----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-09 01:21:03]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3cm (185) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.138416729964426 0.000000000000000 0.000000000000000 b -3.069208364982213 5.316024827164595 0.000000000000000 c 0.000000000000000 0.000000000000000 12.111285410000001 Atomic positions (fractional): *1 Y 0.66666666666667 0.33333333333333 0.76457842247120 88.906 *2 Y 0.00000000000000 0.00000000000000 0.72487066776159 88.906 3 Y 0.00000000000000 0.00000000000000 0.22487066776159 88.906 4 Y 0.66666666666667 0.33333333333333 0.26457842247120 88.906 5 Y 0.33333333333333 0.66666666666667 0.26457842247120 88.906 6 Y 0.33333333333333 0.66666666666667 0.76457842247120 88.906 *7 Sc 0.33364916398514 0.33364916398514 0.49812392093269 44.956 8 Sc 0.66635083601486 0.66635083601486 0.99812392093269 44.956 9 Sc 0.00000000000000 0.66635083601486 0.49812392093269 44.956 10 Sc 0.00000000000000 0.33364916398514 0.99812392093269 44.956 11 Sc 0.33364916398514 0.00000000000000 0.99812392093269 44.956 12 Sc 0.66635083601486 0.00000000000000 0.49812392093269 44.956 *13 O 0.30718334748200 0.30718334748200 0.32996603292852 15.999 *14 O 0.35969720891407 0.35969720891407 0.66513238806182 15.999 15 O 0.64030279108593 0.64030279108593 0.16513238806182 15.999 16 O 0.69281665251800 0.69281665251800 0.82996603292852 15.999 *17 O 0.66666666666667 0.33333333333333 0.97717435815938 15.999 *18 O 0.00000000000000 0.00000000000000 0.52431822520809 15.999 19 O 0.00000000000000 0.00000000000000 0.02431822520809 15.999 20 O 0.66666666666667 0.33333333333333 0.47717435815938 15.999 21 O 0.00000000000000 0.69281665251800 0.32996603292852 15.999 22 O 0.00000000000000 0.64030279108593 0.66513238806182 15.999 23 O 0.30718334748200 0.00000000000000 0.82996603292852 15.999 24 O 0.00000000000000 0.35969720891407 0.16513238806182 15.999 25 O 0.00000000000000 0.30718334748200 0.82996603292852 15.999 26 O 0.35969720891407 0.00000000000000 0.16513238806182 15.999 27 O 0.33333333333333 0.66666666666667 0.47717435815938 15.999 28 O 0.33333333333333 0.66666666666667 0.97717435815938 15.999 29 O 0.64030279108593 0.00000000000000 0.66513238806182 15.999 30 O 0.69281665251800 0.00000000000000 0.32996603292852 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.138416729964426 0.000000000000000 0.000000000000000 b -3.069208364982213 5.316024827164595 0.000000000000000 c 0.000000000000000 0.000000000000000 12.111285410000001 Atomic positions (fractional): *1 Y 0.66666666666667 0.33333333333333 0.76457842247120 88.906 > 1 *2 Y 0.00000000000000 0.00000000000000 0.72487066776159 88.906 > 2 3 Y 0.00000000000000 0.00000000000000 0.22487066776159 88.906 > 3 4 Y 0.66666666666667 0.33333333333333 0.26457842247120 88.906 > 4 5 Y 0.33333333333333 0.66666666666667 0.26457842247120 88.906 > 5 6 Y 0.33333333333333 0.66666666666667 0.76457842247120 88.906 > 6 *7 Sc 0.33364916398514 0.33364916398514 0.49812392093269 44.956 > 7 8 Sc 0.66635083601486 0.66635083601486 0.99812392093269 44.956 > 8 9 Sc 0.00000000000000 0.66635083601486 0.49812392093269 44.956 > 9 10 Sc 0.00000000000000 0.33364916398514 0.99812392093269 44.956 > 10 11 Sc 0.33364916398514 0.00000000000000 0.99812392093269 44.956 > 11 12 Sc 0.66635083601486 0.00000000000000 0.49812392093269 44.956 > 12 *13 O 0.30718334748200 0.30718334748200 0.32996603292852 15.999 > 13 *14 O 0.35969720891407 0.35969720891407 0.66513238806182 15.999 > 14 15 O 0.64030279108593 0.64030279108593 0.16513238806182 15.999 > 15 16 O 0.69281665251800 0.69281665251800 0.82996603292852 15.999 > 16 *17 O 0.66666666666667 0.33333333333333 0.97717435815938 15.999 > 17 *18 O 0.00000000000000 0.00000000000000 0.52431822520809 15.999 > 18 19 O 0.00000000000000 0.00000000000000 0.02431822520809 15.999 > 19 20 O 0.66666666666667 0.33333333333333 0.47717435815938 15.999 > 20 21 O 0.00000000000000 0.69281665251800 0.32996603292852 15.999 > 21 22 O 0.00000000000000 0.64030279108593 0.66513238806182 15.999 > 22 23 O 0.30718334748200 0.00000000000000 0.82996603292852 15.999 > 23 24 O 0.00000000000000 0.35969720891407 0.16513238806182 15.999 > 24 25 O 0.00000000000000 0.30718334748200 0.82996603292852 15.999 > 25 26 O 0.35969720891407 0.00000000000000 0.16513238806182 15.999 > 26 27 O 0.33333333333333 0.66666666666667 0.47717435815938 15.999 > 27 28 O 0.33333333333333 0.66666666666667 0.97717435815938 15.999 > 28 29 O 0.64030279108593 0.00000000000000 0.66513238806182 15.999 > 29 30 O 0.69281665251800 0.00000000000000 0.32996603292852 15.999 > 30 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.276833459928852 0.000000000000000 0.000000000000000 b -6.138416729964426 10.632049654329190 0.000000000000000 c 0.000000000000000 0.000000000000000 12.111285410000001 Atomic