ( -0.000 -3.454 0.000) 3.454 6.262 ( 0.000 2.818 0.000) 2.818 ======================= Grid point 28 (18/42) ======================= q-point: ( 0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.499 ( 12.229 -0.000 0.000) 12.229 0.682 ( 14.880 -0.000 0.000) 14.880 0.793 ( -4.162 0.000 0.000) 4.162 0.963 ( -6.080 0.000 0.000) 6.080 1.139 ( 17.260 -0.000 0.000) 17.260 1.159 ( 0.647 -0.000 0.000) 0.647 1.267 ( 30.010 -0.000 0.000) 30.010 1.330 ( -1.805 0.000 0.000) 1.805 1.378 ( -0.619 0.000 0.000) 0.619 1.419 ( -1.992 0.000 0.000) 1.992 1.460 ( -7.872 0.000 0.000) 7.872 1.521 ( -9.456 0.000 0.000) 9.456 1.543 ( 0.670 -0.000 0.000) 0.670 1.580 ( -5.118 0.000 0.000) 5.118 1.602 ( -0.817 0.000 0.000) 0.817 1.644 ( 2.734 -0.000 0.000) 2.734 1.691 ( 0.166 -0.000 0.000) 0.166 1.750 ( -2.617 0.000 0.000) 2.617 1.768 ( -0.306 0.000 0.000) 0.306 1.831 ( -0.656 0.000 0.000) 0.656 1.866 ( 2.001 -0.000 0.000) 2.001 1.955 ( -19.632 0.000 0.000) 19.632 2.059 ( 1.913 -0.000 0.000) 1.913 2.080 ( -0.310 0.000 0.000) 0.310 2.167 ( 0.892 -0.000 0.000) 0.892 2.266 ( 0.413 -0.000 0.000) 0.413 2.269 ( -1.138 0.000 0.000) 1.138 2.290 ( 0.225 -0.000 0.000) 0.225 2.355 ( -1.325 0.000 0.000) 1.325 2.356 ( -4.420 0.000 0.000) 4.420 2.418 ( -1.084 0.000 0.000) 1.084 2.426 ( 1.283 -0.000 0.000) 1.283 2.606 ( 2.835 -0.000 0.000) 2.835 2.607 ( 3.312 -0.000 0.000) 3.312 2.631 ( 6.527 -0.000 0.000) 6.527 2.698 ( -1.133 0.000 0.000) 1.133 2.746 ( -3.323 0.000 0.000) 3.323 2.762 ( -1.384 0.000 0.000) 1.384 2.769 ( -2.436 0.000 0.000) 2.436 2.800 ( -2.196 0.000 0.000) 2.196 2.836 ( 0.492 -0.000 0.000) 0.492 2.865 ( -0.326 0.000 0.000) 0.326 3.118 ( -0.430 0.000 0.000) 0.430 3.151 ( -1.772 0.000 0.000) 1.772 3.189 ( 7.361 -0.000 0.000) 7.361 3.227 ( -0.961 0.000 0.000) 0.961 3.260 ( 1.942 -0.000 0.000) 1.942 3.281 ( 2.873 -0.000 0.000) 2.873 3.354 ( -1.964 0.000 0.000) 1.964 3.379 ( -1.756 0.000 0.000) 1.756 3.385 ( 4.003 -0.000 0.000) 4.003 3.420 ( -1.383 0.000 0.000) 1.383 3.475 ( -4.457 0.000 0.000) 4.457 3.539 ( -1.740 0.000 0.000) 1.740 3.583 ( -1.950 0.000 0.000) 1.950 3.602 ( -1.026 0.000 0.000) 1.026 3.619 ( 4.345 -0.000 0.000) 4.345 3.658 ( 1.122 -0.000 0.000) 1.122 3.693 ( -6.976 0.000 0.000) 6.976 3.880 ( 6.526 -0.000 0.000) 6.526 3.898 ( -3.092 0.000 0.000) 3.092 3.930 ( 0.283 -0.000 0.000) 0.283 4.014 ( -0.459 0.000 0.000) 0.459 4.059 ( 4.662 -0.000 0.000) 4.662 4.070 ( -2.864 0.000 0.000) 2.864 4.165 ( -2.163 0.000 0.000) 2.163 4.184 ( -4.348 0.000 0.000) 4.348 4.192 ( 2.029 -0.000 0.000) 2.029 4.207 ( 1.319 -0.000 0.000) 1.319 4.237 ( -1.710 0.000 0.000) 1.710 4.285 ( -1.040 0.000 0.000) 1.040 4.317 ( 0.244 -0.000 0.000) 0.244 4.847 ( 0.603 -0.000 0.000) 0.603 4.870 ( 1.281 -0.000 0.000) 1.281 4.885 ( 2.510 -0.000 0.000) 2.510 4.887 ( 4.522 -0.000 0.000) 4.522 4.911 ( -0.893 0.000 0.000) 0.893 4.947 ( 1.069 -0.000 0.000) 1.069 4.963 ( 0.009 -0.000 0.000) 0.009 4.993 ( -2.344 0.000 0.000) 2.344 5.056 ( -1.812 0.000 0.000) 1.812 5.065 ( 0.161 -0.000 0.000) 0.161 5.281 ( -1.040 0.000 0.000) 1.040 5.331 ( 0.257 -0.000 0.000) 0.257 5.374 ( 10.707 -0.000 0.000) 10.707 5.574 ( -4.148 0.000 0.000) 4.148 5.719 ( 0.983 -0.000 0.000) 0.983 5.788 ( 2.228 -0.000 0.000) 2.228 5.861 ( 1.228 -0.000 0.000) 1.228 5.872 ( 4.146 -0.000 0.000) 4.146 6.029 ( -2.823 0.000 0.000) 2.823 6.058 ( -0.215 0.000 0.000) 0.215 6.106 ( -0.197 0.000 0.000) 0.197 6.154 ( -0.089 0.000 0.000) 0.089 6.189 ( -1.476 0.000 0.000) 1.476 6.439 ( -1.411 0.000 0.000) 1.411 ======================= Grid point 29 (19/42) ======================= q-point: ( 0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 64 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.677 ( 9.685 -10.515 0.000) 14.296 0.821 ( -5.771 -7.020 0.000) 9.088 0.859 ( 10.986 -8.901 0.000) 14.140 0.986 ( -5.010 -6.407 0.000) 8.134 1.193 ( 2.460 -3.320 0.000) 4.133 1.241 ( -1.975 4.825 0.000) 5.214 1.295 ( 10.844 -4.211 0.000) 11.633 1.382 ( 1.420 -0.431 0.000) 1.484 1.387 ( -0.137 1.406 0.000) 1.413 1.418 ( -4.277 -0.492 0.000) 4.305 1.454 ( -12.090 -0.017 0.000) 12.090 1.538 ( -2.030 -1.187 0.000) 2.352 1.551 ( 17.743 -5.713 0.000) 18.640 1.594 ( 4.486 0.564 0.000) 4.522 1.646 ( 0.286 -8.207 0.000) 8.212 1.713 ( 0.576 -1.986 0.000) 2.067 1.731 ( -1.192 -0.844 0.000) 1.461 1.735 ( -0.160 -10.454 0.000) 10.455 1.815 ( -9.865 -1.681 0.000) 10.007 1.845 ( 0.520 2.503 0.000) 2.557 1.879 ( -6.468 -4.112 0.000) 7.664 1.904 ( -1.825 -8.284 0.000) 8.483 2.087 ( 0.447 -1.555 0.000) 1.618 2.140 ( 1.371 -4.028 0.000) 4.255 2.177 ( -1.988 4.727 0.000) 5.128 2.187 ( 0.042 -1.154 0.000) 1.155 2.255 ( 0.295 2.807 0.000) 2.823 2.296 ( -2.525 0.375 0.000) 2.552 2.303 ( -0.834 1.668 0.000) 1.865 2.323 ( -0.650 1.457 0.000) 1.596 2.432 ( 1.746 0.969 0.000) 1.997 2.433 ( -0.674 -1.290 0.000) 1.455 2.578 ( 0.489 2.479 0.000) 2.527 2.625 ( 1.714 1.660 0.000) 2.386 2.667 ( 4.923 0.982 0.000) 5.020 2.676 ( 0.417 1.815 0.000) 1.862 2.717 ( -2.709 2.748 0.000) 3.858 2.728 ( -1.365 -0.284 0.000) 1.394 2.781 ( -0.428 -2.545 0.000) 2.581 2.801 ( -0.232 3.768 0.000) 3.775 2.819 ( -1.325 -2.729 0.000) 3.033 2.855 ( -0.447 0.912 0.000) 1.016 3.085 ( 0.019 2.781 0.000) 2.781 3.112 ( -1.310 2.786 0.000) 3.078 3.145 ( -1.275 9.204 0.000) 9.291 3.230 ( 4.062 1.180 0.000) 4.229 3.275 ( 1.342 -0.216 0.000) 1.360 3.293 ( 1.650 1.141 0.000) 2.006 3.337 ( -0.638 -1.572 0.000) 1.697 3.359 ( 5.289 3.768 0.000) 6.494 3.362 ( -1.193 1.234 0.000) 1.716 3.402 ( -0.708 1.184 0.000) 1.379 3.445 ( -6.042 3.682 0.000) 7.076 3.485 ( -1.657 -3.499 0.000) 3.872 3.579 ( -0.445 -0.277 0.000) 0.524 3.643 ( 2.317 1.143 0.000) 2.584 3.666 ( -0.203 -2.875 0.000) 2.882 3.678 ( 0.188 -1.954 0.000) 1.963 3.711 ( -1.955 -5.490 0.000) 5.827 3.801 ( 0.756 4.509 0.000) 4.572 3.960 ( 0.061 -2.550 0.000) 2.551 3.977 ( 1.642 -1.888 0.000) 2.502 4.013 ( -1.705 1.355 0.000) 2.178 4.054 ( -0.591 -1.973 0.000) 2.060 4.081 ( 3.186 1.224 0.000) 3.413 4.139 ( -1.124 2.057 0.000) 2.344 4.179 ( -0.428 -2.702 0.000) 2.735 4.179 ( 0.951 1.330 0.000) 1.635 4.222 ( -3.203 0.367 0.000) 3.224 4.223 ( 2.225 -0.085 0.000) 2.226 4.264 ( -2.878 0.601 0.000) 2.940 4.316 ( -0.037 0.100 0.000) 0.107 4.804 ( -0.083 3.629 0.000) 3.630 4.815 ( 0.166 2.123 0.000) 2.129 4.903 ( 0.537 -2.401 0.000) 2.460 4.941 ( 4.077 -1.844 0.000) 4.475 4.986 ( 0.192 -1.938 0.000) 1.947 4.995 ( -1.805 -3.739 0.000) 4.151 4.999 ( 1.006 -3.366 0.000) 3.513 5.013 ( -0.095 -2.877 0.000) 2.879 5.073 ( -0.606 -1.565 0.000) 1.678 5.110 ( -1.054 -6.400 0.000) 6.486 5.278 ( -0.069 0.034 0.000) 0.077 5.317 ( 0.346 1.665 0.000) 1.700 5.419 ( 7.641 1.941 0.000) 7.883 5.527 ( -5.088 1.288 0.000) 5.249 5.722 ( 1.483 5.673 0.000) 5.864 5.732 ( 0.517 -0.890 0.000) 1.029 5.811 ( 0.397 5.497 0.000) 5.511 5.921 ( 3.628 -0.961 0.000) 3.753 5.997 ( -2.683 1.652 0.000) 3.151 6.036 ( -0.227 2.067 0.000) 2.079 6.111 ( 0.082 -0.542 0.000) 0.548 6.145 ( -0.171 0.815 0.000) 0.833 6.182 ( -0.699 -0.102 0.000) 0.706 6.418 ( -0.681 1.562 0.000) 1.704 ======================= Grid point 30 (20/42) ======================= q-point: ( 0.62 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.966 ( -0.000 -11.111 0.000) 11.111 0.970 ( -0.000 -15.721 0.000) 15.721 1.106 ( -0.000 -7.357 0.000) 7.357 1.112 ( -0.000 -12.942 0.000) 12.942 1.157 ( 0.000 2.040 0.000) 2.040 1.302 ( -0.000 -6.652 0.000) 6.652 1.366 ( 0.000 1.561 0.000) 1.561 1.384 ( 0.000 0.978 0.000) 0.978 1.389 ( -0.000 -1.523 0.000) 1.523 1.398 ( -0.000 -0.772 0.000) 0.772 1.427 ( -0.000 -2.533 0.000) 2.533 1.598 ( -0.000 -3.693 0.000) 3.693 1.603 ( -0.000 -5.267 0.000) 5.267 1.729 ( -0.000 -0.881 0.000) 0.881 1.734 ( -0.000 -1.041 0.000) 1.041 1.757 ( -0.000 -1.895 0.000) 1.895 1.783 ( -0.000 -2.494 0.000) 2.494 1.792 ( 0.000 2.732 0.000) 2.732 1.885 ( -0.000 -11.545 0.000) 11.545 1.929 ( -0.000 -2.734 0.000) 2.734 1.944 ( -0.000 -11.278 0.000) 11.278 2.048 ( -0.000 -5.883 0.000) 5.883 2.049 ( 0.000 5.856 0.000) 5.856 2.106 ( -0.000 -0.505 0.000) 0.505 2.184 ( -0.000 -0.652 0.000) 0.652 2.226 ( -0.000 -0.013 0.000) 0.013 2.228 ( 0.000 4.806 0.000) 4.806 2.261 ( -0.000 -5.545 0.000) 5.545 2.305 ( 0.000 0.861 0.000) 0.861 2.365 ( -0.000 -8.272 0.000) 8.272 2.406 ( 0.000 2.183 0.000) 2.183 2.443 ( 0.000 0.155 0.000) 0.155 2.535 ( 0.000 2.159 0.000) 2.159 2.577 ( 0.000 2.763 0.000) 2.763 2.601 ( 0.000 5.815 0.000) 5.815 2.650 ( 0.000 1.139 0.000) 1.139 2.702 ( 0.000 0.314 0.000) 0.314 2.729 ( 0.000 1.832 0.000) 1.832 2.737 ( -0.000 -0.465 0.000) 0.465 2.825 ( 0.000 2.062 0.000) 2.062 2.837 ( -0.000 -3.166 0.000) 3.166 2.846 ( 0.000 0.841 0.000) 0.841 2.914 ( 0.000 13.092 0.000) 13.092 3.039 ( 0.000 4.425 0.000) 4.425 3.040 ( 0.000 2.018 0.000) 2.018 3.169 ( 0.000 4.479 0.000) 4.479 3.275 ( 0.000 1.374 0.000) 1.374 3.278 ( 0.000 0.605 0.000) 0.605 3.312 ( 0.000 0.941 0.000) 0.941 3.338 ( 0.000 3.516 0.000) 3.516 3.372 ( 0.000 1.691 0.000) 1.691 3.384 ( -0.000 -0.716 0.000) 0.716 3.400 ( -0.000 -2.037 0.000) 2.037 3.552 ( -0.000 -3.469 0.000) 3.469 3.583 ( -0.000 -0.341 0.000) 0.341 3.608 ( 0.000 2.046 0.000) 2.046 3.682 ( -0.000 -0.001 0.000) 0.001 3.706 ( -0.000 -0.332 0.000) 0.332 3.742 ( 0.000 2.091 0.000) 2.091 3.837 ( -0.000 -7.301 0.000) 7.301 3.967 ( 0.000 3.886 0.000) 3.886 3.971 ( 0.000 2.637 0.000) 2.637 3.987 ( -0.000 -0.263 0.000) 0.263 4.040 ( 0.000 0.973 0.000) 0.973 4.104 ( -0.000 -2.428 0.000) 2.428 4.113 ( 0.000 1.761 0.000) 1.761 4.180 ( 0.000 1.931 0.000) 1.931 4.201 ( 0.000 0.768 0.000) 0.768 4.219 ( -0.000 -4.368 0.000) 4.368 4.250 ( -0.000 -0.213 0.000) 0.213 4.269 ( -0.000 -4.224 0.000) 4.224 4.316 ( -0.000 -0.231 0.000) 0.231 4.763 ( 0.000 0.923 0.000) 0.923 4.786 ( 0.000 0.968 0.000) 0.968 4.954 ( -0.000 -2.502 0.000) 2.502 4.996 ( -0.000 -2.419 0.000) 2.419 4.997 ( 0.000 0.276 0.000) 0.276 5.016 ( 0.000 0.220 0.000) 0.220 5.069 ( -0.000 -2.276 0.000) 2.276 5.070 ( -0.000 -3.248 0.000) 3.248 5.146 ( -0.000 -5.953 0.000) 5.953 5.213 ( -0.000 -2.568 0.000) 2.568 5.252 ( 0.000 3.815 0.000) 3.815 5.284 ( 0.000 0.386 0.000) 0.386 5.406 ( 0.000 0.261 0.000) 0.261 5.496 ( 0.000 0.373 0.000) 0.373 5.643 ( 0.000 2.891 0.000) 2.891 5.689 ( 0.000 7.210 0.000) 7.210 5.757 ( -0.000 -1.623 0.000) 1.623 5.938 ( 0.000 3.020 0.000) 3.020 5.941 ( 0.000 0.490 0.000) 0.490 5.989 ( 0.000 2.688 0.000) 2.688 6.125 ( -0.000 -0.598 0.000) 0.598 6.125 ( 0.000 0.782 0.000) 0.782 6.184 ( -0.000 -0.377 0.000) 0.377 6.375 ( 0.000 2.734 0.000) 2.734 ======================= Grid point 39 (21/42) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 26 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.607 ( 0.000 -0.000 0.000) 0.000 0.732 ( -0.000 0.000 0.000) 0.000 0.819 ( -0.000 0.000 0.000) 0.000 0.886 ( 0.000 -0.000 0.000) 0.000 1.172 ( -0.000 0.000 0.000) 0.000 1.318 ( 0.000 -0.000 0.000) 0.000 1.325 ( 0.000 -0.000 0.000) 0.000 1.373 ( -0.000 0.000 0.000) 0.000 1.384 ( -0.000 0.000 0.000) 0.000 1.394 ( 0.000 -0.000 0.000) 0.000 1.406 ( -0.000 0.000 0.000) 0.000 1.522 ( 0.000 -0.000 0.000) 0.000 1.543 ( 0.000 -0.000 0.000) 0.000 1.612 ( 0.000 -0.000 0.000) 0.000 1.617 ( 0.000 -0.000 0.000) 0.000 1.675 ( 0.000 -0.000 0.000) 0.000 1.679 ( -0.000 0.000 0.000) 0.000 1.692 ( 0.000 -0.000 0.000) 0.000 1.721 ( 0.000 -0.000 0.000) 0.000 1.767 ( 0.000 -0.000 0.000) 0.000 1.838 ( 0.000 -0.000 0.000) 0.000 1.880 ( 0.000 -0.000 0.000) 0.000 2.072 ( 0.000 -0.000 0.000) 0.000 2.078 ( 0.000 -0.000 0.000) 0.000 2.173 ( 0.000 -0.000 0.000) 0.000 2.260 ( 0.000 -0.000 0.000) 0.000 2.287 ( 0.000 -0.000 0.000) 0.000 2.288 ( 0.000 -0.000 0.000) 0.000 2.314 ( -0.000 