positions (fractional): *1 Y 0.33333333333333 0.16666666666667 0.76457842247120 88.906 > 1 2 Y 0.83333333333333 0.16666666666667 0.76457842247120 88.906 > 1 3 Y 0.33333333333333 0.66666666666667 0.76457842247120 88.906 > 1 4 Y 0.83333333333333 0.66666666666667 0.76457842247120 88.906 > 1 *5 Y 0.00000000000000 0.00000000000000 0.72487066776159 88.906 > 2 6 Y 0.50000000000000 0.00000000000000 0.72487066776159 88.906 > 2 7 Y 0.00000000000000 0.50000000000000 0.72487066776159 88.906 > 2 8 Y 0.50000000000000 0.50000000000000 0.72487066776159 88.906 > 2 9 Y 0.00000000000000 0.00000000000000 0.22487066776159 88.906 > 3 10 Y 0.50000000000000 0.00000000000000 0.22487066776159 88.906 > 3 11 Y 0.00000000000000 0.50000000000000 0.22487066776159 88.906 > 3 12 Y 0.50000000000000 0.50000000000000 0.22487066776159 88.906 > 3 13 Y 0.33333333333333 0.16666666666667 0.26457842247120 88.906 > 4 14 Y 0.83333333333333 0.16666666666667 0.26457842247120 88.906 > 4 15 Y 0.33333333333333 0.66666666666667 0.26457842247120 88.906 > 4 16 Y 0.83333333333333 0.66666666666667 0.26457842247120 88.906 > 4 17 Y 0.16666666666667 0.33333333333333 0.26457842247120 88.906 > 5 18 Y 0.66666666666667 0.33333333333333 0.26457842247120 88.906 > 5 19 Y 0.16666666666667 0.83333333333333 0.26457842247120 88.906 > 5 20 Y 0.66666666666667 0.83333333333333 0.26457842247120 88.906 > 5 21 Y 0.16666666666667 0.33333333333333 0.76457842247120 88.906 > 6 22 Y 0.66666666666667 0.33333333333333 0.76457842247120 88.906 > 6 23 Y 0.16666666666667 0.83333333333333 0.76457842247120 88.906 > 6 24 Y 0.66666666666667 0.83333333333333 0.76457842247120 88.906 > 6 *25 Sc 0.16682458199257 0.16682458199257 0.49812392093269 44.956 > 7 26 Sc 0.66682458199257 0.16682458199257 0.49812392093269 44.956 > 7 27 Sc 0.16682458199257 0.66682458199257 0.49812392093269 44.956 > 7 28 Sc 0.66682458199257 0.66682458199257 0.49812392093269 44.956 > 7 29 Sc 0.33317541800743 0.33317541800743 0.99812392093269 44.956 > 8 30 Sc 0.83317541800743 0.33317541800743 0.99812392093269 44.956 > 8 31 Sc 0.33317541800743 0.83317541800743 0.99812392093269 44.956 > 8 32 Sc 0.83317541800743 0.83317541800743 0.99812392093269 44.956 > 8 33 Sc 0.00000000000000 0.33317541800743 0.49812392093269 44.956 > 9 34 Sc 0.50000000000000 0.33317541800743 0.49812392093269 44.956 > 9 35 Sc 0.00000000000000 0.83317541800743 0.49812392093269 44.956 > 9 36 Sc 0.50000000000000 0.83317541800743 0.49812392093269 44.956 > 9 37 Sc 0.00000000000000 0.16682458199257 0.99812392093269 44.956 > 10 38 Sc 0.50000000000000 0.16682458199257 0.99812392093269 44.956 > 10 39 Sc 0.00000000000000 0.66682458199257 0.99812392093269 44.956 > 10 40 Sc 0.50000000000000 0.66682458199257 0.99812392093269 44.956 > 10 41 Sc 0.16682458199257 0.00000000000000 0.99812392093269 44.956 > 11 42 Sc 0.66682458199257 0.00000000000000 0.99812392093269 44.956 > 11 43 Sc 0.16682458199257 0.50000000000000 0.99812392093269 44.956 > 11 44 Sc 0.66682458199257 0.50000000000000 0.99812392093269 44.956 > 11 45 Sc 0.33317541800743 0.00000000000000 0.49812392093269 44.956 > 12 46 Sc 0.83317541800743 0.00000000000000 0.49812392093269 44.956 > 12 47 Sc 0.33317541800743 0.50000000000000 0.49812392093269 44.956 > 12 48 Sc 0.83317541800743 0.50000000000000 0.49812392093269 44.956 > 12 *49 O 0.15359167374100 0.15359167374100 0.32996603292852 15.999 > 13 50 O 0.65359167374100 0.15359167374100 0.32996603292852 15.999 > 13 51 O 0.15359167374100 0.65359167374100 0.32996603292852 15.999 > 13 52 O 0.65359167374100 0.65359167374100 0.32996603292852 15.999 > 13 *53 O 0.17984860445704 0.17984860445704 0.66513238806182 15.999 > 14 54 O 0.67984860445704 0.17984860445704 0.66513238806182 15.999 > 14 55 O 0.17984860445704 0.67984860445704 0.66513238806182 15.999 > 14 56 O 0.67984860445704 0.67984860445704 0.66513238806182 15.999 > 14 57 O 0.32015139554296 0.32015139554296 0.16513238806182 15.999 > 15 58 O 0.82015139554296 0.32015139554296 0.16513238806182 15.999 > 15 59 O 0.32015139554296 0.82015139554296 0.16513238806182 15.999 > 15 60 O 0.82015139554296 0.82015139554296 0.16513238806182 15.999 > 15 61 O 0.34640832625900 0.34640832625900 0.82996603292852 15.999 > 16 62 O 0.84640832625900 0.34640832625900 0.82996603292852 15.999 > 16 63 O 0.34640832625900 0.84640832625900 0.82996603292852 15.999 > 16 64 O 0.84640832625900 0.84640832625900 0.82996603292852 15.999 > 16 *65 O 0.33333333333333 0.16666666666667 0.97717435815938 15.999 > 17 66 O 0.83333333333333 0.16666666666667 0.97717435815938 15.999 > 17 67 O 0.33333333333333 0.66666666666667 0.97717435815938 15.999 > 17 68 O 0.83333333333333 0.66666666666667 0.97717435815938 15.999 > 17 *69 O 0.00000000000000 0.00000000000000 0.52431822520809 15.999 > 18 70 O 0.50000000000000 0.00000000000000 0.52431822520809 15.999 > 18 71 O 0.00000000000000 0.50000000000000 0.52431822520809 15.999 > 18 72 O 0.50000000000000 0.50000000000000 0.52431822520809 15.999 > 18 73 O 0.00000000000000 0.00000000000000 0.02431822520809 15.999 > 19 74 O 0.50000000000000 0.00000000000000 0.02431822520809 15.999 > 19 75 O 0.00000000000000 0.50000000000000 0.02431822520809 15.999 > 19 76 O 0.50000000000000 0.50000000000000 0.02431822520809 15.999 > 19 77 O 0.33333333333333 0.16666666666667 0.47717435815938 15.999 > 20 78 O 0.83333333333333 0.16666666666667 0.47717435815938 15.999 > 20 79 O 0.33333333333333 0.66666666666667 0.47717435815938 15.999 > 20 80 O 0.83333333333333 0.66666666666667 0.47717435815938 15.999 > 20 81 O 0.00000000000000 0.34640832625900 0.32996603292852 15.999 > 21 82 O 0.50000000000000 0.34640832625900 0.32996603292852 15.999 > 21 83 O 0.00000000000000 0.84640832625900 0.32996603292852 15.999 > 21 84 O 0.50000000000000 0.84640832625900 0.32996603292852 15.999 > 21 85 O 0.00000000000000 0.32015139554296 0.66513238806182 15.999 > 22 86 O 0.50000000000000 0.32015139554296 0.66513238806182 15.999 > 22 87 O 0.00000000000000 0.82015139554296 0.66513238806182 15.999 > 22 88 O 0.50000000000000 0.82015139554296 0.66513238806182 15.999 > 22 89 O 0.15359167374100 0.00000000000000 0.82996603292852 15.999 > 23 90 O 0.65359167374100 0.00000000000000 0.82996603292852 15.999 > 23 91 O 0.15359167374100 0.50000000000000 0.82996603292852 15.999 > 23 92 O 0.65359167374100 0.50000000000000 0.82996603292852 15.999 > 23 93 O 0.00000000000000 0.17984860445704 0.16513238806182 15.999 > 24 94 O 0.50000000000000 0.17984860445704 0.16513238806182 15.999 > 24 95 O 0.00000000000000 0.67984860445704 0.16513238806182 15.999 > 24 96 O 0.50000000000000 0.67984860445704 0.16513238806182 15.999 > 24 97 O 0.00000000000000 0.15359167374100 0.82996603292852 15.999 > 25 98 O 0.50000000000000 0.15359167374100 0.82996603292852 15.999 > 25 99 O 0.00000000000000 0.65359167374100 0.82996603292852 15.999 > 25 100 O 0.50000000000000 0.65359167374100 0.82996603292852 15.999 > 25 101 O 0.17984860445704 0.00000000000000 0.16513238806182 15.999 > 26 102 O 0.67984860445704 0.00000000000000 0.16513238806182 15.999 > 26 103 O 0.17984860445704 0.50000000000000 0.16513238806182 15.999 > 26 104 O 0.67984860445704 0.50000000000000 0.16513238806182 15.999 > 26 105 O 0.16666666666667 0.33333333333333 0.47717435815938 15.999 > 27 106 O 0.66666666666667 0.33333333333333 0.47717435815938 15.999 > 27 107 O 0.16666666666667 0.83333333333333 0.47717435815938 15.999 > 27 108 O 0.66666666666667 0.83333333333333 0.47717435815938 15.999 > 27 109 O 0.16666666666667 0.33333333333333 0.97717435815938 15.999 > 28 110 O 0.66666666666667 0.33333333333333 0.97717435815938 15.999 > 28 111 O 0.16666666666667 0.83333333333333 0.97717435815938 15.999 > 28 112 O 0.66666666666667 0.83333333333333 0.97717435815938 15.999 > 28 113 O 0.32015139554296 0.00000000000000 0.66513238806182 15.999 > 29 114 O 0.82015139554296 0.00000000000000 0.66513238806182 15.999 > 29 115 O 0.32015139554296 0.50000000000000 0.66513238806182 15.999 > 29 116 O 0.82015139554296 0.50000000000000 0.66513238806182 15.999 > 29 117 O 0.34640832625900 0.00000000000000 0.32996603292852 15.999 > 30 118 O 0.84640832625900 0.00000000000000 0.32996603292852 15.999 > 30 119 O 0.34640832625900 0.50000000000000 0.32996603292852 15.999 > 30 120 O 0.84640832625900 0.50000000000000 0.32996603292852 15.999 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2431428 0.0000000 0.0000000 0.0000000 4.2431428 0.0000000 0.0000000 0.0000000 4.5346025 -------------------------- Born effective charges -------------------------- 1 Y 3.9641968 -0.0772847 0.0000000 0.0772847 3.9641968 0.0000000 0.0000000 0.0000000 3.4974047 2 Y 3.9090587 0.0000000 0.0000000 -0.0000000 3.9090587 0.0000000 0.0000000 0.0000000 3.5426345 3 Y 3.9090587 0.0000000 0.0000000 -0.0000000 3.9090587 0.0000000 0.0000000 0.0000000 3.5426345 4 Y 3.9641968 0.0772847 0.0000000 -0.0772847 3.9641968 0.0000000 0.0000000 0.0000000 3.4974047 5 Y 3.9641968 -0.0772847 0.0000000 0.0772847 3.9641968 0.0000000 0.0000000 0.0000000 3.4974047 6 Y 3.9641968 0.0772847 0.0000000 -0.0772847 3.9641968 0.0000000 0.0000000 0.0000000 3.4974047 7 Sc 3.2580266 -0.0294255 -0.0861396 -0.0294255 3.2240490 -0.1491982 -0.0369145 -0.0639379 4.5693214 8 Sc 3.2580266 -0.0294255 0.0861396 -0.0294255 3.2240490 0.1491982 0.0369145 0.0639379 4.5693214 9 Sc 3.2580266 0.0294255 -0.0861396 0.0294255 3.2240490 0.1491982 -0.0369145 0.0639379 4.5693214 10 Sc 3.2580266 0.0294255 0.0861396 0.0294255 3.2240490 -0.1491982 0.0369145 -0.0639379 4.5693214 11 Sc 3.2070601 0.0000000 -0.1722792 -0.0000000 3.2750154 0.0000000 -0.0738291 0.0000000 4.5693214 12 Sc 3.2070601 0.0000000 0.1722792 -0.0000000 3.2750154 0.0000000 0.0738291 -0.0000000 4.5693214 