0.000 0.000) 0.000 2.347 ( 0.000 -0.000 0.000) 0.000 2.409 ( 0.000 -0.000 0.000) 0.000 2.438 ( 0.000 -0.000 0.000) 0.000 2.624 ( -0.000 0.000 0.000) 0.000 2.634 ( 0.000 -0.000 0.000) 0.000 2.687 ( 0.000 -0.000 0.000) 0.000 2.694 ( 0.000 -0.000 0.000) 0.000 2.718 ( -0.000 0.000 0.000) 0.000 2.739 ( 0.000 -0.000 0.000) 0.000 2.749 ( 0.000 -0.000 0.000) 0.000 2.787 ( 0.000 -0.000 0.000) 0.000 2.840 ( 0.000 -0.000 0.000) 0.000 2.863 ( 0.000 -0.000 0.000) 0.000 3.116 ( 0.000 -0.000 0.000) 0.000 3.138 ( 0.000 -0.000 0.000) 0.000 3.221 ( -0.000 0.000 0.000) 0.000 3.251 ( 0.000 -0.000 0.000) 0.000 3.269 ( 0.000 -0.000 0.000) 0.000 3.305 ( 0.000 -0.000 0.000) 0.000 3.341 ( -0.000 0.000 0.000) 0.000 3.367 ( -0.000 0.000 0.000) 0.000 3.399 ( 0.000 -0.000 0.000) 0.000 3.429 ( -0.000 0.000 0.000) 0.000 3.440 ( 0.000 -0.000 0.000) 0.000 3.507 ( 0.000 -0.000 0.000) 0.000 3.576 ( 0.000 -0.000 0.000) 0.000 3.605 ( 0.000 -0.000 0.000) 0.000 3.637 ( 0.000 -0.000 0.000) 0.000 3.653 ( -0.000 0.000 0.000) 0.000 3.661 ( 0.000 -0.000 0.000) 0.000 3.877 ( 0.000 -0.000 0.000) 0.000 3.929 ( 0.000 -0.000 0.000) 0.000 3.932 ( 0.000 -0.000 0.000) 0.000 4.026 ( -0.000 0.000 0.000) 0.000 4.030 ( 0.000 -0.000 0.000) 0.000 4.103 ( -0.000 0.000 0.000) 0.000 4.142 ( 0.000 -0.000 0.000) 0.000 4.151 ( 0.000 -0.000 0.000) 0.000 4.210 ( 0.000 -0.000 0.000) 0.000 4.215 ( 0.000 -0.000 0.000) 0.000 4.220 ( 0.000 -0.000 0.000) 0.000 4.278 ( 0.000 -0.000 0.000) 0.000 4.318 ( 0.000 -0.000 0.000) 0.000 4.851 ( 0.000 -0.000 0.000) 0.000 4.880 ( 0.000 -0.000 0.000) 0.000 4.903 ( -0.000 0.000 0.000) 0.000 4.903 ( 0.000 -0.000 0.000) 0.000 4.924 ( 0.000 -0.000 0.000) 0.000 4.954 ( 0.000 -0.000 0.000) 0.000 4.964 ( 0.000 -0.000 0.000) 0.000 4.970 ( 0.000 -0.000 0.000) 0.000 5.042 ( -0.000 0.000 0.000) 0.000 5.065 ( 0.000 -0.000 0.000) 0.000 5.274 ( 0.000 -0.000 0.000) 0.000 5.333 ( 0.000 -0.000 0.000) 0.000 5.486 ( -0.000 0.000 0.000) 0.000 5.507 ( 0.000 -0.000 0.000) 0.000 5.725 ( 0.000 -0.000 0.000) 0.000 5.803 ( 0.000 -0.000 0.000) 0.000 5.869 ( 0.000 -0.000 0.000) 0.000 5.904 ( 0.000 -0.000 0.000) 0.000 6.006 ( 0.000 -0.000 0.000) 0.000 6.057 ( 0.000 -0.000 0.000) 0.000 6.105 ( 0.000 -0.000 0.000) 0.000 6.153 ( 0.000 -0.000 0.000) 0.000 6.179 ( 0.000 -0.000 0.000) 0.000 6.429 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 69 (22/42) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.286 ( 0.000 0.000 12.078) 12.078 0.351 ( 0.000 0.000 14.186) 14.186 0.522 ( 0.000 0.000 -8.233) 8.233 0.604 ( 0.000 0.000 -7.664) 7.664 0.695 ( 0.000 0.000 28.680) 28.680 1.096 ( 0.000 0.000 -0.804) 0.804 1.323 ( 0.000 0.000 -6.023) 6.023 1.328 ( 0.000 0.000 -2.451) 2.451 1.379 ( 0.000 0.000 -6.574) 6.574 1.402 ( 0.000 0.000 4.869) 4.869 1.429 ( 0.000 0.000 -11.526) 11.526 1.535 ( 0.000 0.000 -6.350) 6.350 1.676 ( 0.000 0.000 4.925) 4.925 1.692 ( 0.000 0.000 -0.005) 0.005 1.705 ( 0.000 0.000 -1.300) 1.300 1.730 ( 0.000 0.000 1.724) 1.724 1.740 ( 0.000 0.000 2.296) 2.296 1.810 ( 0.000 0.000 -2.686) 2.686 1.810 ( 0.000 0.000 3.038) 3.038 1.872 ( 0.000 0.000 -2.452) 2.452 1.932 ( 0.000 0.000 6.290) 6.290 2.050 ( 0.000 0.000 0.862) 0.862 2.081 ( 0.000 0.000 -5.984) 5.984 2.097 ( 0.000 0.000 -3.002) 3.002 2.126 ( 0.000 0.000 10.560) 10.560 2.219 ( 0.000 0.000 4.442) 4.442 2.332 ( 0.000 0.000 3.605) 3.605 2.355 ( 0.000 0.000 -4.842) 4.842 2.378 ( 0.000 0.000 -8.891) 8.891 2.405 ( 0.000 0.000 -2.937) 2.937 2.431 ( 0.000 0.000 3.634) 3.634 2.447 ( 0.000 0.000 0.964) 0.964 2.474 ( 0.000 0.000 -1.366) 1.366 2.518 ( 0.000 0.000 -2.371) 2.371 2.564 ( 0.000 0.000 3.274) 3.274 2.662 ( 0.000 0.000 -5.486) 5.486 2.785 ( 0.000 0.000 2.839) 2.839 2.802 ( 0.000 0.000 3.196) 3.196 2.817 ( 0.000 0.000 0.609) 0.609 2.867 ( 0.000 0.000 -2.146) 2.146 2.867 ( 0.000 0.000 3.594) 3.594 3.011 ( 0.000 0.000 -9.849) 9.849 3.029 ( 0.000 0.000 3.320) 3.320 3.066 ( 0.000 0.000 -0.316) 0.316 3.070 ( 0.000 0.000 2.005) 2.005 3.127 ( 0.000 0.000 -2.193) 2.193 3.287 ( 0.000 0.000 3.768) 3.768 3.341 ( 0.000 0.000 -0.829) 0.829 3.362 ( 0.000 0.000 -0.378) 0.378 3.379 ( 0.000 0.000 -1.288) 1.288 3.417 ( 0.000 0.000 1.576) 1.576 3.447 ( 0.000 0.000 3.049) 3.049 3.465 ( 0.000 0.000 -1.758) 1.758 3.511 ( 0.000 0.000 -2.309) 2.309 3.684 ( 0.000 0.000 2.029) 2.029 3.715 ( 0.000 0.000 13.750) 13.750 3.732 ( 0.000 0.000 -1.746) 1.746 3.774 ( 0.000 0.000 2.669) 2.669 3.844 ( 0.000 0.000 0.668) 0.668 3.845 ( 0.000 0.000 0.817) 0.817 3.872 ( 0.000 0.000 -5.067) 5.067 3.975 ( 0.000 0.000 -8.567) 8.567 4.024 ( 0.000 0.000 2.695) 2.695 4.080 ( 0.000 0.000 -1.851) 1.851 4.109 ( 0.000 0.000 4.404) 4.404 4.149 ( 0.000 0.000 1.069) 1.069 4.190 ( 0.000 0.000 -2.475) 2.475 4.224 ( 0.000 0.000 -4.586) 4.586 4.261 ( 0.000 0.000 0.974) 0.974 4.298 ( 0.000 0.000 -1.809) 1.809 4.303 ( 0.000 0.000 0.515) 0.515 4.313 ( 0.000 0.000 -0.413) 0.413 4.698 ( 0.000 0.000 -0.050) 0.050 4.716 ( 0.000 0.000 -1.502) 1.502 4.843 ( 0.000 0.000 0.851) 0.851 4.845 ( 0.000 0.000 0.601) 0.601 4.914 ( 0.000 0.000 0.461) 0.461 4.926 ( 0.000 0.000 -0.470) 0.470 4.936 ( 0.000 0.000 0.443) 0.443 4.945 ( 0.000 0.000 -0.348) 0.348 5.007 ( 0.000 0.000 2.590) 2.590 5.046 ( 0.000 0.000 -0.744) 0.744 5.122 ( 0.000 0.000 0.961) 0.961 5.155 ( 0.000 0.000 -1.648) 1.648 5.317 ( 0.000 0.000 -0.024) 0.024 5.318 ( 0.000 0.000 -0.113) 0.113 5.655 ( 0.000 0.000 3.214) 3.214 5.718 ( 0.000 0.000 1.032) 1.032 5.738 ( 0.000 0.000 -3.551) 3.551 5.744 ( 0.000 0.000 -1.067) 1.067 6.075 ( 0.000 0.000 0.870) 0.870 6.089 ( 0.000 0.000 -0.326) 0.326 6.123 ( 0.000 0.000 0.867) 0.867 6.145 ( 0.000 0.000 -0.864) 0.864 6.443 ( 0.000 0.000 1.370) 1.370 6.477 ( 0.000 0.000 -1.360) 1.360 ======================= Grid point 70 (23/42) ======================= q-point: ( 0.12 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.480 ( 4.845 -13.682 8.157) 16.650 0.516 ( 5.007 -9.963 12.027) 16.401 0.658 ( 2.672 -11.087 -6.670) 13.212 0.759 ( 5.237 -11.418 -8.068) 14.929 0.865 ( 5.134 -16.531 15.868) 23.482 1.071 ( -0.407 -0.672 -1.157) 1.399 1.278 ( -0.559 -0.610 -0.770) 1.130 1.342 ( -1.581 -1.671 -2.449) 3.360 1.413 ( -2.679 -2.342 0.533) 3.598 1.448 ( 0.501 -3.918 -2.540) 4.696 1.454 ( -0.600 -2.613 -5.183) 5.835 1.530 ( 1.658 0.847 -4.862) 5.207 1.690 ( -1.425 -1.290 2.702) 3.316 1.701 ( 1.179 -0.870 0.404) 1.520 1.725 ( -2.806 0.150 1.299) 3.095 1.730 ( 1.906 -1.920 -0.904) 2.852 1.754 ( -2.504 -3.124 3.732) 5.473 1.798 ( 2.222 -1.915 3.905) 4.884 1.846 ( -3.598 -3.332 -3.017) 5.757 1.889 ( 1.311 -2.628 -3.066) 4.245 1.980 ( -0.522 -4.731 4.914) 6.841 2.076 ( -2.013 -2.520 0.743) 3.310 2.100 ( -0.745 -1.526 -2.695) 3.185 2.148 ( -1.484 -2.537 0.682) 3.018 2.161 ( -0.304 -2.317 0.200) 2.345 2.222 ( 1.218 0.812 3.791) 4.063 2.299 ( -1.232 2.788 2.152) 3.731 2.336 ( -1.376 2.227 -3.300) 4.212 2.352 ( -1.346 0.643 -5.541) 5.739 2.383 ( 2.622 2.502 -2.056) 4.167 2.429 ( -1.683 1.078 1.203) 2.333 2.454 ( -0.843 1.934 0.992) 2.331 2.474 ( 1.808 -0.139 -0.499) 1.881 2.498 ( 2.709 0.101 -0.875) 2.848 2.560 ( 0.381 1.546 1.104) 1.937 2.642 ( 1.696 2.334 -4.422) 5.280 2.764 ( 0.305 1.509 0.984) 1.827 2.776 ( -0.370 2.008 3.879) 4.383 2.787 ( -0.241 3.001 0.120) 3.013 2.863 ( -0.566 0.525 -3.555) 3.638 2.889 ( -0.514 -1.427 4.221) 4.485 2.996 ( -3.295 0.879 -1.891) 3.900 3.015 ( -1.303 0.804 -0.351) 1.571 3.055 ( -0.069 2.173 -1.051) 2.414 3.057 ( -0.239 0.947 -2.089) 2.306 3.086 ( 1.425 2.862 -3.124) 4.470 3.252 ( -0.247 2.560 2.663) 3.702 3.289 ( -1.586 3.819 -0.758) 4.204 3.342 ( 3.092 3.254 0.809) 4.561 3.383 ( 0.699 1.437 -1.705) 2.337 3.398 ( -0.218 1.973 0.759) 2.125 3.418 ( -4.960 0.264 0.465) 4.989 3.476 ( 4.042 0.510 1.114) 4.224 3.521 ( 1.509 -1.656 -1.950) 2.971 3.671 ( -2.131 0.987 2.673) 3.558 3.698 ( -2.163 1.807 6.862) 7.418 3.733 ( -0.000 2.138 4.450) 4.937 3.735 ( -0.076 -1.101 -0.539) 1.229 3.746 ( -1.443 3.523 1.549) 4.110 3.840 ( 0.987 0.223 2.154) 2.380 3.890 ( 0.370 -3.019 0.275) 3.054 3.962 ( 1.023 2.904 2.972) 4.279 3.991 ( -1.499 -0.970 -6.189) 6.441 4.022 ( 0.446 3.242 -1.820) 3.745 4.114 ( -0.129 -0.773 2.741) 2.851 4.141 ( 0.010 2.859 2.246) 3.635 4.187 ( -0.532 -1.308 -0.247) 1.433 4.214 ( -1.064 0.274 -2.524) 2.753 4.224 ( 0.267 -1.111 -1.709) 2.056 4.226 ( -0.905 1.152 -2.054) 2.523 4.379 ( -1.572 -2.528 0.581) 3.033 4.405 ( -2.901 -2.123 -1.624) 3.945 4.718 ( 2.544 -0.990 0.128) 2.733 4.739 ( 2.475 -1.046 -1.588) 3.121 4.859 ( 0.067 -1.317 0.818) 1.552 4.864 ( -0.035 -1.625 0.383) 1.670 4.944 ( 1.073 -0.905 0.233) 1.423 4.945 ( 0.185 -1.425 0.255) 1.459 4.967 ( 3.385 -1.006 0.907) 3.646 4.996 ( 1.796 -1.212 -0.362) 2.196 5.092 ( 2.334 0.427 0.703) 2.475 5.130 ( 0.873 2.472 -1.502) 3.021 5.155 ( 0.217 -8.351 2.419) 8.697 5.270 ( 0.041 -11.916 -8.018) 14.363 5.333 ( 0.120 -1.618 -0.175) 1.632 5.340 ( 3.928 -3.636 -2.272) 5.815 5.654 ( -0.365 0.178 2.727) 2.757 5.718 ( -0.217 0.294 -0.726) 0.813 5.729 ( 1.153 0.909 -1.037) 1.797 5.751 ( 1.622 -0.325 -1.330) 2.123 6.052 ( -0.182 2.282 0.677) 2.387 6.064 ( -0.447 2.450 -0.301) 2.509 6.119 ( -0.027 0.336 0.874) 0.937 6.140 ( -0.108 0.317 -0.873) 0.935 6.362 ( -1.568 4.653 5.315) 7.236 6.446 ( -1.049 3.101 -2.559) 4.155 ======================= Grid point 71 (24/42) ======================= q-point: ( 0.25 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.719 ( 4.205 -11.061 7.493) 14.006 0.790 ( 5.133 -14.225 5.186) 15.987 0.901 ( 1.688 -12.084 -5.588) 13.420 0.945 ( 3.412 -6.547 -9.404) 11.956 1.197 ( 3.259 -10.549 2.014) 11.223 1.223 ( 3.160 -12.780 0.111) 13.165 1.363 ( 1.065 -6.824 4.325) 8.149 1.389 ( -1.648 -5.920 0.075) 6.146 1.439 ( -2.088 -2.056 -0.405) 2.958 1.491 ( -0.412 -1.835 0.837) 2.058 1.507 ( 0.105 -2.437 -2.285) 3.342 1.550 ( 2.651 -2.291 -1.794) 3.936 1.678 ( -4.708 -0.158 2.201) 5.199 1.711 ( -2.676 -1.369 1.378) 3.306 1.741 ( 1.520 -1.316 1.073) 2.279 1.763 ( 1.603 -0.272 -0.157) 1.633 1.791 ( 1.626 -1.566 1.656) 2.800 1.855 ( -3.891 -2.800 -2.730) 5.517 1.945 ( -0.080 -10.282 4.072) 11.060 2.023 ( -2.111 -8.991 -1.969) 9.443 2.056 ( -1.820 -1.907 -0.065) 2.637 2.086 ( -1.658 -0.154 -1.309) 2.118 2.126 ( -2.394 -1.353 2.390) 3.643 2.151 ( -3.024 0.077 0.610) 3.086 2.179 ( -0.647 -1.760 -1.538) 2.426 2.210 ( 0.914 1.493 1.985) 2.647 2.226 ( -2.471 2.469 -4.229) 5.485 2.285 ( -0.603 4.057 -0.800) 4.179 2.314 ( 1.897 2.365 -1.146) 3.241 2.353 ( 2.946 1.890 -0.980) 3.635 2.389 ( -1.522 0.958 0.883) 2.003 2.399 ( -2.572 2.246 0.123) 3.417 2.478 ( 3.736 1.310 1.425) 4.207 2.499 ( 2.733 1.975 -0.725) 3.450 2.542 ( 2.351 2.475 1.148) 3.602 2.609 ( 1.409 2.928 -3.101) 4.492 2.705 ( 0.266 2.777 2.472) 3.727 2.737 ( -0.370 1.976 3.225) 3.800 2.758 ( -0.568 -0.109 -0.765) 0.959 2.844 ( -0.043 1.061 -4.128) 4.263 2.889 ( -2.044 0.972 2.144) 3.117 2.943 ( -2.676 1.883 -0.526) 3.314 2.992 ( 0.429 4.400 -0.667) 4.471 3.014 ( 1.071 0.104 -1.915) 2.196 3.023 ( -1.649 0.738 -3.178) 3.655 3.048 ( -1.438 2.050 -3.247) 4.100 3.206 ( 0.783 2.442 0.927) 2.727 3.215 ( 0.239 3.220 0.264) 3.239 3.302 ( 4.578 3.289 0.731) 5.684 3.333 ( 0.605 3.299 -1.624) 3.727 3.360 ( -0.953 1.456 1.287) 2.164 3.392 ( -3.696 0.064 -1.091) 3.854 3.500 ( 0.308 -0.952 2.549) 2.738 3.568 ( -0.547 -2.268 -3.423) 4.143 3.629 ( -0.150 3.177 0.938) 3.316 3.639 ( -3.281 0.312 2.066) 3.890 3.709 ( 0.348 0.290 5.048) 5.068 3.753 ( 1.509 -1.407 6.075) 6.416 3.783 ( 0.134 -3.521 -1.159) 3.709 3.840 ( 0.533 0.311 2.412) 2.490 3.926 ( 1.477 0.558 2.186) 2.697 3.955 ( 1.260 -0.725 0.576) 1.564 3.966 ( 1.509 0.078 -0.340) 1.549 4.015 ( -0.602 -0.023 -4.266) 4.308 4.066 ( -0.657 3.929 0.601) 4.028 