13 O -2.3590749 0.0135345 -0.1025840 0.0135345 -2.3434465 -0.1776807 -0.0642320 -0.1112530 -3.0814319 14 O -2.2732491 0.0095569 -0.0885120 0.0095569 -2.2622138 -0.1533072 -0.0549138 -0.0951135 -3.1984667 15 O -2.2732491 0.0095569 0.0885120 0.0095569 -2.2622138 0.1533072 0.0549138 0.0951135 -3.1984667 16 O -2.3590749 0.0135345 0.1025840 0.0135345 -2.3434465 0.1776807 0.0642320 0.1112530 -3.0814319 17 O -2.5878747 0.0084041 0.0000000 -0.0084041 -2.5878747 0.0000000 0.0000000 0.0000000 -1.7727374 18 O -2.5278399 -0.0000000 0.0000000 -0.0000000 -2.5278399 0.0000000 0.0000000 0.0000000 -1.8602380 19 O -2.5278399 -0.0000000 0.0000000 -0.0000000 -2.5278399 0.0000000 0.0000000 0.0000000 -1.8602380 20 O -2.5878747 -0.0084041 0.0000000 0.0084041 -2.5878747 0.0000000 0.0000000 0.0000000 -1.7727374 21 O -2.3590749 -0.0135345 -0.1025840 -0.0135345 -2.3434465 0.1776807 -0.0642320 0.1112530 -3.0814319 22 O -2.2732491 -0.0095569 -0.0885120 -0.0095569 -2.2622138 0.1533072 -0.0549138 0.0951135 -3.1984667 23 O -2.3356324 -0.0000000 -0.2051680 -0.0000000 -2.3668890 0.0000000 -0.1284639 0.0000000 -3.0814319 24 O -2.2732491 -0.0095569 0.0885120 -0.0095569 -2.2622138 -0.1533072 0.0549138 -0.0951135 -3.1984667 25 O -2.3590749 -0.0135345 0.1025840 -0.0135345 -2.3434465 -0.1776807 0.0642320 -0.1112530 -3.0814319 26 O -2.2566961 -0.0000000 -0.1770239 -0.0000000 -2.2787667 0.0000000 -0.1098277 0.0000000 -3.1984667 27 O -2.5878747 0.0084041 0.0000000 -0.0084041 -2.5878747 0.0000000 0.0000000 0.0000000 -1.7727374 28 O -2.5878747 -0.0084041 0.0000000 0.0084041 -2.5878747 0.0000000 0.0000000 0.0000000 -1.7727374 29 O -2.2566961 -0.0000000 0.1770239 -0.0000000 -2.2787667 0.0000000 0.1098277 -0.0000000 -3.1984667 30 O -2.3356324 -0.0000000 0.2051680 -0.0000000 -2.3668890 0.0000000 0.1284639 -0.0000000 -3.0814319 ---------------------------------------------------------------------------- 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: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1450 Number of blocks in projector: 794 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 660 Use submatrix version of eigh solver. (1) Block: 500 / 660 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 660 / 660 (1) 153 eigenvectors found. (1) Complementary block size: 19 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 244 eigenvectors found. (2) Block: 576 / 576 (2) 72 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 214 Use standard eigh solver. Tree of FC basis block matrices: - (1450, 1425), data: False |-- (214, 207), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 10), data: (576, 16) @ (16, 10) |-- (76, 72), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (660, 648), data: False |-- (660, 7), data: (660, 19) @ (19, 7) |-- (160, 153), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.007 Solver_block: 100 / 320 - Time: 1.979 Solver_block: 200 / 320 - Time: 2.004 Solver_block: 300 / 320 - Time: 1.996 Solver_block: 320 / 320 - Time: 0.472 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.487 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yx) -0.00000000 (yx) Permutation basis: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1450 Number of blocks in projector: 794 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 660 Use submatrix version of eigh solver. (1) Block: 500 / 660 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 660 / 660 (1) 153 eigenvectors found. (1) Complementary block size: 19 (1) Compute compressed projector. (1) Use standard solver. (1) 7 eigenvectors found. --- Eigsh_solver_block: 2 / 3 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 244 eigenvectors found. (2) Block: 500 / 576 (2) 244 eigenvectors found. (2) Block: 576 / 576 (2) 72 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 570 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 3 --- Block_size: 214 Use standard eigh solver. Tree of FC basis block matrices: - (1450, 1425), data: False |-- (214, 207), data: True |-- (576, 570), data: False |-- (576, 570), data: False |-- (576, 10), data: (576, 16) @ (16, 10) |-- (76, 72), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (660, 648), data: False |-- (660, 7), data: (660, 19) @ (19, 7) |-- (160, 153), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yx) -0.00000000 (yx) 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 2026-01-09 01:21:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 01:21:25]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3cm (185) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.138416729964426 0.000000000000000 0.000000000000000 b -3.069208364982213 5.316024827164595 0.000000000000000 c 0.000000000000000 0.000000000000000 12.111285410000001 Atomic positions (fractional): 1 Y 0.66666666666667 0.33333333333333 0.76457842247120 88.906 2 Y 0.00000000000000 0.00000000000000 0.72487066776159 88.906 3 Y 0.00000000000000 0.00000000000000 0.22487066776159 88.906 4 Y 0.66666666666667 0.33333333333333 0.26457842247120 88.906 5 Y 0.33333333333333 0.66666666666667 0.26457842247120 88.906 6 Y 0.33333333333333 0.66666666666667 0.76457842247120 88.906 7 Sc 0.33364916398514 0.33364916398514 0.49812392093269 44.956 8 Sc 0.66635083601486 0.66635083601486 0.99812392093269 44.956 9 Sc 0.00000000000000 0.66635083601486 0.49812392093269 44.956 10 Sc 0.00000000000000 0.33364916398514 0.99812392093269 44.956 11 Sc 0.33364916398514 0.00000000000000 0.99812392093269 44.956 12 Sc 0.66635083601486 0.00000000000000 0.49812392093269 44.956 13 O 0.30718334748200 0.30718334748200 0.32996603292852 15.999 14 O 0.35969720891407 0.35969720891407 0.66513238806182 15.999 15 O 0.64030279108593 0.64030279108593 0.16513238806182 15.999 16 O 0.69281665251800 0.69281665251800 0.82996603292852 15.999 17 O 0.66666666666667 0.33333333333333 0.97717435815938 15.999 18 O 0.00000000000000 0.00000000000000 0.52431822520809 15.999 19 O 0.00000000000000 0.00000000000000 0.02431822520809 15.999 20 O 0.66666666666667 0.33333333333333 0.47717435815938 15.999 21 O 0.00000000000000 0.69281665251800 0.32996603292852 15.999 22 O 0.00000000000000 0.64030279108593 0.66513238806182 15.999 23 O 0.30718334748200 0.00000000000000 0.82996603292852 15.999 24 O 0.00000000000000 0.35969720891407 0.16513238806182 15.999 25 O 0.00000000000000 0.30718334748200 0.82996603292852 15.999 26 O 0.35969720891407 0.00000000000000 0.16513238806182 15.999 27 O 0.33333333333333 0.66666666666667 0.47717435815938 15.999 28 O 0.33333333333333 0.66666666666667 0.97717435815938 15.999 29 O 0.64030279108593 0.00000000000000 0.66513238806182 15.999 30 O 0.69281665251800 0.00000000000000 0.32996603292852 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.276833459928852 0.000000000000000 0.000000000000000 b -6.138416729964426 10.632049654329190 0.000000000000000 c 0.000000000000000 0.000000000000000 12.111285410000001 Atomic positions (fractional): 1 Y 0.33333333333333 0.16666666666667 0.76457842247120 88.906 > 1 2 Y 0.83333333333333 0.16666666666667 0.76457842247120 88.906 > 1 3 Y 0.33333333333333 0.66666666666667 0.76457842247120 88.906 > 1 4 Y 0.83333333333333 0.66666666666667 0.76457842247120 88.906 > 1 5 Y 0.00000000000000 0.00000000000000 0.72487066776159 88.906 > 5 6 Y 0.50000000000000 0.00000000000000 0.72487066776159 88.906 > 5 7 Y 0.00000000000000 0.50000000000000 0.72487066776159 88.906 > 5 8 Y 0.50000000000000 0.50000000000000 0.72487066776159 88.906 > 5 9 Y 0.00000000000000 0.00000000000000 0.22487066776159 88.906 > 9 10 Y 0.50000000000000 0.00000000000000 0.22487066776159 88.906 > 9 11 Y 0.00000000000000 0.50000000000000 0.22487066776159 88.906 > 9 12 Y 0.50000000000000 0.50000000000000 0.22487066776159 88.906 > 9 13 Y 0.33333333333333 0.16666666666667 0.26457842247120 88.906 > 13 14 Y 0.83333333333333 0.16666666666667 0.26457842247120 88.906 > 13 15 Y 0.33333333333333 0.66666666666667 0.26457842247120 88.906 > 13 16 Y 0.83333333333333 0.66666666666667 0.26457842247120 88.906 > 13 17 Y 0.16666666666667 0.33333333333333 0.26457842247120 88.906 > 17 18 Y 0.66666666666667 0.33333333333333 0.26457842247120 88.906 > 17 19 Y 0.16666666666667 0.83333333333333 0.26457842247120 88.906 > 17 20 Y 0.66666666666667 0.83333333333333 0.26457842247120 88.906 > 17 21 Y 0.16666666666667 0.33333333333333 0.76457842247120 88.906 > 21 22 Y 0.66666666666667 0.33333333333333 0.76457842247120 88.906 > 21 23 Y 0.16666666666667 0.83333333333333 0.76457842247120 88.906 > 21 24 Y 0.66666666666667 0.83333333333333 0.76457842247120 88.906 > 21 25 Sc 0.16682458199257 0.16682458199257 0.49812392093269 44.956 > 25 26 Sc 0.66682458199257 0.16682458199257 0.49812392093269 44.956 > 25 27 Sc 0.16682458199257 0.66682458199257 0.49812392093269 44.956 > 25 28 Sc 0.66682458199257 0.66682458199257 0.49812392093269 44.956 > 25 29 Sc 0.33317541800743 0.33317541800743 0.99812392093269 44.956 > 29 30 Sc 0.83317541800743 0.33317541800743 0.99812392093269 44.956 > 29 31 Sc 0.33317541800743 0.83317541800743 0.99812392093269 44.956 > 29 32 Sc 0.83317541800743 0.83317541800743 0.99812392093269 44.956 > 29 33 Sc 0.00000000000000 0.33317541800743 0.49812392093269 44.956 > 33 34 Sc 0.50000000000000 0.33317541800743 0.49812392093269 44.956 > 33 35 Sc 0.00000000000000 0.83317541800743 0.49812392093269 44.956 > 33 36 Sc 0.50000000000000 0.83317541800743 0.49812392093269 44.956 > 33 37 Sc 0.00000000000000 0.16682458199257 0.99812392093269 44.956 > 37 38 Sc 0.50000000000000 0.16682458199257 0.99812392093269 44.956 > 37 39 Sc 0.00000000000000 0.66682458199257 0.99812392093269 44.956 > 37 40 Sc 0.50000000000000 0.66682458199257 