4.110 ( -1.831 4.266 -2.304) 5.183 4.141 ( 0.902 0.344 1.224) 1.559 4.206 ( -0.399 0.783 -2.514) 2.663 4.251 ( -0.124 -2.496 0.300) 2.517 4.278 ( -0.991 -3.364 -0.709) 3.578 4.388 ( -2.652 -0.668 0.376) 2.760 4.409 ( -3.680 -0.954 -1.402) 4.052 4.759 ( 2.873 -1.321 0.225) 3.170 4.777 ( 2.194 -1.189 -1.188) 2.764 4.886 ( -0.926 -1.682 0.415) 1.965 4.894 ( -1.160 -1.703 -0.232) 2.074 4.974 ( 2.583 -0.738 0.298) 2.703 4.977 ( 3.026 -0.821 -0.026) 3.136 5.006 ( 1.751 -1.424 0.927) 2.440 5.033 ( 1.149 -1.732 -0.463) 2.130 5.077 ( 3.885 1.995 0.150) 4.370 5.094 ( 2.652 1.578 -0.600) 3.144 5.305 ( -3.025 -5.819 2.491) 7.015 5.330 ( -2.624 -1.945 -0.201) 3.272 5.383 ( 1.937 -3.396 1.610) 4.228 5.481 ( 2.884 -3.963 -5.860) 7.640 5.637 ( -1.976 0.925 1.678) 2.753 5.678 ( -0.915 3.052 -1.676) 3.600 5.750 ( 1.659 -1.661 1.114) 2.598 5.780 ( 2.103 -1.547 -1.649) 3.088 5.997 ( -0.186 3.320 0.159) 3.329 6.001 ( -0.422 3.788 -0.181) 3.816 6.117 ( 0.052 -0.263 0.882) 0.922 6.136 ( -0.303 -0.085 -0.771) 0.833 6.285 ( -1.039 2.899 4.349) 5.329 6.370 ( -0.910 4.069 -2.802) 5.024 ======================= Grid point 72 (25/42) ======================= q-point: ( 0.38 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.960 ( 4.989 -10.812 2.035) 12.081 1.039 ( 2.580 -8.029 0.252) 8.437 1.072 ( 3.545 -8.082 -3.306) 9.424 1.129 ( 1.575 -8.296 -2.982) 8.956 1.315 ( 1.242 -0.444 3.154) 3.419 1.384 ( -0.154 -5.739 -0.308) 5.750 1.439 ( -5.447 -1.088 -0.850) 5.619 1.478 ( -2.922 -5.817 -0.517) 6.530 1.516 ( 2.737 -3.854 1.529) 4.968 1.522 ( 1.329 -3.015 0.535) 3.338 1.575 ( 0.919 -4.399 -1.251) 4.665 1.609 ( 3.799 0.116 -1.297) 4.016 1.661 ( -2.163 0.285 1.782) 2.817 1.702 ( -4.585 0.962 -1.431) 4.899 1.739 ( -1.160 1.391 3.681) 4.102 1.809 ( -1.309 -5.586 -0.147) 5.739 1.869 ( 1.705 -4.063 0.242) 4.413 1.910 ( -2.428 -3.458 -1.762) 4.578 1.967 ( -3.334 5.860 2.070) 7.053 2.018 ( -1.087 4.147 -2.211) 4.824 2.085 ( -3.829 3.149 1.253) 5.114 2.101 ( -1.490 3.376 -0.124) 3.692 2.124 ( -0.422 -5.231 2.665) 5.886 2.156 ( -1.324 -2.212 0.541) 2.634 2.185 ( 1.690 -1.829 1.188) 2.759 2.205 ( -0.778 -3.574 -1.646) 4.011 2.226 ( 0.503 -2.342 -1.005) 2.598 2.274 ( 2.099 0.422 -2.165) 3.045 2.309 ( 0.556 -2.817 3.584) 4.592 2.363 ( -1.087 0.069 -0.581) 1.235 2.371 ( 0.152 0.596 0.228) 0.656 2.400 ( 2.699 -3.723 -2.840) 5.405 2.459 ( 2.261 3.506 -0.420) 4.193 2.463 ( 2.772 3.430 -1.013) 4.525 2.515 ( 2.519 2.599 2.042) 4.156 2.541 ( 2.981 2.140 0.511) 3.705 2.694 ( -0.638 0.014 0.927) 1.125 2.704 ( -1.167 0.455 1.363) 1.851 2.778 ( 0.524 -1.261 -0.014) 1.365 2.829 ( -3.037 2.853 0.746) 4.233 2.847 ( 1.376 -0.803 -3.190) 3.565 2.860 ( -2.637 4.452 -1.914) 5.517 2.914 ( -0.666 3.677 0.494) 3.769 2.990 ( -3.502 2.373 -3.553) 5.525 3.019 ( -1.191 -1.723 -0.672) 2.199 3.039 ( 2.599 -0.165 -1.807) 3.170 3.175 ( 0.375 1.156 -0.292) 1.250 3.183 ( 1.363 1.264 -0.401) 1.902 3.282 ( 3.088 1.371 -0.199) 3.385 3.289 ( 2.855 2.146 -0.500) 3.606 3.325 ( -1.277 1.698 1.557) 2.634 3.361 ( -3.291 0.924 -1.306) 3.659 3.504 ( -2.702 -0.548 2.128) 3.483 3.550 ( -0.548 2.847 -0.384) 2.925 3.607 ( 0.467 -0.227 -0.774) 0.932 3.637 ( -0.157 -0.317 -0.463) 0.582 3.721 ( -0.227 -1.437 5.146) 5.348 3.786 ( 0.009 -0.986 6.757) 6.828 3.819 ( -3.305 -1.617 0.384) 3.699 3.872 ( 0.764 -2.986 -1.036) 3.252 3.927 ( -0.560 0.095 0.795) 0.977 3.949 ( 1.413 3.444 2.504) 4.486 3.966 ( 2.597 1.613 1.787) 3.541 3.991 ( 0.123 1.906 -0.713) 2.039 4.036 ( 2.498 -0.151 -1.534) 2.935 4.050 ( 1.110 -0.164 -4.668) 4.801 4.143 ( 0.057 0.245 0.747) 0.789 4.178 ( -1.760 1.406 -1.623) 2.776 4.296 ( 1.087 -1.932 0.163) 2.223 4.320 ( -0.206 -1.469 -1.303) 1.974 4.382 ( -3.018 -0.641 0.308) 3.101 4.396 ( -3.567 -0.173 -0.816) 3.663 4.796 ( 1.767 -0.960 0.071) 2.012 4.805 ( 1.057 -0.687 -0.638) 1.413 4.900 ( -0.264 -0.293 -0.179) 0.434 4.905 ( -1.422 -0.441 -0.588) 1.601 4.996 ( 1.435 -0.169 0.260) 1.468 4.999 ( 1.650 -0.039 -0.096) 1.653 5.050 ( 2.144 -1.962 0.708) 2.991 5.068 ( 0.629 -1.676 -0.680) 1.914 5.091 ( 4.250 -0.297 0.967) 4.369 5.108 ( 3.242 -0.186 -0.479) 3.282 5.340 ( -1.982 -1.018 0.109) 2.231 5.345 ( -2.929 -1.434 -0.220) 3.268 5.456 ( 1.686 -2.712 2.961) 4.355 5.530 ( 2.072 -0.574 -2.873) 3.588 5.596 ( -3.323 1.522 0.471) 3.685 5.601 ( -2.026 4.048 0.126) 4.528 5.800 ( 1.208 -2.477 0.678) 2.838 5.827 ( 1.205 -2.044 -1.711) 2.925 5.930 ( -0.129 3.355 0.096) 3.358 5.938 ( -0.266 2.732 -0.484) 2.787 6.129 ( 0.028 -0.826 0.891) 1.215 6.141 ( -0.338 -0.579 -0.057) 0.673 6.241 ( -0.514 1.189 2.155) 2.515 6.295 ( -0.224 3.519 -2.089) 4.099 ======================= Grid point 73 (26/42) ======================= q-point: (-0.50 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 52 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 0.442 -1.355 -1.916) 2.388 1.108 ( -0.442 1.355 -1.916) 2.388 1.206 ( 0.053 -2.202 1.234) 2.525 1.206 ( -0.053 2.202 1.234) 2.525 1.336 ( 2.712 -2.897 -0.796) 4.048 1.336 ( -2.712 2.897 -0.796) 4.048 1.498 ( -0.955 -2.552 1.057) 2.923 1.498 ( 0.955 2.552 1.057) 2.923 1.590 ( 1.499 -2.397 2.578) 3.826 1.590 ( -1.499 2.397 2.578) 3.826 1.621 ( 1.726 -3.110 -0.335) 3.573 1.621 ( -1.726 3.110 -0.335) 3.573 1.646 ( -2.256 -1.803 -1.522) 3.265 1.646 ( 2.256 1.803 -1.522) 3.265 1.771 ( 3.520 -5.146 -0.436) 6.250 1.771 ( -3.520 5.146 -0.436) 6.250 1.904 ( -0.524 -3.742 -2.008) 4.279 1.904 ( 0.524 3.742 -2.008) 4.279 1.940 ( -2.606 -1.120 0.052) 2.837 1.940 ( 2.606 1.120 0.052) 2.837 2.051 ( -1.095 -0.780 0.414) 1.406 2.051 ( 1.095 0.780 0.414) 1.406 2.185 ( -1.924 -0.993 1.673) 2.736 2.185 ( 1.924 0.993 1.673) 2.736 2.215 ( -1.927 -1.806 0.361) 2.665 2.215 ( 1.927 1.806 0.361) 2.665 2.294 ( 0.375 -3.747 1.601) 4.092 2.294 ( -0.375 3.747 1.601) 4.092 2.348 ( 0.759 -4.860 -1.070) 5.033 2.348 ( -0.759 4.860 -1.070) 5.033 2.393 ( -0.810 -2.175 0.149) 2.325 2.393 ( 0.810 2.175 0.149) 2.325 2.431 ( -0.923 -2.853 1.340) 3.284 2.431 ( 0.923 2.853 1.340) 3.284 2.534 ( -1.196 -2.278 -3.044) 3.986 2.534 ( 1.196 2.278 -3.044) 3.986 2.710 ( -0.282 -1.665 1.745) 2.429 2.710 ( 0.282 1.665 1.745) 2.429 2.758 ( -0.327 -1.905 0.202) 1.944 2.758 ( 0.327 1.905 0.202) 1.944 2.839 ( 1.212 -2.024 1.848) 2.997 2.839 ( -1.212 2.024 1.848) 2.997 2.918 ( 3.078 -2.719 -4.585) 6.155 2.918 ( -3.078 2.719 -4.585) 6.155 3.043 ( -2.050 -1.493 -1.048) 2.744 3.043 ( 2.050 1.493 -1.048) 2.744 3.170 ( -1.026 -0.551 -1.005) 1.538 3.170 ( 1.026 0.551 -1.005) 1.538 3.286 ( -2.048 0.250 1.115) 2.345 3.286 ( 2.048 -0.250 1.115) 2.345 3.315 ( -4.460 1.054 -0.967) 4.684 3.315 ( 4.460 -1.054 -0.967) 4.684 3.507 ( -1.893 -1.655 1.314) 2.837 3.507 ( 1.893 1.655 1.314) 2.837 3.624 ( -0.418 -1.019 -2.146) 2.412 3.624 ( 0.418 1.019 -2.146) 2.412 3.758 ( 0.477 -2.342 5.414) 5.918 3.758 ( -0.477 2.342 5.414) 5.918 3.870 ( -2.290 -4.769 0.894) 5.365 3.870 ( 2.290 4.769 0.894) 5.365 3.912 ( -1.123 -2.021 2.355) 3.301 3.912 ( 1.123 2.021 2.355) 3.301 3.975 ( -0.510 -1.944 -1.755) 2.668 3.975 ( 0.510 1.944 -1.755) 2.668 4.061 ( -1.222 0.220 -1.172) 1.707 4.061 ( 1.222 -0.220 -1.172) 1.707 4.144 ( -0.702 -0.354 -0.861) 1.166 4.144 ( 0.702 0.354 -0.861) 1.166 4.329 ( 0.103 -0.078 -0.214) 0.250 4.329 ( -0.103 0.078 -0.214) 0.250 4.378 ( -0.264 -0.267 -0.561) 0.675 4.378 ( 0.264 0.267 -0.561) 0.675 4.813 ( -0.156 -0.104 -0.217) 0.287 4.813 ( 0.156 0.104 -0.217) 0.287 4.901 ( -1.021 -0.259 -0.539) 1.184 4.901 ( 1.021 0.259 -0.539) 1.184 5.003 ( -0.402 -0.155 0.099) 0.442 5.003 ( 0.402 0.155 0.099) 0.442 5.085 ( 0.429 -0.389 0.291) 0.648 5.085 ( -0.429 0.389 0.291) 0.648 5.118 ( 0.245 -0.544 0.078) 0.602 5.118 ( -0.245 0.544 0.078) 0.602 5.344 ( -0.948 -0.130 -0.251) 0.990 5.344 ( 0.948 0.130 -0.251) 0.990 5.517 ( 1.926 -3.123 1.835) 4.102 5.517 ( -1.926 3.123 1.835) 4.102 5.554 ( -2.788 0.576 -1.114) 3.057 5.554 ( 2.788 -0.576 -1.114) 3.057 5.846 ( 0.509 -1.238 -0.308) 1.374 5.846 ( -0.509 1.238 -0.308) 1.374 5.898 ( 0.091 -0.560 -0.514) 0.765 5.898 ( -0.091 0.560 -0.514) 0.765 6.142 ( -0.624 -0.506 0.940) 1.236 6.142 ( 0.624 0.506 0.940) 1.236 6.244 ( -0.319 -1.803 -0.564) 1.916 6.244 ( 0.319 1.803 -0.564) 1.916 ======================= Grid point 79 (27/42) ======================= q-point: ( 0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.425 ( 10.578 -0.000 11.531) 15.648 0.445 ( 17.404 -0.000 8.993) 19.590 0.629 ( 14.739 -0.000 -6.669) 16.178 0.648 ( 6.460 -0.000 -6.837) 9.406 0.743 ( 9.017 -0.000 23.757) 25.410 1.078 ( -2.589 0.000 -0.942) 2.755 1.268 ( -6.870 0.000 -0.104) 6.871 1.318 ( -0.704 0.000 -4.976) 5.026 1.363 ( -2.223 0.000 -5.748) 6.163 1.371 ( -3.104 0.000 -3.797) 4.904 1.461 ( 3.378 -0.000 -3.598) 4.935 1.554 ( 2.109 -0.000 -6.174) 6.524 1.663 ( -2.247 0.000 4.391) 4.932 1.689 ( -2.358 0.000 0.033) 2.359 1.692 ( -5.181 0.000 1.942) 5.533 1.705 ( -2.496 0.000 3.692) 4.457 1.721 ( 1.780 -0.000 -0.362) 1.816 1.771 ( -2.080 0.000 -2.299) 3.100 1.845 ( 2.713 -0.000 1.214) 2.973 1.876 ( -1.142 0.000 -0.325) 1.187 1.927 ( -0.472 0.000 6.843) 6.860 2.023 ( -2.428 0.000 2.316) 3.355 2.080 ( 0.058 -0.000 -5.495) 5.496 2.092 ( -0.728 0.000 -3.498) 3.572 2.131 ( -0.382 0.000 6.152) 6.163 2.247 ( 2.736 -0.000 1.999) 3.388 2.321 ( -6.097 0.000 -5.583) 8.267 2.324 ( -0.796 0.000 3.772) 3.855 2.359 ( 0.244 -0.000 -4.135) 4.143 2.415 ( -0.831 0.000 -3.754) 3.845 2.430 ( 0.618 -0.000 2.111) 2.200 2.471 ( -1.459 0.000 -1.619) 2.179 2.491 ( 5.211 -0.000 1.640) 5.463 2.523 ( 1.702 -0.000 -0.710) 1.844 2.569 ( 1.162 -0.000 3.571) 3.755 2.689 ( 3.573 -0.000 -6.504) 7.421 2.788 ( 0.332 -0.000 2.326) 2.350 2.794 ( -1.238 0.000 3.292) 3.517 2.816 ( -0.248 0.000 0.602) 0.651 2.859 ( -1.038 0.000 -0.680) 1.241 2.863 ( -0.842 0.000 1.955) 2.128 2.985 ( -2.732 0.000 -8.139) 8.586 2.986 ( -5.673 0.000 4.073) 6.984 3.074 ( 0.228 -0.000 -3.838) 3.845 3.074 ( 0.751 -0.000 1.549) 1.722 3.134 ( 1.070 -0.000 -3.111) 3.290 3.267 ( -0.661 0.000 2.283) 2.377 3.318 ( -1.446 0.000 -1.630) 2.179 3.382 ( -2.263 0.000 1.728) 2.847 3.402 ( 0.634 -0.000 0.625) 0.891 3.407 ( 1.582 -0.000 0.108) 1.586 3.424 ( 0.503 -0.000 -0.270) 0.571 3.509 ( 1.937 -0.000 2.452) 3.124 3.533 ( 2.268 -0.000 -0.323) 2.291 3.670 ( -1.952 0.000 1.992) 2.789 3.701 ( -4.689 0.000 -0.800) 4.757 3.720 ( 0.168 -0.000 9.439) 9.441 3.744 ( -1.711 0.000 0.441) 1.767 3.763 ( -6.871 0.000 4.573) 8.253 3.837 ( -1.309 0.000 0.320) 1.347 3.877 ( 1.013 -0.000 -2.946) 3.116 3.968 ( -0.931 0.000 -7.677) 7.733 4.006 ( -1.272 0.000 3.810) 4.017 4.076 ( -2.718 0.000 5.049) 5.734 4.077 ( -0.317 0.000 -2.184) 2.207 4.151 ( 0.523 -0.000 0.294) 0.600 4.183 ( 0.714 -0.000 1.199) 1.395 4.218 ( -1.404 0.000 -3.506) 3.777 4.249 ( -1.461 0.000 0.192) 1.474 4.271 ( -3.216 0.000 -1.139) 3.412 4.301 ( -0.141 0.000 0.174) 0.224 4.306 ( -0.729 0.000 -0.552) 0.915 4.737 ( 4.927 -0.000 0.020) 4.927 4.761 ( 3.812 -0.000 -2.055) 4.330 4.858 ( 1.450 -0.000 0.999) 1.761 4.859 ( 0.881 -0.000 1.004) 1.336 4.915 ( 0.634 -0.000 0.230) 0.674 4.923 ( -0.287 0.000 -0.425) 0.513 4.993 ( -0.088 0.000 1.697) 1.699 4.997 ( 5.914 -0.000 1.168) 6.028 5.044 ( 0.196 -0.000 -0.063) 0.206 5.088 ( 1.973 -0.000 -2.439) 3.137 5.170 ( 3.250 -0.000 -0.997) 3.400 5.215 ( 20.940 -0.000 -10.150) 23.270 5.320 ( 0.556 -0.000 -0.037) 0.558 5.321 ( 1.770 -0.000 -0.504) 1.840 5.655 ( -0.026 0.000 3.226) 3.226 5.722 ( 0.730 -0.000 -0.396) 0.830 5.753 ( 2.004 -0.000 -2.233) 3.000 5.760 ( 2.500 -0.000 -1.018) 2.699 6.072 ( -0.467 0.000 0.633) 0.787 6.082 ( -1.074 0.000 -0.242) 1.101 6.123 ( -0.125 0.000 0.860) 0.869 6.143 ( -0.270 0.000 -0.801) 0.845 6.401 ( -5.298 0.000 3.941) 6.603 6.463 ( -2.148 0.000 -1.869) 2.847 ======================= Grid point 80 (28/42) ======================= q-point: ( 0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( 8.855 -7.815 9.504) 15.160 0.620 ( 10.340 -8.238 9.177) 16.093 0.728 ( 7.794 -7.094 -4.774) 11.570 0.860 ( 9.082 -7.827 -9.091) 15.046 0.989 ( 13.505 -14.592 8.314) 21.551 1.068 ( 0.410 -3.476 0.291) 3.512 1.261 ( -2.077 -4.306 1.192) 4.927 1.317 ( -1.586 -1.173 -0.558) 2.050 1.375 ( -2.979 -2.503 -2.692) 4.731 1.412 ( -3.118 -4.488 -5.308) 7.618 1.487 ( 3.394 -0.902 0.317) 3.526 1.558 ( 2.180 0.589 -4.124) 4.701 1.633 ( -6.913 -0.217 1.851) 7.160 1.677 ( -4.314 -1.277 0.429) 4.520 1.726 ( 1.037 -1.759 0.232) 2.054 1.734 ( -1.441 -4.701 1.872) 5.261 1.759 ( 2.006 -2.121 -0.218) 2.927 1.771 ( -2.487 -3.264 1.473) 4.360 1.847 ( 1.530 0.594 2.279) 2.808 1.871 ( -4.117 -3.188 0.754) 5.262 1.974 ( 0.027 -4.664 3.913) 6.088 2.056 ( -0.634 -3.044 0.491) 3.148 2.081 ( -2.483 -0.505 -2.769) 3.753 2.125 ( -1.322 -2.412 -3.751) 4.652 2.148 ( -1.798 -1.534 2.238) 3.255 2.223 ( -1.568 1.833 -0.402) 2.446 2.273 ( -2.271 2.217 -2.047) 3.777 2.322 ( -3.133 1.355 -3.060) 4.584 2.338 ( 1.382 0.271 2.073) 2.506 2.403 ( -1.539 0.925 -1.416) 2.287 2.414 ( -2.916 3.474 0.587) 4.574 2.418 ( 0.286 1.339 -0.142) 1.377 2.524 ( 4.050 0.917 0.419) 4.174 2.537 ( 3.404 -0.141 -0.569) 3.454 2.580 ( 3.264 0.513 2.769) 4.311 2.675 ( 2.978 3.407 -3.815) 5.918 2.766 ( -0.638 1.124 1.512) 1.989 2.770 ( -0.082 1.620 2.708) 3.157 2.782 ( -0.373 3.374 0.230) 3.402 2.850 ( -1.258 0.196 -2.715) 2.999 2.874 ( -1.871 -0.780 3.461) 4.011 2.933 ( -5.276 0.284 1.025) 5.382 3.001 ( -1.302 -1.445 -4.229) 4.655 3.051 ( 0.171 1.929 -3.576) 4.067 3.070 ( 2.090 1.920 -1.395) 3.162 3.101 ( 0.799 3.585 -3.491) 5.067 3.255 ( 0.609 1.961 2.055) 2.905 3.276 ( -0.477 2.830 0.512) 2.916 3.348 ( -4.335 0.831 0.308) 4.425 3.380 ( -1.850 2.327 -1.162) 3.192 3.390 ( 2.697 2.471 0.491) 3.690 3.401 ( 1.226 2.172 -0.324) 2.515 3.513 ( 1.562 0.285 2.219) 2.728 3.540 ( 0.427 -0.704 -0.027) 0.824 3.623 ( -4.255 1.534 1.649) 4.814 3.659 ( -3.451 1.609 -0.975) 3.931 3.715 ( -1.078 -0.196 3.345) 3.520 3.740 ( 0.957 -0.682 8.126) 8.211 3.755 ( 1.546 -0.355 -0.230) 1.602 3.849 ( 0.277 -0.892 2.857) 3.006 3.911 ( 3.192 -2.534 -2.203) 4.633 3.971 ( -1.093 -0.640 -4.169) 4.357 3.980 ( 1.446 1.674 2.650) 3.451 4.025 ( 0.104 1.735 -0.421) 1.788 4.102 ( -1.599 -0.269 1.423) 2.157 4.147 ( 0.188 2.739 0.040) 2.746 4.175 ( -1.187 1.626 -0.600) 2.101 4.194 ( -1.293 -0.813 0.701) 1.681 4.208 ( -1.426 -1.589 -0.724) 2.254 4.233 ( 0.449 0.366 -3.760) 3.805 4.347 ( -3.137 -2.123 0.111) 3.789 4.356 ( -4.159 -2.295 -0.577) 4.785 4.766 ( 4.105 -0.011 -0.099) 4.107 4.779 ( 3.021 0.111 -1.093) 3.215 4.860 ( 0.533 -0.683 0.710) 1.120 4.868 ( 0.937 -0.895 0.042) 1.296 4.957 ( 1.177 -2.676 0.239) 2.933 4.960 ( 1.624 -2.648 0.062) 3.107 5.001 ( 0.946 -0.424 1.110) 1.519 5.021 ( 1.567 -0.374 -0.112) 1.614 5.118 ( 0.045 -3.352 0.874) 3.464 5.135 ( -0.376 -1.897 -0.328) 1.962 5.191 ( 6.143 -1.127 2.452) 6.710 5.279 ( 1.156 -0.231 -2.862) 3.095 5.339 ( 1.364 -2.159 1.237) 2.838 5.432 ( 9.437 -4.004 -9.022) 13.656 5.645 ( -1.044 0.951 2.907) 3.232 5.719 ( 0.272 1.368 -2.842) 3.166 5.752 ( 2.444 0.541 1.035) 2.709 5.785 ( 3.576 -0.299 -1.451) 3.870 6.047 ( -0.603 2.184 0.323) 2.288 6.053 ( -1.262 2.210 -0.181) 2.552 6.118 ( -0.173 0.257 0.771) 0.831 6.137 ( -0.453 0.320 -0.821) 0.991 6.330 ( -2.999 3.004 5.515) 6.959 6.424 ( -2.242 2.513 -2.876) 4.428 ======================= Grid point 81 (29/42) ======================= q-point: ( 0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.792 ( 7.036 -10.821 5.969) 14.220 0.881 ( 8.979 -11.450 3.630) 14.997 0.949 ( 5.541 -10.547 -4.318) 12.672 0.990 ( 3.703 -5.559 -7.927) 10.365 1.223 ( 0.218 -8.937 0.070) 8.940 1.261 ( 0.605 -9.013 -2.837) 9.469 1.325 ( -3.185 -1.537 2.196) 4.162 1.400 ( 0.326 -3.367 -1.828) 3.845 1.434 ( -0.764 -6.763 1.854) 7.054 1.472 ( 1.054 -4.483 0.670) 4.654 1.539 ( 3.055 -1.727 2.557) 4.342 1.594 ( 3.680 -3.575 -0.259) 5.138 1.611 ( -4.585 -2.282 2.476) 5.688 1.667 ( -4.482 -0.880 -1.623) 4.848 1.741 ( -2.779 0.037 1.636) 3.225 1.746 ( -1.156 -0.144 0.480) 1.259 1.817 ( 1.658 -1.870 1.703) 3.025 1.829 ( -0.167 -3.421 -0.325) 3.440 1.946 ( 0.197 -9.574 3.418) 10.168 1.988 ( -2.989 -9.454 0.123) 9.916 2.026 ( -3.541 0.940 -0.101) 3.665 2.057 ( -1.897 0.082 -2.236) 2.934 2.103 ( -0.860 -2.854 1.475) 3.326 2.119 ( -2.545 1.554 1.054) 3.163 2.164 ( -0.559 -1.719 -2.088) 2.762 2.201 ( -2.058 3.017 -3.811) 5.278 2.219 ( 0.549 0.129 0.422) 0.704 2.283 ( 0.622 0.077 -4.022) 4.071 2.332 ( -0.793 2.673 1.754) 3.294 2.348 ( -1.144 0.304 0.976) 1.534 2.366 ( -1.376 -0.377 1.026) 1.757 2.402 ( 0.932 1.249 -2.087) 2.605 2.522 ( 2.877 1.472 0.169) 3.236 2.534 ( 2.552 2.380 -0.660) 3.552 2.580 ( 3.607 2.648 2.396) 5.076 2.634 ( 2.576 3.256 -1.256) 4.338 2.711 ( 0.638 2.486 1.535) 2.990 2.732 ( -0.655 2.591 -0.030) 2.673 2.756 ( 0.653 -0.361 3.197) 3.283 2.835 ( -1.384 0.609 -2.441) 2.872 2.860 ( -2.128 0.749 1.192) 2.551 2.898 ( -4.100 1.201 -0.594) 4.313 2.985 ( -3.358 2.825 -2.413) 5.008 2.996 ( -0.365 3.876 -2.759) 4.771 3.033 ( 1.704 1.830 -1.895) 3.137 3.066 ( 4.081 0.897 -2.980) 5.132 3.202 ( -1.274 2.184 1.508) 2.944 3.227 ( 0.590 2.802 -0.510) 2.909 3.323 ( -2.315 -0.510 0.231) 2.381 3.333 ( -1.217 1.708 -0.096) 2.099 3.357 ( 1.767 3.026 0.026) 3.505 3.369 ( 0.993 1.829 -1.048) 2.330 3.501 ( -0.122 1.500 2.715) 3.104 3.564 ( -0.251 -1.289 -2.350) 2.692 3.599 ( -2.359 -0.193 1.582) 2.847 3.617 ( -1.741 -0.016 -0.207) 1.753 3.715 ( 0.399 0.095 4.169) 4.189 3.764 ( 0.302 -1.009 5.616) 5.714 3.785 ( 0.385 -1.615 -0.454) 1.722 3.847 ( 0.093 0.378 1.035) 1.106 3.948 ( 1.180 1.951 1.277) 2.613 3.980 ( 2.737 -0.474 0.417) 2.809 3.991 ( 2.650 -1.519 -0.334) 3.073 4.011 ( 0.169 0.602 -0.878) 1.078 4.060 ( -0.315 2.150 -0.861) 2.337 4.089 ( -1.275 2.936 -1.977) 3.762 4.154 ( 1.336 0.567 1.244) 1.912 4.197 ( -0.912 0.877 0.122) 1.271 4.249 ( -0.309 -3.069 -1.711) 3.527 4.263 ( -1.350 -3.558 -1.018) 3.940 4.346 ( -3.764 -0.610 -0.020) 3.813 4.354 ( -4.624 -1.218 -0.546) 4.813 4.785 ( 0.445 -0.421 -0.054) 0.615 4.790 ( -0.352 -0.378 -0.346) 0.622 4.895 ( 2.878 -1.488 0.010) 3.240 4.903 ( 2.763 -1.100 -0.618) 3.038 5.003 ( 0.697 -0.683 0.605) 1.148 5.009 ( 2.211 -0.212 0.191) 2.229 5.030 ( 2.388 -2.510 0.204) 3.470 5.042 ( 0.555 -1.487 -0.521) 1.671 5.138 ( 4.919 1.692 0.085) 5.202 5.143 ( 4.279 0.902 -0.374) 4.389 5.264 ( -3.024 -3.870 1.721) 5.203 5.295 ( -2.588 -2.085 -0.974) 3.463 5.410 ( 2.346 -3.337 3.478) 5.361 5.521 ( 3.221 -1.672 -5.515) 6.601 5.606 ( -2.874 1.816 2.264) 4.085 5.664 ( -1.278 3.877 -2.520) 4.798 5.776 ( 2.294 -1.173 1.971) 3.244 5.816 ( 3.522 -0.603 -1.633) 3.929 5.991 ( -0.930 3.341 -0.154) 3.471 5.992 ( -0.987 3.220 -0.241) 3.376 6.118 ( 0.008 -0.332 0.484) 0.587 6.131 ( -0.494 -0.123 -0.594) 0.782 6.269 ( -1.294 2.145 4.311) 4.986 6.356 ( -1.165 3.353 -2.939) 4.608 ======================= Grid point 82 (30/42) ======================= q-point: ( 0.50 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.032 ( 5.853 -8.739 0.512) 10.530 1.085 ( 4.255 -4.600 -2.348) 6.691 1.125 ( 4.984 -7.034 0.102) 8.621 1.173 ( 5.395 -6.898 -2.228) 9.036 1.315 ( -2.041 -2.362 1.478) 3.454 1.376 ( -3.597 -4.538 -0.264) 5.797 1.381 ( -1.068 -2.239 -0.585) 2.549 1.423 ( -3.285 -6.411 -1.524) 7.363 1.520 ( -2.169 -4.456 0.644) 4.997 1.541 ( -5.870 -3.625 -1.446) 7.050 1.587 ( 4.632 -1.759 3.297) 5.951 1.624 ( -2.417 1.238 3.079) 4.106 1.653 ( -0.089 -0.784 0.348) 0.862 1.663 ( 2.746 0.363 -1.389) 3.099 1.736 ( 0.903 -1.093 1.290) 1.916 1.787 ( -1.897 -4.399 -0.755) 4.850 1.842 ( -4.691 1.586 0.121) 4.953 1.868 ( -3.656 -1.809 -1.012) 4.203 1.968 ( 2.002 0.451 2.110) 2.943 2.019 ( -1.292 3.996 -0.388) 4.217 2.040 ( -1.051 0.654 -0.625) 1.387 2.074 ( -2.454 1.983 -1.764) 3.615 2.122 ( 0.541 -5.770 2.103) 6.165 2.147 ( -0.599 -5.421 1.309) 5.609 2.181 ( -1.239 -1.189 0.158) 1.725 2.204 ( 0.141 -2.573 -1.783) 3.134 2.252 ( 2.785 -2.626 1.574) 4.139 2.298 ( 1.062 -0.045 -0.165) 1.076 2.319 ( 1.770 -0.829 1.112) 2.248 2.346 ( -1.293 -1.027 -0.074) 1.653 2.385 ( 1.736 -0.092 -0.330) 1.770 2.423 ( 0.549 -3.406 -3.584) 4.975 2.484 ( 1.510 4.173 -0.516) 4.468 2.506 ( 3.394 4.950 -2.075) 6.351 2.536 ( 1.021 3.606 2.611) 4.568 2.570 ( 1.407 2.625 0.114) 2.980 2.693 ( 0.151 0.345 0.465) 0.599 2.704 ( 1.298 -0.462 0.503) 1.467 2.783 ( -0.564 0.539 3.661) 3.743 2.791 ( -1.495 1.420 0.854) 2.232 2.826 ( -2.130 1.959 -1.577) 3.296 2.846 ( -1.910 0.040 1.520) 2.441 2.914 ( 0.165 2.133 -4.311) 4.813 2.934 ( -3.998 1.639 -2.146) 4.825 3.022 ( 0.952 0.024 0.301) 0.999 3.088 ( 4.597 0.808 -4.386) 6.405 3.165 ( -1.659 0.981 1.360) 2.359 3.193 ( 0.367 1.298 -1.458) 1.986 3.297 ( -2.406 1.418 0.415) 2.824 3.307 ( 0.282 2.031 0.559) 2.125 3.321 ( -0.065 0.679 -0.230) 0.719 3.344 ( 2.515 1.459 -1.686) 3.361 3.478 ( -1.150 0.235 2.630) 2.880 3.542 ( -0.679 1.719 -1.889) 2.642 3.608 ( -0.773 -0.918 0.624) 1.353 3.628 ( -0.550 -0.813 0.047) 0.983 3.725 ( 0.624 -1.042 2.187) 2.502 3.778 ( -1.709 0.850 2.636) 3.255 3.781 ( -1.713 -1.857 3.386) 4.224 3.878 ( 0.381 -2.161 -1.663) 2.753 3.919 ( -0.680 0.467 1.926) 2.095 3.973 ( 1.179 2.992 2.702) 4.201 3.988 ( 1.791 2.784 1.060) 3.476 4.007 ( 1.889 0.416 -0.277) 1.954 4.057 ( 0.389 -0.279 -3.303) 3.338 4.065 ( 1.434 0.017 -1.686) 2.214 4.152 ( 1.390 0.820 0.544) 1.703 4.168 ( 0.666 1.265 -0.194) 1.442 4.304 ( -0.083 -2.429 -0.640) 2.513 4.308 ( -2.004 -1.462 -0.758) 2.594 4.345 ( -2.398 -2.011 0.007) 3.130 4.353 ( -2.714 -1.925 -0.466) 3.360 4.789 ( -2.305 -0.784 -0.083) 2.436 4.792 ( -1.814 -0.709 -0.295) 1.970 4.924 ( 3.572 0.718 -0.218) 3.650 4.935 ( 4.519 0.303 -0.907) 4.619 5.008 ( 0.195 0.126 0.451) 0.507 5.015 ( 0.948 0.330 0.015) 1.004 5.076 ( 0.986 -1.015 0.166) 1.424 5.081 ( 2.184 -1.012 -0.205) 2.416 5.138 ( 2.703 1.604 0.419) 3.171 5.144 ( 2.183 1.643 -0.180) 2.738 5.303 ( -2.898 -2.870 0.623) 4.126 5.323 ( -1.072 -2.231 -0.933) 2.645 5.474 ( 1.154 -2.673 3.284) 4.389 5.550 ( -1.686 0.663 -0.238) 1.827 5.556 ( 0.053 0.022 -1.856) 1.857 5.573 ( -2.095 4.289 -0.544) 4.804 5.817 ( 1.410 -1.856 1.457) 2.749 5.847 ( 1.989 -0.583 -1.221) 2.405 5.924 ( -0.909 2.797 -0.377) 2.965 5.931 ( -0.894 2.660 -0.843) 2.930 6.125 ( -0.509 -0.633 0.726) 1.089 6.140 ( 0.223 -0.887 -0.179) 0.932 6.235 ( -0.435 0.909 2.418) 2.620 6.292 ( -0.112 3.000 -2.192) 3.717 ======================= Grid point 83 (31/42) ======================= q-point: (-0.38 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.095 ( -0.991 4.747 -0.917) 4.936 1.120 ( 0.555 1.826 -2.790) 3.380 1.200 ( 0.623 4.766 1.775) 5.124 1.229 ( 2.872 1.690 0.188) 3.338 1.319 ( -0.659 1.706 2.053) 2.750 1.393 ( 5.103 -3.887 -3.116) 7.132 1.453 ( -4.853 -0.854 2.854) 5.695 1.502 ( -0.614 -2.134 -1.137) 2.495 1.555 ( -2.471 1.276 0.589) 2.843 1.564 ( -3.085 -2.747 -0.084) 4.131 1.613 ( -1.608 -2.522 0.456) 3.026 1.627 ( 0.225 0.125 1.969) 1.986 1.652 ( 1.557 1.730 -1.206) 2.621 1.684 ( 3.076 -0.842 -0.554) 3.237 1.735 ( -2.018 2.332 1.391) 3.383 1.811 ( 2.143 -5.561 -0.739) 6.005 1.874 ( -2.828 -1.946 -2.844) 4.458 1.884 ( -1.691 -6.254 -2.350) 6.891 1.943 ( 1.571 1.675 1.925) 2.997 1.987 ( 3.697 0.960 -1.151) 3.989 2.045 ( -0.232 -2.231 0.926) 2.427 2.075 ( 2.340 -0.650 -1.093) 2.663 2.152 ( -2.484 -0.133 2.252) 3.355 2.186 ( -1.427 0.847 0.108) 1.663 2.195 ( -0.637 -0.786 1.582) 1.878 2.245 ( 1.564 -0.496 -1.250) 2.063 2.296 ( 0.527 5.399 2.068) 5.805 2.312 ( 2.310 -1.457 1.901) 