0.99812392093269 44.956 > 37 41 Sc 0.16682458199257 0.00000000000000 0.99812392093269 44.956 > 41 42 Sc 0.66682458199257 0.00000000000000 0.99812392093269 44.956 > 41 43 Sc 0.16682458199257 0.50000000000000 0.99812392093269 44.956 > 41 44 Sc 0.66682458199257 0.50000000000000 0.99812392093269 44.956 > 41 45 Sc 0.33317541800743 0.00000000000000 0.49812392093269 44.956 > 45 46 Sc 0.83317541800743 0.00000000000000 0.49812392093269 44.956 > 45 47 Sc 0.33317541800743 0.50000000000000 0.49812392093269 44.956 > 45 48 Sc 0.83317541800743 0.50000000000000 0.49812392093269 44.956 > 45 49 O 0.15359167374100 0.15359167374100 0.32996603292852 15.999 > 49 50 O 0.65359167374100 0.15359167374100 0.32996603292852 15.999 > 49 51 O 0.15359167374100 0.65359167374100 0.32996603292852 15.999 > 49 52 O 0.65359167374100 0.65359167374100 0.32996603292852 15.999 > 49 53 O 0.17984860445704 0.17984860445704 0.66513238806182 15.999 > 53 54 O 0.67984860445704 0.17984860445704 0.66513238806182 15.999 > 53 55 O 0.17984860445704 0.67984860445704 0.66513238806182 15.999 > 53 56 O 0.67984860445704 0.67984860445704 0.66513238806182 15.999 > 53 57 O 0.32015139554296 0.32015139554296 0.16513238806182 15.999 > 57 58 O 0.82015139554296 0.32015139554296 0.16513238806182 15.999 > 57 59 O 0.32015139554296 0.82015139554296 0.16513238806182 15.999 > 57 60 O 0.82015139554296 0.82015139554296 0.16513238806182 15.999 > 57 61 O 0.34640832625900 0.34640832625900 0.82996603292852 15.999 > 61 62 O 0.84640832625900 0.34640832625900 0.82996603292852 15.999 > 61 63 O 0.34640832625900 0.84640832625900 0.82996603292852 15.999 > 61 64 O 0.84640832625900 0.84640832625900 0.82996603292852 15.999 > 61 65 O 0.33333333333333 0.16666666666667 0.97717435815938 15.999 > 65 66 O 0.83333333333333 0.16666666666667 0.97717435815938 15.999 > 65 67 O 0.33333333333333 0.66666666666667 0.97717435815938 15.999 > 65 68 O 0.83333333333333 0.66666666666667 0.97717435815938 15.999 > 65 69 O 0.00000000000000 0.00000000000000 0.52431822520809 15.999 > 69 70 O 0.50000000000000 0.00000000000000 0.52431822520809 15.999 > 69 71 O 0.00000000000000 0.50000000000000 0.52431822520809 15.999 > 69 72 O 0.50000000000000 0.50000000000000 0.52431822520809 15.999 > 69 73 O 0.00000000000000 0.00000000000000 0.02431822520809 15.999 > 73 74 O 0.50000000000000 0.00000000000000 0.02431822520809 15.999 > 73 75 O 0.00000000000000 0.50000000000000 0.02431822520809 15.999 > 73 76 O 0.50000000000000 0.50000000000000 0.02431822520809 15.999 > 73 77 O 0.33333333333333 0.16666666666667 0.47717435815938 15.999 > 77 78 O 0.83333333333333 0.16666666666667 0.47717435815938 15.999 > 77 79 O 0.33333333333333 0.66666666666667 0.47717435815938 15.999 > 77 80 O 0.83333333333333 0.66666666666667 0.47717435815938 15.999 > 77 81 O 0.00000000000000 0.34640832625900 0.32996603292852 15.999 > 81 82 O 0.50000000000000 0.34640832625900 0.32996603292852 15.999 > 81 83 O 0.00000000000000 0.84640832625900 0.32996603292852 15.999 > 81 84 O 0.50000000000000 0.84640832625900 0.32996603292852 15.999 > 81 85 O 0.00000000000000 0.32015139554296 0.66513238806182 15.999 > 85 86 O 0.50000000000000 0.32015139554296 0.66513238806182 15.999 > 85 87 O 0.00000000000000 0.82015139554296 0.66513238806182 15.999 > 85 88 O 0.50000000000000 0.82015139554296 0.66513238806182 15.999 > 85 89 O 0.15359167374100 0.00000000000000 0.82996603292852 15.999 > 89 90 O 0.65359167374100 0.00000000000000 0.82996603292852 15.999 > 89 91 O 0.15359167374100 0.50000000000000 0.82996603292852 15.999 > 89 92 O 0.65359167374100 0.50000000000000 0.82996603292852 15.999 > 89 93 O 0.00000000000000 0.17984860445704 0.16513238806182 15.999 > 93 94 O 0.50000000000000 0.17984860445704 0.16513238806182 15.999 > 93 95 O 0.00000000000000 0.67984860445704 0.16513238806182 15.999 > 93 96 O 0.50000000000000 0.67984860445704 0.16513238806182 15.999 > 93 97 O 0.00000000000000 0.15359167374100 0.82996603292852 15.999 > 97 98 O 0.50000000000000 0.15359167374100 0.82996603292852 15.999 > 97 99 O 0.00000000000000 0.65359167374100 0.82996603292852 15.999 > 97 100 O 0.50000000000000 0.65359167374100 0.82996603292852 15.999 > 97 101 O 0.17984860445704 0.00000000000000 0.16513238806182 15.999 > 101 102 O 0.67984860445704 0.00000000000000 0.16513238806182 15.999 > 101 103 O 0.17984860445704 0.50000000000000 0.16513238806182 15.999 > 101 104 O 0.67984860445704 0.50000000000000 0.16513238806182 15.999 > 101 105 O 0.16666666666667 0.33333333333333 0.47717435815938 15.999 > 105 106 O 0.66666666666667 0.33333333333333 0.47717435815938 15.999 > 105 107 O 0.16666666666667 0.83333333333333 0.47717435815938 15.999 > 105 108 O 0.66666666666667 0.83333333333333 0.47717435815938 15.999 > 105 109 O 0.16666666666667 0.33333333333333 0.97717435815938 15.999 > 109 110 O 0.66666666666667 