3.328 2.344 ( -0.179 5.665 0.124) 5.669 2.364 ( 1.440 -1.420 -0.290) 2.043 2.379 ( -1.005 -3.753 0.710) 3.950 2.393 ( -0.697 1.341 -0.434) 1.572 2.417 ( 0.163 1.474 1.479) 2.095 2.444 ( 0.334 3.486 0.709) 3.573 2.499 ( -3.528 -0.045 -2.434) 4.287 2.533 ( -1.452 3.387 -3.181) 4.868 2.706 ( 0.649 0.119 1.389) 1.538 2.728 ( 1.459 1.529 1.417) 2.545 2.765 ( 0.736 -2.680 -1.430) 3.126 2.779 ( 2.033 -1.934 -0.622) 2.874 2.819 ( -1.465 0.390 1.499) 2.132 2.847 ( -0.199 -3.151 3.441) 4.670 2.880 ( -1.845 1.781 -3.200) 4.101 2.947 ( 1.089 -3.473 -4.957) 6.150 3.029 ( -0.311 -0.240 0.992) 1.068 3.079 ( 3.235 2.501 -2.980) 5.060 3.148 ( -2.015 -0.403 0.937) 2.258 3.174 ( -0.198 0.812 -1.328) 1.569 3.251 ( -4.193 1.091 0.196) 4.337 3.273 ( -0.073 0.942 -1.558) 1.822 3.316 ( 1.511 -0.154 1.669) 2.256 3.363 ( 2.716 -0.657 -1.689) 3.265 3.486 ( -1.088 -2.028 1.760) 2.897 3.532 ( 1.661 -0.568 -1.450) 2.277 3.606 ( -1.165 0.305 -0.377) 1.262 3.634 ( 0.353 -0.103 -0.961) 1.029 3.756 ( 0.160 1.217 6.307) 6.425 3.765 ( 0.384 -2.706 4.748) 5.478 3.835 ( -2.526 -5.300 1.115) 5.976 3.888 ( 0.556 1.591 2.382) 2.918 3.907 ( 0.347 0.180 -1.068) 1.138 3.930 ( 1.207 2.455 3.051) 4.098 3.971 ( 0.259 -0.314 -1.226) 1.292 3.980 ( 0.341 2.968 -2.526) 3.912 4.031 ( -2.959 1.710 -0.635) 3.476 4.063 ( -0.363 0.935 -2.401) 2.602 4.146 ( 1.018 0.320 0.928) 1.414 4.179 ( 3.567 -0.272 -1.443) 3.857 4.300 ( -3.042 -0.113 0.416) 3.072 4.322 ( -1.171 -0.603 -1.401) 1.923 4.385 ( 1.007 -2.073 0.123) 2.308 4.395 ( 1.587 -2.081 -0.720) 2.714 4.784 ( -2.713 -0.339 -0.014) 2.734 4.791 ( -2.264 -0.509 -0.563) 2.388 4.927 ( 3.367 1.148 0.331) 3.572 4.947 ( 4.452 1.300 -1.165) 4.782 4.999 ( -0.170 0.821 0.465) 0.958 5.010 ( 0.817 1.010 -0.204) 1.315 5.078 ( -0.518 1.545 0.720) 1.781 5.086 ( -0.768 0.940 0.120) 1.219 5.101 ( -2.355 2.742 -0.143) 3.617 5.105 ( -1.440 1.516 -0.333) 2.117 5.339 ( 0.147 -1.721 0.726) 1.874 5.360 ( 1.392 -1.403 -1.011) 2.220 5.493 ( -1.633 2.879 1.531) 3.646 5.520 ( -2.141 0.183 -0.604) 2.232 5.539 ( 1.224 -3.689 2.164) 4.449 5.587 ( 2.038 -1.514 -1.748) 3.082 5.840 ( -0.342 2.069 0.133) 2.101 5.855 ( 0.873 -0.258 -0.610) 1.095 5.885 ( -1.237 0.104 -0.057) 1.243 5.905 ( 0.270 -0.795 -1.117) 1.397 6.134 ( -0.487 -0.435 1.662) 1.786 6.151 ( 0.571 0.192 0.318) 0.681 6.240 ( -0.178 -1.903 -0.338) 1.941 6.248 ( 0.285 1.632 -0.789) 1.835 ======================= Grid point 84 (32/42) ======================= q-point: (-0.25 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.915 ( -1.943 11.651 3.053) 12.200 1.022 ( -0.310 11.229 2.600) 11.530 1.038 ( -1.750 7.555 -5.425) 9.464 1.125 ( 0.378 9.863 -3.856) 10.597 1.300 ( -0.785 1.675 4.471) 4.838 1.386 ( 0.121 7.094 -0.838) 7.144 1.437 ( -2.638 0.157 3.221) 4.166 1.501 ( 0.592 2.958 -1.140) 3.225 1.524 ( 3.192 1.336 0.087) 3.461 1.548 ( 2.574 5.930 -2.160) 6.816 1.556 ( -1.025 4.828 -1.354) 5.118 1.566 ( -2.712 1.145 -1.776) 3.438 1.677 ( 0.281 -1.971 2.120) 2.908 1.737 ( 1.236 -1.044 0.056) 1.619 1.747 ( -0.438 -1.903 1.111) 2.246 1.821 ( 0.787 5.511 1.745) 5.834 1.837 ( -1.818 5.101 0.530) 5.441 1.923 ( 0.147 1.746 -3.350) 3.781 2.028 ( 4.920 -5.484 2.152) 7.676 2.050 ( 2.297 -0.767 0.470) 2.467 2.101 ( -1.389 -2.229 -0.433) 2.662 2.110 ( 0.060 -7.170 -1.395) 7.305 2.131 ( -0.090 5.737 3.471) 6.706 2.173 ( 1.366 -1.073 2.083) 2.712 2.183 ( 2.011 -3.200 0.724) 3.849 2.209 ( -0.272 3.631 -0.420) 3.666 2.218 ( -1.822 1.765 -2.046) 3.258 2.260 ( 0.066 0.949 -3.604) 3.727 2.301 ( -0.450 7.081 2.450) 7.507 2.357 ( -0.785 -1.547 0.350) 1.770 2.367 ( -1.978 6.104 -3.137) 7.142 2.391 ( 1.911 -1.211 -0.664) 2.358 2.432 ( -1.713 -2.759 1.540) 3.594 2.449 ( 0.794 -1.894 0.739) 2.183 2.476 ( -3.010 -1.522 1.386) 3.647 2.507 ( -1.836 -5.091 0.067) 5.412 2.704 ( 0.688 1.003 1.651) 2.051 2.723 ( 1.090 -0.061 2.307) 2.553 2.778 ( 0.726 0.902 -3.686) 3.864 2.815 ( -2.568 -1.049 -4.417) 5.216 2.854 ( 0.818 -2.945 0.653) 3.126 2.896 ( 2.148 -3.873 -2.404) 5.039 2.921 ( 0.110 -3.975 2.638) 4.772 3.009 ( 0.680 -2.165 -3.826) 4.448 3.020 ( -0.473 0.956 0.452) 1.159 3.056 ( 2.516 1.578 -2.753) 4.050 3.158 ( -1.282 -2.079 0.793) 2.568 3.170 ( -0.413 -1.036 -0.634) 1.283 3.227 ( -3.442 -1.514 1.509) 4.052 3.282 ( 0.159 -1.569 -3.115) 3.491 3.336 ( 0.454 -1.212 2.271) 2.614 3.390 ( 1.071 -1.092 -1.839) 2.392 3.538 ( 1.756 -2.206 1.186) 3.058 3.560 ( 1.146 -0.029 1.899) 2.218 3.601 ( -0.378 -1.413 -2.932) 3.276 3.627 ( -1.302 0.429 -1.562) 2.079 3.732 ( 1.086 1.696 8.955) 9.179 3.777 ( -1.008 1.642 6.765) 7.034 3.858 ( 2.339 2.384 1.671) 3.735 3.861 ( -0.591 3.317 0.531) 3.411 3.925 ( -0.375 1.149 1.349) 1.811 3.928 ( -2.236 -1.893 1.913) 3.499 3.963 ( 2.364 -2.995 -0.932) 3.928 3.990 ( -0.703 -1.370 -0.773) 1.723 4.004 ( -1.839 -4.331 -2.101) 5.153 4.037 ( -0.698 0.959 -5.144) 5.279 4.144 ( 0.133 0.375 1.122) 1.190 4.201 ( 1.318 -0.189 -2.775) 3.078 4.282 ( -0.884 0.838 1.075) 1.625 4.320 ( 0.001 0.679 -1.681) 1.813 4.411 ( 1.311 0.126 0.640) 1.464 4.433 ( 1.766 -0.529 -1.241) 2.222 4.766 ( -1.769 0.814 0.175) 1.956 4.780 ( -1.613 0.403 -0.963) 1.922 4.923 ( 1.746 1.274 0.652) 2.257 4.944 ( 2.929 1.850 -0.860) 3.570 4.980 ( -0.096 1.296 0.420) 1.365 4.990 ( 0.987 1.711 0.048) 1.976 5.018 ( -3.514 1.904 0.558) 4.036 5.038 ( -3.193 0.702 -0.426) 3.297 5.058 ( -1.148 1.424 0.343) 1.861 5.077 ( -0.885 0.859 -0.576) 1.361 5.359 ( 0.956 0.054 0.735) 1.207 5.379 ( 1.987 0.661 -0.794) 2.240 5.434 ( -1.463 3.099 3.048) 4.586 5.508 ( -1.104 0.501 -2.700) 2.960 5.620 ( 0.833 -3.938 0.670) 4.081 5.629 ( 1.532 -1.437 -0.114) 2.103 5.788 ( -0.581 2.881 0.464) 2.975 5.817 ( -0.412 2.852 -2.091) 3.560 5.930 ( -0.109 -3.728 0.317) 3.743 5.940 ( 0.040 -2.628 -0.478) 2.671 6.128 ( -0.081 0.749 1.399) 1.589 6.145 ( 0.214 0.632 -0.253) 0.713 6.246 ( 0.234 -1.402 1.995) 2.449 6.297 ( 0.124 -3.889 -2.022) 4.385 ======================= Grid point 85 (33/42) ======================= q-point: (-0.12 0.12 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.691 ( 0.000 11.112 8.127) 13.767 0.756 ( 0.000 15.640 6.048) 16.769 0.901 ( 0.000 13.773 -5.678) 14.898 0.913 ( 0.000 6.572 -10.199) 12.133 1.170 ( 0.000 12.016 3.149) 12.422 1.202 ( 0.000 14.078 0.881) 14.106 1.349 ( 0.000 7.038 4.817) 8.528 1.404 ( 0.000 4.888 -1.081) 5.006 1.461 ( 0.000 0.990 0.081) 0.994 1.478 ( 0.000 3.350 0.763) 3.436 1.518 ( 0.000 0.639 -2.813) 2.884 1.538 ( 0.000 2.713 -3.218) 4.209 1.712 ( -0.000 -0.102 1.239) 1.243 1.727 ( 0.000 1.441 1.573) 2.133 1.737 ( 0.000 0.251 3.783) 3.792 1.739 ( 0.000 1.636 0.731) 1.792 1.773 ( 0.000 2.296 0.240) 2.309 1.887 ( 0.000 1.095 -5.164) 5.279 1.946 ( 0.000 10.652 4.434) 11.538 2.037 ( 0.000 9.586 -3.140) 10.087 2.069 ( 0.000 3.926 -0.490) 3.957 2.101 ( 0.000 0.225 -2.116) 2.128 2.148 ( -0.000 -3.318 5.694) 6.590 2.166 ( 0.000 3.532 -0.542) 3.573 2.182 ( 0.000 1.918 -1.523) 2.449 2.202 ( -0.000 -0.493 5.313) 5.336 2.268 ( -0.000 -6.144 -4.263) 7.478 2.279 ( 0.000 0.623 -0.363) 0.720 2.299 ( -0.000 -4.030 -2.419) 4.701 2.316 ( -0.000 -4.695 -2.459) 5.300 2.411 ( -0.000 -0.975 0.987) 1.387 2.425 ( -0.000 -4.551 0.104) 4.552 2.441 ( -0.000 -0.116 2.269) 2.272 2.476 ( -0.000 -0.764 -0.587) 0.963 2.526 ( -0.000 -2.965 0.650) 3.035 2.600 ( -0.000 -2.745 -3.857) 4.734 2.704 ( -0.000 -2.802 3.066) 4.153 2.741 ( -0.000 -1.588 4.174) 4.466 2.762 ( 0.000 0.084 -2.519) 2.521 2.843 ( -0.000 -1.704 -4.736) 5.033 2.903 ( -0.000 -0.845 2.605) 2.739 2.961 ( -0.000 -3.481 -1.617) 3.838 2.987 ( -0.000 -2.731 1.561) 3.146 3.005 ( -0.000 -0.269 -0.581) 0.640 3.043 ( -0.000 -1.274 -2.034) 2.400 3.059 ( -0.000 -0.856 -6.537) 6.593 3.197 ( -0.000 -2.730 1.688) 3.210 3.221 ( -0.000 -3.736 -0.481) 3.767 3.262 ( -0.000 -3.476 2.123) 4.073 3.328 ( -0.000 -3.184 -3.300) 4.586 3.366 ( -0.000 -1.782 2.155) 2.796 3.420 ( -0.000 -1.594 -2.018) 2.572 3.497 ( 0.000 3.687 3.281) 4.935 3.574 ( 0.000 3.447 -3.310) 4.779 3.627 ( -0.000 -4.250 0.875) 4.339 3.664 ( -0.000 -3.195 -1.544) 3.548 3.711 ( 0.000 0.964 11.347) 11.388 3.735 ( 0.000 1.435 3.416) 3.705 3.781 ( 0.000 3.851 -0.921) 3.960 3.838 ( 0.000 0.486 3.201) 3.237 3.919 ( -0.000 -1.107 2.527) 2.758 3.946 ( 0.000 2.733 0.852) 2.862 3.955 ( -0.000 -2.459 -0.349) 2.483 4.020 ( 0.000 0.790 -5.928) 5.980 4.072 ( -0.000 -4.922 1.432) 5.126 4.127 ( -0.000 -6.158 -2.829) 6.777 4.131 ( 0.000 1.006 1.465) 1.777 4.208 ( -0.000 -0.353 -3.931) 3.947 4.252 ( 0.000 2.141 1.471) 2.597 4.285 ( 0.000 3.180 -0.708) 3.257 4.407 ( 0.000 0.598 0.664) 0.893 4.435 ( 0.000 0.794 -1.861) 2.024 4.736 ( 0.000 1.548 0.312) 1.579 4.758 ( 0.000 1.334 -1.419) 1.948 4.895 ( 0.000 2.171 0.722) 2.288 4.908 ( 0.000 2.683 -0.076) 2.684 4.953 ( 0.000 0.942 0.345) 1.003 4.958 ( 0.000 1.337 0.030) 1.338 4.986 ( 0.000 1.223 0.913) 1.526 5.022 ( 0.000 1.724 -0.932) 1.960 5.052 ( -0.000 -1.984 0.561) 2.062 5.080 ( -0.000 -1.821 -0.846) 2.008 5.330 ( 0.000 7.831 4.427) 8.996 5.350 ( 0.000 1.167 0.503) 1.271 5.366 ( 0.000 1.734 -0.760) 1.893 5.459 ( 0.000 5.355 -6.307) 8.274 5.651 ( -0.000 -0.469 1.476) 1.549 5.685 ( -0.000 -2.799 -1.251) 3.065 5.738 ( 0.000 1.890 0.796) 2.051 5.766 ( 0.000 2.025 -1.779) 2.695 5.998 ( -0.000 -3.406 0.273) 3.417 6.004 ( -0.000 -3.967 -0.191) 3.971 6.117 ( 0.000 0.221 1.036) 1.060 6.138 ( 0.000 0.118 -0.827) 0.836 6.292 ( -0.000 -3.254 4.373) 5.451 6.376 ( -0.000 -4.378 -2.733) 5.161 ======================= Grid point 88 (34/42) ======================= q-point: ( 0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( 13.735 -0.000 7.997) 15.893 0.607 ( 8.424 -0.000 14.332) 16.624 0.746 ( 7.786 -0.000 -4.468) 8.977 0.835 ( 15.271 -0.000 -6.498) 16.596 0.953 ( 21.928 -0.000 7.451) 23.159 1.046 ( -1.267 0.000 0.540) 1.378 1.189 ( -4.923 0.000 1.841) 5.256 1.304 ( -2.025 0.000 -3.286) 3.860 1.334 ( -1.871 0.000 -5.080) 5.414 1.337 ( -1.438 0.000 -5.672) 5.851 1.502 ( 2.664 -0.000 -2.177) 3.440 1.577 ( 1.101 -0.000 -5.851) 5.954 1.584 ( -7.659 0.000 2.640) 8.102 1.630 ( -5.561 0.000 -0.686) 5.603 1.675 ( 0.724 -0.000 4.378) 4.438 1.679 ( -1.575 0.000 4.602) 4.864 1.738 ( 0.513 -0.000 -0.046) 0.515 1.763 ( -0.077 0.000 -2.257) 2.258 1.821 ( -6.655 0.000 4.805) 8.209 1.869 ( 0.377 -0.000 1.347) 1.398 1.926 ( 0.527 -0.000 6.287) 6.309 2.018 ( 1.365 -0.000 -0.272) 1.392 2.072 ( -3.326 0.000 -3.456) 4.797 2.082 ( 0.050 -0.000 -5.117) 5.117 2.112 ( -2.203 0.000 2.112) 3.052 2.211 ( -6.536 0.000 -6.142) 8.969 2.301 ( 1.653 -0.000 2.278) 2.814 2.310 ( -1.890 0.000 2.452) 3.096 2.360 ( 0.030 -0.000 -1.839) 1.840 2.377 ( -4.384 0.000 -2.405) 5.000 2.433 ( -0.535 0.000 0.793) 0.956 2.446 ( -1.728 0.000 0.049) 1.728 2.558 ( 4.742 -0.000 0.200) 4.746 2.562 ( 3.984 -0.000 -0.215) 3.989 2.605 ( 4.632 -0.000 4.757) 6.640 2.734 ( 3.099 -0.000 -5.449) 6.268 2.774 ( -1.735 0.000 3.647) 4.039 2.786 ( -0.823 0.000 1.619) 1.816 2.809 ( -0.873 0.000 0.321) 0.930 2.837 ( -3.223 0.000 2.606) 4.144 2.846 ( -1.099 0.000 -2.259) 2.513 2.924 ( -3.064 0.000 6.217) 6.931 2.957 ( -1.725 0.000 -9.282) 9.441 3.075 ( 0.381 -0.000 -4.986) 5.001 3.094 ( 2.687 -0.000 0.095) 2.689 3.146 ( 0.673 -0.000 -5.405) 5.446 3.280 ( 2.206 -0.000 2.053) 3.014 3.291 ( -4.291 0.000 3.205) 5.356 3.350 ( 0.183 -0.000 -2.137) 2.145 3.396 ( -3.298 0.000 -2.918) 4.403 3.432 ( 0.509 -0.000 1.209) 1.312 3.432 ( 2.209 -0.000 1.762) 2.825 3.511 ( -0.309 0.000 1.002) 1.049 3.512 ( -4.097 0.000 0.218) 4.103 3.646 ( -1.842 0.000 2.328) 2.968 3.658 ( -2.467 0.000 1.037) 2.676 3.701 ( -1.184 0.000 2.517) 2.782 3.744 ( 0.649 -0.000 10.295) 10.316 3.761 ( 3.025 -0.000 -2.484) 3.914 3.816 ( -0.841 0.000 2.441) 2.582 3.900 ( 2.408 -0.000 -2.721) 3.634 3.956 ( -0.708 0.000 -6.355) 6.394 3.997 ( -0.500 0.000 3.687) 3.721 4.054 ( -0.640 0.000 5.228) 5.267 4.073 ( -0.379 0.000 -2.236) 2.268 4.163 ( 1.047 -0.000 -1.149) 1.555 4.182 ( -4.020 0.000 -1.466) 4.279 4.195 ( 0.392 -0.000 -0.184) 0.433 4.225 ( -3.536 0.000 -0.464) 3.567 4.233 ( -1.105 0.000 -1.375) 1.764 4.296 ( -0.867 0.000 -0.180) 0.886 4.300 ( -0.115 0.000 -0.426) 0.441 4.802 ( 5.032 -0.000 -0.458) 5.052 4.810 ( 3.877 -0.000 -1.089) 4.027 4.870 ( 0.895 -0.000 0.967) 1.318 4.877 ( 1.530 -0.000 0.718) 1.691 4.918 ( -0.499 0.000 0.025) 0.500 4.926 ( 0.962 -0.000 -0.337) 1.020 4.986 ( -0.809 0.000 1.524) 1.726 5.013 ( -1.440 0.000 -0.640) 1.576 5.068 ( 1.199 -0.000 1.061) 1.601 5.080 ( -1.550 0.000 -0.124) 1.555 5.257 ( 8.155 -0.000 1.732) 8.337 5.296 ( -0.373 0.000 -0.466) 0.597 5.340 ( 4.048 -0.000 1.577) 4.345 5.484 ( 14.397 -0.000 -12.496) 19.063 5.651 ( -0.826 0.000 3.551) 3.645 5.735 ( 1.265 -0.000 -2.536) 2.835 5.783 ( 2.613 -0.000 -0.559) 2.673 5.803 ( 3.929 -0.000 -1.138) 4.090 6.063 ( -1.837 0.000 0.061) 1.838 6.064 ( -0.805 0.000 0.086) 0.810 6.119 ( -0.500 0.000 0.753) 0.903 6.137 ( -0.739 0.000 -0.768) 1.066 6.337 ( -4.284 0.000 5.603) 7.053 6.430 ( -2.698 0.000 -2.762) 3.861 ======================= Grid point 89 (35/42) ======================= q-point: ( 0.38 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.683 ( 8.267 -5.218 10.287) 14.191 0.765 ( 11.923 -7.976 5.310) 15.296 0.830 ( 6.887 -5.481 -2.086) 9.045 0.942 ( 2.810 -2.488 -8.650) 9.429 1.099 ( 5.202 -5.428 0.005) 7.518 1.134 ( 4.485 -4.559 -2.319) 6.803 1.260 ( 3.193 -7.208 3.598) 8.666 1.311 ( 0.821 -2.587 0.626) 2.786 1.347 ( -1.043 -3.014 -3.712) 4.894 1.389 ( 0.913 -4.240 -1.973) 4.765 1.528 ( -5.745 -1.319 1.383) 6.054 1.534 ( 3.881 -1.281 1.050) 4.220 1.586 ( -5.647 0.349 0.125) 5.659 1.609 ( 0.463 -1.977 -4.020) 4.504 1.716 ( -1.276 -2.251 2.767) 3.789 1.732 ( -0.998 -1.011 -0.231) 1.439 1.752 ( -1.299 -4.283 4.878) 6.620 1.779 ( 1.129 -4.052 0.888) 4.299 1.808 ( -4.358 -4.184 1.550) 6.237 1.858 ( -0.646 0.031 -0.175) 0.670 1.979 ( 0.294 -4.471 3.827) 5.893 2.033 ( -4.826 0.279 0.081) 4.835 2.057 ( 0.632 -2.200 -0.958) 2.481 2.117 ( -0.208 -1.629 -4.114) 4.429 2.126 ( -1.455 -2.562 0.444) 2.980 2.193 ( -2.153 -0.953 -4.386) 4.978 2.244 ( -2.842 1.476 -0.088) 3.204 2.270 ( -4.287 3.844 -1.830) 6.042 2.353 ( -0.167 -0.548 2.153) 2.228 2.369 ( -1.972 1.765 1.271) 2.936 2.399 ( 0.192 3.389 -0.510) 3.432 2.413 ( -1.249 0.506 -2.069) 2.469 2.568 ( 3.053 1.570 0.588) 3.483 2.582 ( 3.647 1.011 -0.515) 3.820 2.638 ( 5.127 0.403 3.228) 6.072 2.708 ( 2.062 3.661 -1.099) 4.343 2.754 ( -0.668 0.685 1.950) 2.172 2.766 ( -0.771 1.137 1.426) 1.980 2.779 ( -0.145 2.277 0.309) 2.302 2.834 ( -1.331 0.189 -1.758) 2.213 2.842 ( -2.975 -0.698 1.807) 3.550 2.878 ( -3.225 0.431 1.240) 3.481 2.984 ( -1.124 -1.055 -4.254) 4.525 3.065 ( 1.872 1.394 -5.074) 5.586 3.103 ( 1.635 3.643 -3.409) 5.251 3.114 ( 2.947 1.561 -2.317) 4.061 3.231 ( -4.501 2.517 3.204) 6.071 3.284 ( 0.979 1.785 0.290) 2.056 3.317 ( -0.635 2.676 -0.908) 2.897 3.349 ( -1.751 1.282 -3.329) 3.974 3.408 ( -0.402 2.031 1.087) 2.338 3.422 ( 1.504 2.132 0.591) 2.675 3.517 ( -0.617 -1.936 1.757) 2.686 3.536 ( 0.014 -0.421 1.088) 1.167 3.571 ( -3.775 1.279 1.079) 4.129 3.632 ( -0.929 2.142 -2.446) 3.382 3.712 ( 0.464 -0.864 4.656) 4.758 3.749 ( 0.348 -0.580 7.054) 7.087 3.771 ( 0.564 -0.626 -0.070) 0.845 3.853 ( 0.276 -0.727 2.198) 2.332 3.954 ( 2.601 -2.793 -2.234) 4.423 3.972 ( 1.563 -1.799 -1.761) 2.964 3.995 ( 0.869 0.235 2.860) 2.998 4.033 ( 1.761 1.259 0.129) 2.169 4.080 ( -1.841 0.375 1.114) 2.184 4.133 ( -1.882 3.145 -2.097) 4.223 4.161 ( -1.195 -1.136 -0.786) 1.827 4.182 ( -1.186 -0.888 -0.166) 1.491 4.201 ( 0.773 0.437 0.043) 0.889 4.232 ( -0.643 -0.152 -2.727) 2.806 4.302 ( -3.489 -1.109 0.160) 3.664 4.313 ( -2.602 -0.750 -0.542) 2.762 4.802 ( 1.155 2.049 -0.102) 2.354 4.804 ( 1.141 1.752 -0.281) 2.110 4.883 ( 2.991 -1.693 0.355) 3.456 4.894 ( 2.950 -1.458 -0.241) 3.299 4.970 ( 1.026 -3.490 0.278) 3.648 4.982 ( 1.542 -3.420 -0.328) 3.766 5.003 ( -0.241 -1.261 0.931) 1.586 5.024 ( -0.847 -1.108 -0.591) 1.514 5.102 ( -1.774 -3.866 0.946) 4.357 5.121 ( -1.697 -4.571 -0.640) 4.918 5.265 ( 3.535 2.027 0.852) 4.163 5.290 ( 0.497 1.196 -1.044) 1.664 5.390 ( 7.026 -1.038 4.717) 8.526 5.545 ( 7.672 1.055 -8.406) 11.429 5.625 ( -2.312 1.782 3.576) 4.617 5.722 ( 0.063 2.495 -4.531) 5.173 5.786 ( 2.601 0.496 2.439) 3.600 5.837 ( 4.392 -0.370 -1.905) 4.802 6.032 ( -2.066 1.993 0.119) 2.873 6.037 ( -0.981 2.185 -0.243) 2.408 6.115 ( -0.279 0.002 0.471) 0.548 6.129 ( -0.783 0.232 -0.744) 1.105 6.295 ( -2.238 1.689 5.439) 6.119 6.396 ( -1.969 1.895 -3.231) 4.232 ======================= Grid point 90 (36/42) ======================= q-point: ( 0.50 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 98 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.889 ( 8.099 -10.467 4.102) 13.856 1.005 ( 9.203 -9.132 1.016) 13.005 1.022 ( 4.937 -10.044 -1.655) 11.313 1.031 ( 2.317 -6.962 -4.439) 8.576 1.209 ( -2.172 -4.265 -2.313) 5.316 1.228 ( -0.834 -5.555 -2.770) 6.263 1.315 ( -2.078 -1.619 1.689) 3.129 1.366 ( -5.822 -4.441 1.207) 7.421 1.416 ( 0.841 -3.741 -2.289) 4.465 1.443 ( -7.497 -2.412 -2.553) 8.279 1.586 ( 1.117 -1.646 4.817) 5.211 1.599 ( 0.501 -3.094 1.935) 3.684 1.612 ( 3.589 -2.942 2.985) 5.518 1.668 ( 5.376 -3.630 -1.066) 6.574 1.712 ( -1.875 -1.128 1.175) 2.484 1.734 ( -0.495 -0.641 -0.501) 0.953 1.812 ( -1.267 -1.612 0.374) 2.084 1.832 ( -1.251 -0.562 0.249) 1.394 1.938 ( -2.235 -10.099 1.818) 10.502 1.960 ( -1.174 -10.473 0.365) 10.545 1.987 ( -0.930 1.335 2.915) 3.338 2.053 ( 0.718 -0.624 -1.959) 2.177 2.086 ( -2.384 2.004 0.930) 3.251 2.088 ( -1.743 0.045 0.075) 1.745 2.166 ( -0.170 -0.478 -1.666) 1.742 2.181 ( -0.242 -0.130 -1.913) 1.933 2.230 ( 1.056 -3.027 0.079) 3.207 2.290 ( 0.169 -5.388 -3.909) 6.659 2.309 ( -2.243 1.783 1.347) 3.165 2.323 ( -1.569 1.388 0.393) 2.132 2.372 ( 0.602 0.324 0.069) 0.687 2.404 ( -0.035 0.244 -2.631) 2.642 2.546 ( 1.017 2.009 0.560) 2.320 2.562 ( 1.804 2.409 -0.632) 3.075 2.627 ( 3.303 4.124 3.105) 6.129 2.672 ( 3.086 2.992 0.390) 4.316 2.713 ( -0.683 2.227 1.183) 2.613 2.725 ( -0.249 1.350 -0.240) 1.394 2.773 ( 1.780 0.264 1.876) 2.599 2.814 ( -1.651 1.260 -1.172) 2.385 2.840 ( -1.594 -0.127 0.994) 1.883 2.850 ( -2.516 0.854 -0.388) 2.685 2.935 ( -3.646 3.704 -0.071) 5.198 3.000 ( 0.332 5.460 -5.066) 7.456 3.056 ( 1.756 2.214 0.716) 2.915 3.126 ( 4.582 0.193 -3.394) 5.705 3.174 ( -2.357 0.913 0.626) 2.604 3.221 ( -1.416 2.374 -2.255) 3.567 3.307 ( 0.335 0.960 -0.317) 1.065 3.328 ( -0.026 0.304 -1.572) 1.601 3.356 ( -0.684 2.971 0.873) 3.171 3.382 ( -0.537 1.899 -1.346) 2.389 3.500 ( 0.059 1.741 3.860) 4.235 3.557 ( -0.565 -2.100 0.398) 2.211 3.583 ( -0.539 2.169 -1.725) 2.823 3.596 ( -1.085 -2.387 -0.960) 2.793 3.718 ( 0.148 0.270 4.871) 4.881 3.765 ( 0.043 -0.673 4.574) 4.624 3.796 ( 1.247 0.356 -0.332) 1.339 3.840 ( -1.095 -0.584 -0.334) 1.285 3.954 ( 0.054 2.983 1.722) 3.445 4.004 ( 0.556 -0.169 0.105) 0.591 4.017 ( 1.612 -0.467 2.044) 2.645 4.033 ( 2.073 0.840 -0.045) 2.237 4.061 ( 0.395 0.268 -1.871) 1.931 4.083 ( 0.485 1.078 -2.020) 2.340 4.176 ( 2.066 0.074 1.005) 2.298 4.190 ( 0.271 0.629 1.637) 1.774 4.242 ( -0.864 -3.580 -2.093) 4.236 4.246 ( -1.214 -3.558 -1.276) 3.970 4.296 ( -4.410 -1.267 -0.125) 4.590 4.301 ( -2.945 -0.394 -0.770) 3.070 4.775 ( -1.048 0.624 0.239) 1.243 4.783 ( -0.594 0.677 -0.453) 1.008 4.941 ( 3.268 -1.636 0.110) 3.657 4.950 ( 4.185 -1.682 -0.508) 4.539 5.002 ( -0.560 -0.313 0.675) 0.931 5.020 ( -0.474 -0.002 -0.614) 0.776 5.053 ( 1.294 -2.688 0.028) 2.984 5.058 ( 1.551 -2.754 -0.261) 3.171 5.172 ( 0.024 -3.489 0.667) 3.553 5.188 ( 2.113 -1.213 -0.722) 2.541 5.243 ( 0.149 1.313 0.894) 1.596 5.271 ( -1.000 -0.318 -1.284) 1.659 5.444 ( 2.894 -1.285 4.484) 5.489 5.557 ( 2.162 0.672 -4.600) 5.127 5.568 ( -2.788 2.057 2.718) 4.404 5.648 ( -1.189 4.637 -3.428) 5.888 5.804 ( 1.900 -0.719 3.172) 3.767 5.865 ( 4.004 0.234 -2.001) 4.482 5.970 ( -2.302 3.006 -0.168) 3.790 5.979 ( -1.059 3.137 -0.824) 3.412 6.116 ( -0.235 -0.165 0.185) 0.342 6.126 ( -0.184 -0.519 -0.453) 0.713 6.256 ( -0.788 1.524 4.303) 4.633 6.344 ( -0.730 2.668 -3.035) 4.106 ======================= Grid point 91 (37/42) ======================= q-point: ( 0.62 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.093 ( 3.029 -4.675 -0.525) 5.596 1.130 ( 2.241 -2.465 -3.394) 4.756 1.203 ( 6.895 -4.880 2.937) 8.943 1.247 ( 4.322 -5.842 -1.988) 7.534 1.274 ( -3.690 -7.111 0.378) 8.020 1.343 ( 0.672 -6.037 -3.577) 7.049 1.352 ( -3.676 -6.733 1.321) 7.784 1.398 ( -2.678 -3.226 -1.765) 4.549 1.443 ( -6.211 -2.541 2.199) 7.062 1.490 ( -1.306 -3.031 -0.957) 3.436 1.606 ( -0.485 -0.831 6.531) 6.601 1.623 ( 0.960 -0.050 1.156) 1.503 1.677 ( 2.426 -0.773 -2.441) 3.527 1.698 ( 2.356 -0.054 -0.029) 2.357 1.747 ( 0.264 -1.903 -0.556) 2.000 1.768 ( -1.816 -2.177 1.842) 3.381 1.792 ( -1.486 1.897 -0.960) 2.594 1.826 ( -2.520 -1.236 -0.876) 2.940 1.987 ( 0.205 1.418 1.911) 2.389 1.993 ( -0.761 0.316 2.044) 2.204 2.041 ( -0.571 2.038 -2.507) 3.281 2.052 ( -0.423 -2.306 -2.451) 3.392 2.134 ( 0.319 -6.205 0.861) 6.272 2.142 ( 0.336 -7.446 0.990) 7.519 2.171 ( -0.427 0.620 1.343) 1.540 2.201 ( -0.305 0.158 -1.351) 1.394 2.284 ( 1.797 -2.759 1.838) 3.771 2.302 ( 0.035 -1.113 0.240) 1.139 2.329 ( -0.985 -1.827 1.092) 2.345 2.351 ( 2.120 -0.262 0.414) 2.176 2.409 ( 1.288 -1.110 -2.180) 2.765 2.414 ( -1.095 -3.625 -4.469) 5.857 2.495 ( 0.325 4.835 0.572) 4.879 2.537 ( 1.222 5.896 -2.345) 6.462 2.544 ( 0.345 4.442 2.218) 4.977 2.581 ( 0.427 5.500 -0.624) 5.552 2.693 ( -0.128 -0.537 0.805) 0.976 2.725 ( 1.304 -1.273 -0.837) 2.006 2.773 ( 0.021 1.275 2.412) 2.728 2.786 ( -0.536 -1.350 3.399) 3.696 2.813 ( 0.102 2.926 -0.036) 2.928 2.820 ( -1.637 0.334 2.753) 3.220 2.887 ( -2.069 -0.109 -1.541) 2.582 2.921 ( -0.115 1.897 -5.069) 5.413 3.034 ( 0.630 0.852 2.590) 2.798 3.137 ( 2.234 1.414 -4.457) 5.182 3.145 ( -0.829 1.310 1.005) 1.848 3.195 ( 0.102 0.683 -1.902) 2.023 3.268 ( -1.438 2.559 0.267) 2.947 3.303 ( 0.306 1.775 -1.828) 2.566 3.325 ( -0.722 0.589 -0.149) 0.943 3.369 ( 1.246 -0.296 -1.831) 2.234 3.474 ( 0.136 1.011 2.959) 3.129 3.535 ( -0.412 1.318 -2.828) 3.147 3.591 ( -1.100 -1.327 1.980) 2.625 3.628 ( 0.203 -1.116 -0.698) 1.332 3.730 ( -0.026 -2.169 1.510) 2.643 3.758 ( -0.654 1.471 0.061) 1.610 3.772 ( -0.419 -0.078 5.794) 5.810 3.884 ( 0.483 -2.524 -3.327) 4.204 3.909 ( -0.673 1.136 3.759) 3.984 3.978 ( 0.139 2.388 3.214) 4.006 4.012 ( 1.379 2.068 -0.911) 2.647 4.024 ( 0.799 1.271 0.751) 1.679 4.053 ( -0.558 1.396 -3.368) 3.688 4.076 ( 0.260 0.634 -1.463) 1.616 4.168 ( 1.054 1.269 2.187) 2.740 4.203 ( 4.274 -0.238 -0.000) 4.281 4.262 ( -4.517 -0.864 0.140) 4.601 4.295 ( -1.168 -1.147 -2.208) 2.748 4.323 ( -0.671 -4.411 0.522) 4.492 4.340 ( -0.120 -4.183 -0.776) 4.256 4.765 ( -1.144 -0.216 0.166) 1.176 4.774 ( -0.862 -0.148 -0.564) 1.041 4.968 ( 2.781 0.857 0.281) 2.924 4.986 ( 2.549 0.464 -0.870) 2.733 5.002 ( -1.023 -0.292 0.673) 1.259 5.022 ( 0.259 -0.674 -0.868) 1.129 5.087 ( 0.693 -0.293 0.560) 0.938 5.102 ( 0.911 -0.756 -0.528) 1.296 5.154 ( 0.045 4.547 0.169) 4.550 5.161 ( 0.593 4.074 -0.400) 4.136 5.278 ( -0.898 -4.380 1.530) 4.725 5.315 ( -0.168 -3.651 -1.514) 3.956 5.485 ( 0.499 -2.449 3.475) 4.281 5.520 ( -1.478 1.221 1.596) 2.495 5.553 ( -0.922 4.461 -0.979) 4.660 5.569 ( 0.569 -0.974 -3.486) 3.664 5.832 ( 0.802 -1.441 2.598) 3.078 5.876 ( 2.337 1.332 -0.547) 2.745 5.908 ( -1.735 1.527 -1.264) 2.634 5.918 ( -0.825 2.699 -1.599) 3.244 6.120 ( -0.259 -0.529 1.066) 1.217 6.143 ( 0.153 -1.124 -0.597) 1.282 6.231 ( -0.154 0.727 2.628) 2.731 6.292 ( -0.013 2.640 -2.271) 3.483 ======================= Grid point 92 (38/42) ======================= q-point: (-0.25 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( 0.000 6.325 -0.351) 6.334 1.123 ( 0.000 2.606 -3.272) 4.183 1.209 ( 0.000 6.995 2.101) 7.304 1.269 ( 0.000 5.103 -2.318) 5.605 1.300 ( -0.000 -1.357 5.218) 5.391 1.414 ( -0.000 -0.229 3.938) 3.945 1.433 ( -0.000 -2.814 -5.123) 5.845 1.505 ( 0.000 0.698 -3.300) 3.373 1.526 ( -0.000 -7.313 0.517) 7.331 1.543 ( -0.000 -6.000 -0.710) 6.042 1.600 ( 0.000 2.594 2.397) 3.532 1.629 ( -0.000 -1.842 2.597) 3.184 1.662 ( 0.000 3.849 -1.599) 4.168 1.711 ( 0.000 0.582 -3.872) 3.916 1.717 ( -0.000 -1.173 5.605) 5.726 1.821 ( -0.000 -4.165 1.670) 4.487 1.857 ( -0.000 -2.477 -5.384) 5.927 1.872 ( -0.000 -6.719 -2.708) 7.244 1.955 ( -0.000 -0.770 2.643) 2.753 2.020 ( -0.000 -0.706 -2.294) 2.400 2.038 ( -0.000 -2.915 2.128) 3.610 2.094 ( -0.000 -1.017 -2.824) 3.001 2.134 ( 0.000 1.170 2.940) 3.164 2.179 ( 0.000 0.339 -0.914) 0.975 2.188 ( 0.000 0.249 2.631) 2.643 2.250 ( -0.000 -1.853 -2.255) 2.919 2.311 ( 0.000 12.169 3.095) 12.557 2.321 ( -0.000 -1.454 1.216) 1.896 2.352 ( 0.000 0.070 3.077) 3.078 2.356 ( -0.000 -3.024 -1.330) 3.303 2.376 ( 0.000 5.302 -0.711) 5.350 2.400 ( -0.000 -3.711 2.437) 4.439 2.427 ( -0.000 -1.106 0.501) 1.214 2.442 ( 0.000 5.106 0.624) 5.144 2.465 ( 0.000 1.947 -2.859) 3.459 2.518 ( 0.000 4.937 -3.273) 5.923 2.716 ( -0.000 -0.722 0.699) 1.005 2.739 ( 0.000 1.536 1.557) 2.187 2.771 ( -0.000 -2.696 -3.327) 4.283 2.782 ( 0.000 0.127 -1.929) 1.933 2.818 ( -0.000 -1.112 1.874) 2.179 2.840 ( -0.000 -4.025 4.823) 6.282 2.873 ( 0.000 0.572 -2.370) 2.438 2.951 ( -0.000 -3.834 -4.682) 6.052 3.029 ( 0.000 0.162 2.388) 2.393 3.107 ( 0.000 2.246 -4.637) 5.152 3.131 ( -0.000 -0.133 1.999) 2.004 3.173 ( 0.000 1.362 -1.487) 2.017 3.216 ( 0.000 1.604 1.406) 2.133 3.279 ( 0.000 0.872 -3.425) 3.534 3.323 ( -0.000 -0.440 1.929) 1.979 3.381 ( -0.000 -0.357 -1.792) 1.828 3.480 ( -0.000 -1.997 1.773) 2.670 3.543 ( -0.000 -2.152 -4.698) 5.167 3.599 ( 0.000 0.337 2.511) 2.533 3.636 ( 0.000 0.355 -0.215) 0.415 3.762 ( 0.000 0.991 7.782) 7.844 3.763 ( -0.000 -2.273 4.288) 4.853 3.818 ( -0.000 -6.336 0.591) 6.364 3.891 ( 0.000 0.228 3.033) 3.041 3.912 ( 0.000 0.914 -3.079) 3.212 3.935 ( 0.000 1.786 2.596) 3.151 3.979 ( 0.000 2.387 -2.707) 3.609 3.990 ( 0.000 1.249 1.174) 1.714 3.999 ( 0.000 3.332 -2.212) 3.999 4.060 ( 0.000 1.207 -2.862) 3.106 4.155 ( 0.000 0.689 2.005) 2.120 4.212 ( 0.000 0.715 -2.194) 2.307 4.271 ( -0.000 -1.393 1.340) 1.933 4.313 ( -0.000 -1.061 -2.097) 2.350 4.393 ( -0.000 -2.689 0.421) 2.721 4.407 ( -0.000 -2.763 -0.741) 2.861 4.765 ( -0.000 -0.146 0.095) 0.175 4.775 ( -0.000 -0.253 -0.703) 0.747 4.954 ( 0.000 1.378 0.673) 1.534 4.977 ( 0.000 1.048 -0.990) 1.441 4.999 ( 0.000 0.304 0.932) 0.980 5.031 ( 0.000 0.300 -1.688) 1.715 5.059 ( 0.000 4.717 0.905) 4.803 5.077 ( 0.000 4.577 -0.518) 4.606 5.078 ( 0.000 1.158 1.026) 1.548 5.099 ( 0.000 1.159 -0.686) 1.346 5.341 ( -0.000 -2.326 1.151) 2.595 5.371 ( -0.000 -2.008 -1.273) 2.377 5.481 ( 0.000 2.926 1.433) 3.258 5.505 ( 0.000 0.059 -0.460) 0.463 5.547 ( -0.000 -3.958 2.337) 4.596 5.601 ( -0.000 -1.975 -2.059) 2.853 5.838 ( 0.000 2.605 0.370) 2.631 5.867 ( 0.000 2.585 -2.089) 3.324 5.871 ( -0.000 -2.528 1.486) 2.932 5.906 ( -0.000 -1.011 -1.415) 1.739 6.131 ( -0.000 -0.503 1.988) 2.050 6.155 ( 0.000 0.163 0.089) 0.186 6.239 ( -0.000 -1.968 -0.244) 1.983 6.250 ( 0.000 1.584 -0.882) 1.813 ======================= Grid point 97 (39/42) ======================= q-point: ( 0.38 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.698 ( 6.795 -0.000 12.985) 14.656 0.752 ( 11.779 -0.000 4.845) 12.736 0.813 ( 1.653 -0.000 0.440) 1.711 0.926 ( -0.995 0.000 -5.491) 5.581 1.105 ( 9.594 -0.000 -0.810) 9.628 1.117 ( 0.143 -0.000 -2.017) 2.022 1.241 ( 10.468 -0.000 -2.283) 10.714 1.264 ( -3.618 0.000 -5.234) 6.363 1.345 ( 2.061 -0.000 0.446) 2.108 1.351 ( 9.793 -0.000 -1.527) 9.912 1.483 ( -4.428 0.000 1.596) 4.707 1.537 ( -0.793 0.000 1.602) 1.788 1.545 ( -4.240 0.000 -3.033) 5.213 1.604 ( 0.419 -0.000 -3.671) 3.695 1.666 ( -0.522 0.000 5.174) 5.200 1.685 ( -0.132 0.000 2.959) 2.962 1.725 ( -2.581 0.000 4.625) 5.296 1.749 ( -2.657 0.000 1.935) 3.287 1.761 ( -0.119 0.000 -2.345) 2.348 1.836 ( -7.429 0.000 -2.096) 7.719 1.924 ( -1.983 0.000 6.463) 6.760 2.001 ( -4.505 0.000 3.491) 5.699 2.042 ( 1.882 -0.000 -0.504) 1.948 2.075 ( -1.071 0.000 -1.936) 2.212 2.092 ( -0.707 0.000 -4.332) 4.389 2.168 ( -0.349 0.000 -6.908) 6.917 2.278 ( -2.592 0.000 0.612) 2.664 2.293 ( -2.678 0.000 -0.460) 2.717 2.342 ( -0.911 0.000 0.519) 1.048 2.360 ( -0.093 0.000 -0.277) 0.293 2.420 ( -1.130 0.000 0.494) 1.234 2.433 ( -0.289 0.000 -0.192) 0.347 2.611 ( 3.771 -0.000 0.315) 3.784 2.613 ( 3.630 -0.000 0.246) 3.639 2.670 ( 4.997 -0.000 3.741) 6.242 2.753 ( -0.754 0.000 2.116) 2.246 2.762 ( 0.298 -0.000 -0.337) 0.449 2.767 ( -2.099 0.000 1.773) 2.747 2.788 ( -3.878 0.000 2.806) 4.786 2.797 ( -0.647 0.000 -1.460) 1.597 2.835 ( -0.618 0.000 -2.443) 2.520 2.905 ( -0.414 0.000 7.406) 7.418 2.940 ( -0.930 0.000 -10.625) 10.666 3.089 ( 1.832 -0.000 -5.405) 5.708 3.145 ( 5.399 -0.000 -2.085) 5.788 3.148 ( -0.474 0.000 -4.702) 4.726 3.229 ( -4.311 0.000 2.141) 4.814 3.305 ( -0.520 0.000 -0.150) 0.542 3.332 ( -4.390 0.000 -3.257) 5.467 3.371 ( 2.089 -0.000 -2.652) 3.376 3.424 ( -1.048 0.000 2.863) 3.049 3.450 ( 0.667 -0.000 2.273) 2.369 3.490 ( 0.262 -0.000 0.954) 0.989 3.517 ( 0.910 -0.000 -1.357) 1.634 3.618 ( -2.206 0.000 2.886) 3.633 3.630 ( -1.776 0.000 1.184) 2.134 3.702 ( 0.900 -0.000 4.052) 4.151 3.746 ( -0.415 0.000 6.473) 6.486 3.752 ( -2.552 0.000 2.320) 3.449 3.848 ( 2.983 -0.000 -2.787) 4.082 3.924 ( 0.969 -0.000 1.690) 1.948 3.965 ( 2.794 -0.000 -3.199) 4.247 3.992 ( -0.132 0.000 4.123) 4.125 4.065 ( -1.070 0.000 -1.128) 1.554 4.065 ( 2.343 -0.000 1.608) 2.842 4.125 ( -4.188 0.000 -2.694) 4.979 4.163 ( -4.173 0.000 -1.337) 4.382 4.176 ( 0.710 -0.000 -2.063) 2.182 4.212 ( 0.301 -0.000 0.271) 0.405 4.221 ( -0.688 0.000 -0.860) 1.102 4.286 ( -0.565 0.000 0.242) 0.614 4.298 ( -0.143 0.000 -0.896) 0.908 4.850 ( 1.876 -0.000 0.258) 1.894 4.858 ( 3.550 -0.000 -0.481) 3.583 4.887 ( 2.057 -0.000 0.194) 2.066 4.896 ( 1.192 -0.000 -0.423) 1.265 4.912 ( -0.179 0.000 0.928) 0.945 4.935 ( 0.220 -0.000 -0.892) 0.919 4.975 ( -0.755 0.000 0.826) 1.119 4.990 ( -1.996 0.000 -0.351) 2.026 5.060 ( -1.398 0.000 0.450) 1.469 5.070 ( -0.411 0.000 -0.068) 0.417 5.289 ( -0.521 0.000 0.523) 0.739 5.303 ( 0.881 -0.000 -1.027) 1.353 5.449 ( 10.199 -0.000 5.636) 11.653 5.616 ( 6.859 -0.000 -8.098) 10.612 5.628 ( -3.138 0.000 4.398) 5.403 5.748 ( 0.604 -0.000 -5.682) 5.714 5.814 ( 2.048 -0.000 1.204) 2.376 5.853 ( 3.596 -0.000 -1.588) 3.930 6.037 ( -2.103 0.000 0.666) 2.206 6.053 ( -0.798 0.000 -0.554) 0.972 6.112 ( -0.516 0.000 0.469) 0.698 6.126 ( -0.867 0.000 -0.808) 1.185 6.298 ( -2.011 0.000 5.667) 6.013 6.401 ( -1.699 0.000 -3.282) 3.696 ======================= Grid point 98 (40/42) ======================= q-point: ( 0.50 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.784 ( 7.293 -5.561 7.885) 12.095 0.859 ( -2.552 -5.733 3.094) 6.996 0.898 ( 7.615 -7.432 1.602) 10.760 0.949 ( -0.921 -4.083 -4.719) 6.308 1.147 ( 1.116 -3.028 -2.331) 3.981 1.184 ( 6.140 -2.258 -4.899) 8.173 1.260 ( -2.178 -2.364 -0.622) 3.274 1.290 ( -3.330 0.509 -0.503) 3.406 1.343 ( -0.484 -2.337 -1.652) 2.902 1.408 ( -2.483 2.041 -3.601) 4.827 1.516 ( -1.705 -2.890 3.719) 5.009 1.568 ( 9.886 -5.531 0.094) 11.329 1.587 ( 3.996 -2.753 2.216) 5.334 1.637 ( 2.894 -3.111 -2.063) 4.724 1.680 ( -3.690 -0.165 2.819) 4.647 1.712 ( -0.575 -2.556 1.656) 3.099 1.745 ( -0.358 -4.281 1.895) 4.695 1.769 ( -3.603 -5.390 0.436) 6.498 1.786 ( -2.889 -2.109 -0.346) 3.593 1.806 ( -3.663 -3.844 0.425) 5.327 1.977 ( -0.356 -5.845 5.448) 7.998 1.990 ( -1.085 -0.390 5.086) 5.215 2.068 ( 0.761 -0.795 -1.625) 1.962 2.112 ( -0.619 -1.513 -4.899) 5.165 2.114 ( -0.328 -4.661 -1.232) 4.832 2.185 ( 0.795 -0.579 -4.116) 4.232 2.206 ( -2.550 1.674 -1.120) 3.250 2.228 ( -1.961 4.548 -1.806) 5.272 2.341 ( -0.840 0.335 1.985) 2.182 2.353 ( -0.575 2.489 2.506) 3.578 2.396 ( -0.852 0.486 -2.398) 2.591 2.411 ( 0.788 1.866 -2.021) 2.861 2.598 ( 1.390 2.549 1.321) 3.190 2.620 ( 1.864 2.085 -0.515) 2.844 2.696 ( 3.544 0.704 2.691) 4.505 2.720 ( -0.277 2.020 2.686) 3.372 2.753 ( -0.051 1.243 -1.543) 1.982 2.758 ( -0.016 1.362 3.693) 3.936 2.776 ( -0.489 -0.492 1.562) 1.709 2.803 ( -1.977 -1.520 0.602) 2.566 2.824 ( -0.612 0.957 -2.598) 2.835 2.848 ( -1.484 1.726 -0.014) 2.276 2.976 ( -0.206 -0.325 -3.325) 3.347 3.089 ( 1.385 1.977 -7.852) 8.214 3.113 ( 0.709 3.042 0.566) 3.174 3.166 ( 0.886 2.187 -0.056) 2.360 3.182 ( 0.972 1.409 -1.353) 2.182 3.253 ( -4.790 2.245 -4.819) 7.155 3.327 ( 1.282 0.090 -0.010) 1.285 3.356 ( 1.897 2.152 -1.853) 3.415 3.393 ( -1.552 1.893 1.884) 3.089 3.424 ( -0.747 3.234 0.322) 3.334 3.513 ( 0.013 -1.955 1.342) 2.371 3.534 ( -0.826 2.747 5.536) 6.235 3.543 ( -0.186 -2.007 -1.318) 2.408 3.627 ( -0.153 1.644 -2.799) 3.250 3.722 ( 0.750 -0.529 5.860) 5.931 3.749 ( -0.287 -0.906 4.470) 4.570 3.771 ( -0.234 -2.535 1.900) 3.177 3.853 ( -0.153 1.059 -0.689) 1.273 3.967 ( 0.015 -2.182 1.187) 2.484 3.999 ( 1.013 -0.747 1.751) 2.156 4.012 ( 2.884 -1.401 1.643) 3.603 4.052 ( -2.377 -0.359 0.738) 2.514 4.070 ( 2.999 1.272 -1.274) 3.498 4.109 ( -2.000 1.637 -2.551) 3.631 4.146 ( -0.896 -3.053 -1.691) 3.603 4.168 ( -0.760 -0.394 -1.987) 2.163 4.213 ( 0.407 0.587 0.069) 0.717 4.226 ( 0.227 -0.568 -0.475) 0.774 4.265 ( -2.120 1.070 0.567) 2.442 4.291 ( -0.835 0.509 -1.528) 1.815 4.806 ( 0.051 3.299 0.193) 3.305 4.812 ( 0.175 2.557 -0.252) 2.576 4.914 ( 1.402 -2.227 0.942) 2.795 4.936 ( 3.055 -1.884 -0.663) 3.650 4.982 ( 0.569 -2.703 0.032) 2.762 4.989 ( -0.883 -3.432 -0.424) 3.569 5.002 ( 0.301 -2.728 0.331) 2.765 5.011 ( -0.681 -2.686 -0.266) 2.784 5.083 ( -0.920 -2.772 0.672) 2.996 5.100 ( -1.119 -5.089 -0.746) 5.264 5.283 ( 0.248 0.669 0.329) 0.786 5.296 ( 0.389 1.207 -0.932) 1.573 5.486 ( 6.543 2.036 5.065) 8.522 5.585 ( -3.755 1.710 4.774) 6.310 5.616 ( 3.090 2.995 -5.777) 7.204 5.719 ( -0.367 3.271 -6.403) 7.200 5.812 ( 1.238 0.474 3.566) 3.805 5.887 ( 2.778 -0.725 -2.775) 3.993 6.005 ( -1.796 2.160 0.787) 2.918 6.026 ( -0.608 2.303 -0.847) 2.527 6.112 ( -0.134 -0.240 0.155) 0.316 6.120 ( -0.423 0.050 -0.649) 0.776 6.276 ( -0.751 1.151 5.288) 5.464 6.378 ( -0.747 1.527 -3.380) 3.784 ======================= Grid point 99 (41/42) ======================= q-point: ( 0.62 0.38 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 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| 0.976 ( -0.000 -8.712 1.790) 8.894 1.000 ( -0.000 -12.958 3.050) 13.312 1.053 ( -0.000 -6.327 -4.119) 7.550 1.096 ( -0.000 -10.859 -3.629) 11.450 1.212 ( 0.000 1.391 4.458) 4.670 1.234 ( -0.000 -4.531 -1.139) 4.672 1.274 ( -0.000 -4.800 -2.644) 5.481 1.320 ( -0.000 -1.702 -4.159) 4.494 1.369 ( -0.000 -2.782 0.751) 2.882 1.429 ( -0.000 -4.409 -3.270) 5.489 1.572 ( -0.000 -2.990 6.072) 6.769 1.619 ( -0.000 -0.041 4.229) 4.229 1.651 ( -0.000 -2.340 2.763) 3.621 1.695 ( -0.000 -2.980 -1.715) 3.438 1.704 ( 0.000 0.146 -2.744) 2.748 1.772 ( -0.000 -1.845 -2.704) 3.273 1.781 ( -0.000 -0.621 1.700) 1.810 1.804 ( -0.000 -1.557 0.840) 1.769 1.919 ( -0.000 -10.505 2.856) 10.886 1.955 ( -0.000 -10.794 0.176) 10.795 1.988 ( 0.000 0.326 3.743) 3.758 2.062 ( 0.000 4.447 0.984) 4.554 2.069 ( -0.000 -0.852 0.893) 1.234 2.072 ( -0.000 -0.131 -3.059) 3.061 2.158 ( -0.000 -0.199 -0.409) 0.455 2.188 ( -0.000 -1.757 -2.173) 2.794 2.238 ( -0.000 -7.299 -0.420) 7.311 2.288 ( 0.000 2.895 2.900) 4.098 2.293 ( -0.000 -7.050 -4.356) 8.287 2.313 ( 0.000 1.791 0.690) 1.919 2.373 ( 0.000 1.378 -1.316) 1.905 2.406 ( -0.000 -0.395 -3.309) 3.332 2.551 ( 0.000 2.609 1.206) 2.875 2.574 ( 0.000 2.413 -0.561) 2.477 2.652 ( 0.000 5.499 3.625) 6.586 2.701 ( 0.000 0.920 0.695) 1.153 2.702 ( 0.000 2.986 2.217) 3.719 2.720 ( 0.000 1.025 -0.685) 1.233 2.790 ( 0.000 2.480 -2.209) 3.321 2.803 ( -0.000 -1.317 3.570) 3.805 2.812 ( 0.000 1.959 -2.074) 2.853 2.848 ( -0.000 -2.668 -0.025) 2.668 2.907 ( 0.000 6.242 1.486) 6.417 3.002 ( 0.000 5.753 -5.271) 7.803 3.070 ( 0.000 2.545 3.461) 4.296 3.142 ( -0.000 -0.053 0.425) 0.428 3.188 ( -0.000 -0.788 -2.853) 2.959 3.194 ( 0.000 2.542 -6.105) 6.613 3.317 ( 0.000 2.664 -1.083) 2.876 3.328 ( 0.000 0.836 -2.344) 2.489 3.348 ( 0.000 2.738 1.001) 2.915 3.370 ( 0.000 0.435 -0.494) 0.658 3.501 ( 0.000 1.387 4.421) 4.633 3.554 ( -0.000 -2.227 1.553) 2.715 3.580 ( 0.000 3.045 -2.870) 4.184 3.590 ( -0.000 -2.658 -1.137) 2.891 3.719 ( 0.000 0.513 5.325) 5.349 3.766 ( -0.000 -0.636 3.945) 3.996 3.809 ( 0.000 3.132 0.054) 3.133 3.827 ( -0.000 -3.165 -1.325) 3.431 3.954 ( 0.000 3.166 2.097) 3.797 4.006 ( 0.000 0.505 0.430) 0.663 4.029 ( -0.000 -0.597 2.982) 3.041 4.043 ( 0.000 1.316 0.030) 1.316 4.064 ( -0.000 -0.311 -2.303) 2.324 4.091 ( 0.000 0.613 -2.076) 2.164 4.197 ( 0.000 1.310 1.785) 2.214 4.198 ( -0.000 -2.599 0.631) 2.674 4.234 ( -0.000 -4.394 -0.184) 4.398 4.239 ( -0.000 -0.058 -1.270) 1.272 4.255 ( -0.000 -3.156 -0.529) 3.200 4.282 ( -0.000 -0.200 -2.166) 2.175 4.767 ( 0.000 1.021 0.367) 1.085 4.779 ( 0.000 1.030 -0.566) 1.175 4.965 ( -0.000 -2.349 0.953) 2.535 4.989 ( -0.000 -2.321 -0.802) 2.456 4.994 ( 0.000 0.316 0.216) 0.383 5.009 ( 0.000 0.301 -0.760) 0.817 5.062 ( -0.000 -2.646 -0.019) 2.646 5.069 ( -0.000 -2.916 -0.359) 2.938 5.165 ( -0.000 -5.448 1.472) 5.643 5.198 ( -0.000 -3.709 -1.255) 3.916 5.249 ( 0.000 3.204 0.237) 3.213 5.267 ( 0.000 1.283 -1.082) 1.678 5.469 ( 0.000 0.768 4.447) 4.513 5.542 ( 0.000 1.579 3.776) 4.093 5.574 ( 0.000 1.642 -4.544) 4.832 5.639 ( 0.000 4.837 -3.995) 6.273 5.817 ( -0.000 -0.546 3.910) 3.948 5.902 ( 0.000 0.137 -3.169) 3.172 5.944 ( 0.000 3.274 0.786) 3.367 5.971 ( 0.000 3.165 -1.310) 3.425 6.114 ( -0.000 -0.072 0.194) 0.207 6.125 ( -0.000 -0.744 -0.499) 0.896 6.251 ( 0.000 1.302 4.309) 4.501 6.339 ( 0.000 2.393 -3.063) 3.887 ======================= Grid point 108 (42/42) ======================= q-point: (-0.50 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 34 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.769 ( 0.000 -0.000 10.339) 10.339 0.793 ( -0.000 0.000 4.835) 4.835 0.858 ( -0.000 0.000 2.148) 2.148 0.886 ( 0.000 -0.000 -1.626) 1.626 1.120 ( -0.000 0.000 -2.791) 2.791 1.187 ( 0.000 -0.000 -8.026) 8.026 1.228 ( 0.000 -0.000 -3.307) 3.307 1.274 ( -0.000 0.000 -5.983) 5.983 1.359 ( 0.000 -0.000 3.767) 3.767 1.469 ( 0.000 -0.000 -5.075) 5.075 1.481 ( 0.000 -0.000 4.434) 4.434 1.501 ( -0.000 0.000 4.624) 4.624 1.578 ( 0.000 -0.000 -4.369) 4.369 1.596 ( -0.000 0.000 -3.042) 3.042 1.673 ( 0.000 -0.000 0.232) 0.232 1.675 ( 0.000 -0.000 7.122) 7.122 1.694 ( -0.000 0.000 -1.291) 1.291 1.716 ( 0.000 -0.000 4.642) 4.642 1.736 ( 0.000 -0.000 0.945) 0.945 1.764 ( 0.000 -0.000 -2.115) 2.115 1.906 ( 0.000 -0.000 8.638) 8.638 1.985 ( 0.000 -0.000 4.866) 4.866 2.054 ( 0.000 -0.000 0.575) 0.575 2.069 ( 0.000 -0.000 -1.875) 1.875 2.087 ( 0.000 -0.000 -6.686) 6.686 2.171 ( 0.000 -0.000 -7.823) 7.823 2.259 ( 0.000 -0.000 0.083) 0.083 2.271 ( 0.000 -0.000 -0.917) 0.917 2.336 ( 0.000 -0.000 1.428) 1.428 2.358 ( 0.000 -0.000 -0.012) 0.012 2.412 ( 0.000 -0.000 0.628) 0.628 2.433 ( -0.000 0.000 -0.682) 0.682 2.640 ( -0.000 0.000 0.586) 0.586 2.641 ( 0.000 -0.000 0.477) 0.477 2.713 ( 0.000 -0.000 2.337) 2.337 2.748 ( 0.000 -0.000 1.877) 1.877 2.752 ( -0.000 0.000 4.051) 4.051 2.753 ( -0.000 0.000 3.903) 3.903 2.754 ( 0.000 -0.000 -0.015) 0.015 2.796 ( 0.000 -0.000 -3.090) 3.090 2.831 ( 0.000 -0.000 -2.449) 2.449 2.904 ( 0.000 -0.000 7.700) 7.700 2.934 ( -0.000 0.000 -11.211) 11.211 3.110 ( 0.000 -0.000 -9.285) 9.285 3.137 ( -0.000 0.000 2.139) 2.139 3.200 ( 0.000 -0.000 -1.114) 1.114 3.218 ( 0.000 -0.000 -1.802) 1.802 3.236 ( -0.000 0.000 -6.779) 6.779 3.331 ( 0.000 -0.000 1.499) 1.499 3.387 ( 0.000 -0.000 -3.002) 3.002 3.418 ( -0.000 0.000 3.214) 3.214 3.454 ( -0.000 0.000 2.268) 2.268 3.494 ( 0.000 -0.000 1.373) 1.373 3.524 ( -0.000 0.000 -1.737) 1.737 3.602 ( 0.000 -0.000 3.274) 3.274 3.618 ( 0.000 -0.000 0.809) 0.809 3.712 ( -0.000 0.000 5.588) 5.588 3.733 ( 0.000 -0.000 4.529) 4.529 3.740 ( 0.000 -0.000 3.527) 3.527 3.864 ( 0.000 -0.000 -5.804) 5.804 3.928 ( 0.000 -0.000 4.638) 4.638 3.992 ( 0.000 -0.000 4.233) 4.233 4.008 ( -0.000 0.000 -1.569) 1.569 4.040 ( 0.000 -0.000 1.377) 1.377 4.096 ( 0.000 -0.000 -4.476) 4.476 4.102 ( -0.000 0.000 -3.220) 3.220 4.116 ( 0.000 -0.000 1.553) 1.553 4.180 ( 0.000 -0.000 -3.001) 3.001 4.215 ( 0.000 -0.000 -0.022) 0.022 4.217 ( 0.000 -0.000 -0.220) 0.220 4.283 ( -0.000 0.000 0.388) 0.388 4.297 ( 0.000 -0.000 -1.064) 1.064 4.860 ( -0.000 0.000 0.791) 0.791 4.885 ( 0.000 -0.000 -1.285) 1.285 4.896 ( -0.000 0.000 1.324) 1.324 4.909 ( -0.000 0.000 0.501) 0.501 4.920 ( 0.000 -0.000 -0.353) 0.353 4.931 ( 0.000 -0.000 -1.554) 1.554 4.971 ( 0.000 -0.000 0.236) 0.236 4.972 ( 0.000 -0.000 0.082) 0.082 5.050 ( -0.000 0.000 0.727) 0.727 5.066 ( 0.000 -0.000 -0.318) 0.318 5.285 ( 0.000 -0.000 0.798) 0.798 5.307 ( 0.000 -0.000 -1.336) 1.336 5.545 ( -0.000 0.000 4.497) 4.497 5.579 ( 0.000 -0.000 6.080) 6.080 5.660 ( 0.000 -0.000 -4.976) 4.976 5.751 ( 0.000 -0.000 -8.169) 8.169 5.828 ( 0.000 -0.000 2.059) 2.059 5.879 ( 0.000 -0.000 -2.035) 2.035 6.021 ( 0.000 -0.000 1.180) 1.180 6.047 ( 0.000 -0.000 -0.921) 0.921 6.108 ( 0.000 -0.000 0.302) 0.302 6.119 ( -0.000 0.000 -0.818) 0.818 6.285 ( 0.000 -0.000 5.562) 5.562 6.390 ( 0.000 -0.000 -3.407) 3.407 =================== 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 3/18432 10.0 185.004 151.818 65.993 0.000 0.000 -0.000 3/18432 20.0 23.990 23.511 9.678 0.000 0.000 -0.000 3/18432 30.0 9.487 9.850 4.036 0.000 0.000 -0.000 3/18432 40.0 5.523 5.910 2.443 0.000 0.000 -0.000 3/18432 50.0 3.845 4.182 1.750 0.000 0.000 -0.000 3/18432 60.0 2.950 3.239 1.371 0.000 0.000 -0.000 3/18432 70.0 2.399 2.650 1.132 0.000 0.000 -0.000 3/18432 80.0 2.028 2.249 0.968 0.000 0.000 -0.000 3/18432 90.0 1.760 1.957 0.848 0.000 0.000 -0.000 3/18432 100.0 1.557 1.734 0.755 0.000 0.000 -0.000 3/18432 110.0 1.398 1.559 0.682 0.000 0.000 -0.000 3/18432 120.0 1.269 1.417 0.622 0.000 0.000 -0.000 3/18432 130.0 1.163 1.300 0.572 0.000 0.000 -0.000 3/18432 140.0 1.074 1.201 0.529 0.000 0.000 -0.000 3/18432 150.0 0.997 1.116 0.493 0.000 0.000 -0.000 3/18432 160.0 0.932 1.043 0.461 0.000 0.000 -0.000 3/18432 170.0 0.874 0.979 0.434 0.000 0.000 -0.000 3/18432 180.0 0.823 0.922 0.409 0.000 0.000 -0.000 3/18432 190.0 0.778 0.872 0.387 0.000 0.000 -0.000 3/18432 200.0 0.738 0.827 0.368 0.000 0.000 -0.000 3/18432 210.0 0.702 0.787 0.350 0.000 0.000 -0.000 3/18432 220.0 0.669 0.750 0.334 0.000 0.000 -0.000 3/18432 230.0 0.639 0.717 0.319 0.000 0.000 -0.000 3/18432 240.0 0.612 0.686 0.306 0.000 0.000 -0.000 3/18432 250.0 0.587 0.658 0.293 0.000 0.000 -0.000 3/18432 260.0 0.564 0.632 0.282 0.000 0.000 -0.000 3/18432 270.0 0.542 0.609 0.272 0.000 0.000 -0.000 3/18432 280.0 0.523 0.587 0.262 0.000 0.000 -0.000 3/18432 290.0 0.504 0.566 0.253 0.000 0.000 -0.000 3/18432 300.0 0.487 0.547 0.244 0.000 0.000 -0.000 3/18432 310.0 0.471 0.529 0.236 0.000 0.000 -0.000 3/18432 320.0 0.457 0.512 0.229 0.000 0.000 -0.000 3/18432 330.0 0.443 0.497 0.222 0.000 0.000 -0.000 3/18432 340.0 0.429 0.482 0.215 0.000 0.000 -0.000 3/18432 350.0 0.417 0.468 0.209 0.000 0.000 -0.000 3/18432 360.0 0.405 0.455 0.203 0.000 0.000 -0.000 3/18432 370.0 0.394 0.442 0.198 0.000 0.000 -0.000 3/18432 380.0 0.384 0.431 0.193 0.000 0.000 -0.000 3/18432 390.0 0.374 0.420 0.188 0.000 0.000 -0.000 3/18432 400.0 0.364 0.409 0.183 0.000 0.000 -0.000 3/18432 410.0 0.355 0.399 0.179 0.000 0.000 -0.000 3/18432 420.0 0.347 0.389 0.174 0.000 0.000 -0.000 3/18432 430.0 0.339 0.380 0.170 0.000 0.000 -0.000 3/18432 440.0 0.331 0.372 0.166 0.000 0.000 -0.000 3/18432 450.0 0.324 0.363 0.163 0.000 0.000 -0.000 3/18432 460.0 0.317 0.355 0.159 0.000 0.000 -0.000 3/18432 470.0 0.310 0.348 0.156 0.000 0.000 -0.000 3/18432 480.0 0.303 0.341 0.152 0.000 0.000 -0.000 3/18432 490.0 0.297 0.334 0.149 0.000 0.000 -0.000 3/18432 500.0 0.291 0.327 0.146 0.000 0.000 -0.000 3/18432 510.0 0.285 0.320 0.144 0.000 0.000 -0.000 3/18432 520.0 0.280 0.314 0.141 0.000 0.000 -0.000 3/18432 530.0 0.275 0.308 0.138 0.000 0.000 -0.000 3/18432 540.0 0.269 0.303 0.136 0.000 0.000 -0.000 3/18432 550.0 0.265 0.297 0.133 0.000 0.000 -0.000 3/18432 560.0 0.260 0.292 0.131 0.000 0.000 -0.000 3/18432 570.0 0.255 0.287 0.128 0.000 0.000 -0.000 3/18432 580.0 0.251 0.282 0.126 0.000 0.000 -0.000 3/18432 590.0 0.247 0.277 0.124 0.000 0.000 -0.000 3/18432 600.0 0.242 0.272 0.122 0.000 0.000 -0.000 3/18432 610.0 0.238 0.268 0.120 0.000 0.000 -0.000 3/18432 620.0 0.235 0.263 0.118 0.000 0.000 -0.000 3/18432 630.0 0.231 0.259 0.116 0.000 0.000 -0.000 3/18432 640.0 0.227 0.255 0.114 0.000 0.000 -0.000 3/18432 650.0 0.224 0.251 0.113 0.000 0.000 -0.000 3/18432 660.0 0.220 0.247 0.111 0.000 0.000 -0.000 3/18432 670.0 0.217 0.244 0.109 0.000 0.000 -0.000 3/18432 680.0 0.214 0.240 0.108 0.000 0.000 -0.000 3/18432 690.0 0.211 0.237 0.106 0.000 0.000 -0.000 3/18432 700.0 0.208 0.233 0.105 0.000 0.000 -0.000 3/18432 710.0 0.205 0.230 0.103 0.000 0.000 -0.000 3/18432 720.0 0.202 0.227 0.102 0.000 0.000 -0.000 3/18432 730.0 0.199 0.224 0.100 0.000 0.000 -0.000 3/18432 740.0 0.196 0.221 0.099 0.000 0.000 -0.000 3/18432 750.0 0.194 0.218 0.098 0.000 0.000 -0.000 3/18432 760.0 0.191 0.215 0.096 0.000 0.000 -0.000 3/18432 770.0 0.189 0.212 0.095 0.000 0.000 -0.000 3/18432 780.0 0.186 0.209 0.094 0.000 0.000 -0.000 3/18432 790.0 0.184 0.207 0.093 0.000 0.000 -0.000 3/18432 800.0 0.182 0.204 0.091 0.000 0.000 -0.000 3/18432 810.0 0.179 0.202 0.090 0.000 0.000 -0.000 3/18432 820.0 0.177 0.199 0.089 0.000 0.000 -0.000 3/18432 830.0 0.175 0.197 0.088 0.000 0.000 -0.000 3/18432 840.0 0.173 0.194 0.087 0.000 0.000 -0.000 3/18432 850.0 0.171 0.192 0.086 0.000 0.000 -0.000 3/18432 860.0 0.169 0.190 0.085 0.000 0.000 -0.000 3/18432 870.0 0.167 0.188 0.084 0.000 0.000 -0.000 3/18432 880.0 0.165 0.185 0.083 0.000 0.000 -0.000 3/18432 890.0 0.163 0.183 0.082 0.000 0.000 -0.000 3/18432 900.0 0.161 0.181 0.081 0.000 0.000 -0.000 3/18432 910.0 0.160 0.179 0.080 0.000 0.000 -0.000 3/18432 920.0 0.158 0.177 0.080 0.000 0.000 -0.000 3/18432 930.0 0.156 0.175 0.079 0.000 0.000 -0.000 3/18432 940.0 0.155 0.174 0.078 0.000 0.000 -0.000 3/18432 950.0 0.153 0.172 0.077 0.000 0.000 -0.000 3/18432 960.0 0.151 0.170 0.076 0.000 0.000 -0.000 3/18432 970.0 0.150 0.168 0.075 0.000 0.000 -0.000 3/18432 980.0 0.148 0.167 0.075 0.000 0.000 -0.000 3/18432 990.0 0.147 0.165 0.074 0.000 0.000 -0.000 3/18432 1000.0 0.145 0.163 0.073 0.000 0.000 -0.000 3/18432 Thermal conductivity related properties were written into "kappa-m883.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:13:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|