0.33333333333333 0.97717435815938 15.999 > 109 111 O 0.16666666666667 0.83333333333333 0.97717435815938 15.999 > 109 112 O 0.66666666666667 0.83333333333333 0.97717435815938 15.999 > 109 113 O 0.32015139554296 0.00000000000000 0.66513238806182 15.999 > 113 114 O 0.82015139554296 0.00000000000000 0.66513238806182 15.999 > 113 115 O 0.32015139554296 0.50000000000000 0.66513238806182 15.999 > 113 116 O 0.82015139554296 0.50000000000000 0.66513238806182 15.999 > 113 117 O 0.34640832625900 0.00000000000000 0.32996603292852 15.999 > 117 118 O 0.84640832625900 0.00000000000000 0.32996603292852 15.999 > 117 119 O 0.34640832625900 0.50000000000000 0.32996603292852 15.999 > 117 120 O 0.84640832625900 0.50000000000000 0.32996603292852 15.999 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.2431428 0.0000000 0.0000000 0.0000000 4.2431428 0.0000000 0.0000000 0.0000000 4.5346025 -------------------------- Born effective charges -------------------------- 1 Y 3.9641968 -0.0772847 0.0000000 0.0772847 3.9641968 0.0000000 0.0000000 0.0000000 3.4974047 2 Y 3.9090587 0.0000000 0.0000000 -0.0000000 3.9090587 0.0000000 0.0000000 0.0000000 3.5426345 3 Y 3.9090587 0.0000000 0.0000000 -0.0000000 3.9090587 0.0000000 0.0000000 0.0000000 3.5426345 4 Y 3.9641968 0.0772847 0.0000000 -0.0772847 3.9641968 0.0000000 0.0000000 0.0000000 3.4974047 5 Y 3.9641968 -0.0772847 0.0000000 0.0772847 3.9641968 0.0000000 0.0000000 0.0000000 3.4974047 6 Y 3.9641968 0.0772847 0.0000000 -0.0772847 3.9641968 0.0000000 0.0000000 0.0000000 3.4974047 7 Sc 3.2580266 -0.0294255 -0.0861396 -0.0294255 3.2240490 -0.1491982 -0.0369145 -0.0639379 4.5693214 8 Sc 3.2580266 -0.0294255 0.0861396 -0.0294255 3.2240490 0.1491982 0.0369145 0.0639379 4.5693214 9 Sc 3.2580266 0.0294255 -0.0861396 0.0294255 3.2240490 0.1491982 -0.0369145 0.0639379 4.5693214 10 Sc 3.2580266 0.0294255 0.0861396 0.0294255 3.2240490 -0.1491982 0.0369145 -0.0639379 4.5693214 11 Sc 3.2070601 0.0000000 -0.1722792 -0.0000000 3.2750154 0.0000000 -0.0738291 0.0000000 4.5693214 12 Sc 3.2070601 0.0000000 0.1722792 -0.0000000 3.2750154 0.0000000 0.0738291 -0.0000000 4.5693214 13 O -2.3590749 0.0135345 -0.1025840 0.0135345 -2.3434465 -0.1776807 -0.0642320 -0.1112530 -3.0814319 14 O -2.2732491 0.0095569 -0.0885120 0.0095569 -2.2622138 -0.1533072 -0.0549138 -0.0951135 -3.1984667 15 O -2.2732491 0.0095569 0.0885120 0.0095569 -2.2622138 0.1533072 0.0549138 0.0951135 -3.1984667 16 O -2.3590749 0.0135345 0.1025840 0.0135345 -2.3434465 0.1776807 0.0642320 0.1112530 -3.0814319 17 O -2.5878747 0.0084041 0.0000000 -0.0084041 -2.5878747 0.0000000 0.0000000 0.0000000 -1.7727374 18 O -2.5278399 -0.0000000 0.0000000 -0.0000000 -2.5278399 0.0000000 0.0000000 0.0000000 -1.8602380 19 O -2.5278399 -0.0000000 0.0000000 -0.0000000 -2.5278399 0.0000000 0.0000000 0.0000000 -1.8602380 20 O -2.5878747 -0.0084041 0.0000000 0.0084041 -2.5878747 0.0000000 0.0000000 0.0000000 -1.7727374 21 O -2.3590749 -0.0135345 -0.1025840 -0.0135345 -2.3434465 0.1776807 -0.0642320 0.1112530 -3.0814319 22 O -2.2732491 -0.0095569 -0.0885120 -0.0095569 -2.2622138 0.1533072 -0.0549138 0.0951135 -3.1984667 23 O -2.3356324 -0.0000000 -0.2051680 -0.0000000 -2.3668890 0.0000000 -0.1284639 0.0000000 -3.0814319 24 O -2.2732491 -0.0095569 0.0885120 -0.0095569 -2.2622138 -0.1533072 0.0549138 -0.0951135 -3.1984667 25 O -2.3590749 -0.0135345 0.1025840 -0.0135345 -2.3434465 -0.1776807 0.0642320 -0.1112530 -3.0814319 26 O -2.2566961 -0.0000000 -0.1770239 -0.0000000 -2.2787667 0.0000000 -0.1098277 0.0000000 -3.1984667 27 O -2.5878747 0.0084041 0.0000000 -0.0084041 -2.5878747 0.0000000 0.0000000 0.0000000 -1.7727374 28 O -2.5878747 -0.0084041 0.0000000 0.0084041 -2.5878747 0.0000000 0.0000000 0.0000000 -1.7727374 29 O -2.2566961 -0.0000000 0.1770239 -0.0000000 -2.2787667 0.0000000 0.1098277 -0.0000000 -3.1984667 30 O -2.3356324 -0.0000000 0.2051680 -0.0000000 -2.3668890 0.0000000 0.1284639 -0.0000000 -3.0814319 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 69, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000002 (xxy) 0.00000002 (xxy) 0.00000002 (xyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000004 (xy) -0.00000004 (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 2026-01-09 01:21:45]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-09 01:21:45]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3cm (185) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.138416729964426 0.000000000000000 0.000000000000000 b -3.069208364982213 5.316024827164595 0.000000000000000 c 0.000000000000000 0.000000000000000 12.111285410000001 Atomic positions (fractional): 1 Y 0.66666666666667 0.33333333333333 0.76457842247120 88.906 2 Y 0.00000000000000 0.00000000000000 0.72487066776159 88.906 3 Y 0.00000000000000 0.00000000000000 0.22487066776159 88.906 4 Y 0.66666666666667 0.33333333333333 0.26457842247120 88.906 5 Y 0.33333333333333 0.66666666666667 0.26457842247120 88.906 6 Y 0.33333333333333 0.66666666666667 0.76457842247120 88.906 7 Sc 0.33364916398514 0.33364916398514 0.49812392093269 44.956 8 Sc 0.66635083601486 0.66635083601486 0.99812392093269 44.956 9 Sc 0.00000000000000 0.66635083601486 0.49812392093269 44.956 10 Sc 0.00000000000000 0.33364916398514 0.99812392093269 44.956 11 Sc 0.33364916398514 0.00000000000000 0.99812392093269 44.956 12 Sc 0.66635083601486 0.00000000000000 0.49812392093269 44.956 13 O 0.30718334748200 0.30718334748200 0.32996603292852 15.999 14 O 0.35969720891407 0.35969720891407 0.66513238806182 15.999 15 O 0.64030279108593 0.64030279108593 0.16513238806182 15.999 16 O 0.69281665251800 0.69281665251800 0.82996603292852 15.999 17 O 0.66666666666667 0.33333333333333 0.97717435815938 15.999 18 O 0.00000000000000 0.00000000000000 0.52431822520809 15.999 19 O 0.00000000000000 0.00000000000000 0.02431822520809 15.999 20 O 0.66666666666667 0.33333333333333 0.47717435815938 15.999 21 O 0.00000000000000 0.69281665251800 0.32996603292852 15.999 22 O 0.00000000000000 0.64030279108593 0.66513238806182 15.999 23 O 0.30718334748200 0.00000000000000 0.82996603292852 15.999 24 O 0.00000000000000 0.35969720891407 0.16513238806182 15.999 25 O 0.00000000000000 0.30718334748200 0.82996603292852 15.999 26 O 0.35969720891407 0.00000000000000 0.16513238806182 15.999 27 O 0.33333333333333 0.66666666666667 0.47717435815938 15.999 28 O 0.33333333333333 0.66666666666667 0.97717435815938 15.999 29 O 0.64030279108593 0.00000000000000 0.66513238806182 15.999 30 O 0.69281665251800 0.00000000000000 0.32996603292852 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.276833459928852 0.000000000000000 0.000000000000000 b -6.138416729964426 10.632049654329190 0.000000000000000 c 0.000000000000000 0.000000000000000 12.111285410000001 Atomic positions (fractional): 1 Y 0.33333333333333 0.16666666666667 0.76457842247120 88.906 > 1 2 Y 0.83333333333333 0.16666666666667 0.76457842247120 88.906 > 1 3 Y 0.33333333333333 0.66666666666667 0.76457842247120 88.906 > 1 4 Y 0.83333333333333 0.66666666666667 0.76457842247120 88.906 > 1 5 Y 0.00000000000000 0.00000000000000 0.72487066776159 88.906 > 5 6 Y 0.50000000000000 0.00000000000000 0.72487066776159 88.906 > 5 7 Y 0.00000000000000 0.50000000000000 0.72487066776159 88.906 > 5 8 Y 0.50000000000000 0.50000000000000 0.72487066776159 88.906 > 5 9 Y 0.00000000000000 0.00000000000000 0.22487066776159 88.906 > 9 10 Y 0.50000000000000 0.00000000000000 0.22487066776159 88.906 > 9 11 Y 0.00000000000000 0.50000000000000 0.22487066776159 88.906 > 9 12 Y 0.50000000000000 0.50000000000000 0.22487066776159 88.906 > 9 13 Y 0.33333333333333 0.16666666666667 0.26457842247120 88.906 > 13 14 Y 0.83333333333333 0.16666666666667 0.26457842247120 88.906 > 13 15 Y 0.33333333333333 0.66666666666667 0.26457842247120 88.906 > 13 16 Y 0.83333333333333 0.66666666666667 0.26457842247120 88.906 > 13 17 Y 0.16666666666667 0.33333333333333 0.26457842247120 88.906 > 17 18 Y 0.66666666666667 0.33333333333333 0.26457842247120 88.906 > 17 19 Y 0.16666666666667 0.83333333333333 0.26457842247120 88.906 > 17 20 Y 0.66666666666667 0.83333333333333 0.26457842247120 88.906 > 17 21 Y 0.16666666666667 0.33333333333333 0.76457842247120 88.906 > 21 22 Y 0.66666666666667 0.33333333333333 0.76457842247120 88.906 > 21 23 Y 0.16666666666667 0.83333333333333 0.76457842247120 88.906 > 21 24 Y 0.66666666666667 0.83333333333333 0.76457842247120 88.906 > 21 25 Sc 0.16682458199257 0.16682458199257 0.49812392093269 44.956 > 25 26 Sc 0.66682458199257 0.16682458199257 0.49812392093269 44.956 > 25 27 Sc 0.16682458199257 0.66682458199257 0.49812392093269 44.956 > 25 28 Sc 0.66682458199257 0.66682458199257 0.49812392093269 44.956 > 25 29 Sc 0.33317541800743 0.33317541800743 0.99812392093269 44.956 > 29 30 Sc 0.83317541800743 0.33317541800743 0.99812392093269 44.956 > 29 31 Sc 0.33317541800743 0.83317541800743 0.99812392093269 44.956 > 29 32 Sc 0.83317541800743 0.83317541800743 0.99812392093269 44.956 > 29 33 Sc 0.00000000000000 0.33317541800743 0.49812392093269 44.956 > 33 34 Sc 0.50000000000000 0.33317541800743 0.49812392093269 44.956 > 33 35 Sc 0.00000000000000 0.83317541800743 0.49812392093269 44.956 > 33 36 Sc 0.50000000000000 0.83317541800743 0.49812392093269 44.956 > 33 37 Sc 0.00000000000000 0.16682458199257 0.99812392093269 44.956 > 37 38 Sc 0.50000000000000 0.16682458199257 0.99812392093269 44.956 > 37 39 Sc 0.00000000000000 0.66682458199257 0.99812392093269 44.956 > 37 40 Sc 0.50000000000000 0.66682458199257 0.99812392093269 44.956 > 37 41 Sc 0.16682458199257 0.00000000000000 0.99812392093269 44.956 > 41 42 Sc 0.66682458199257 0.00000000000000 0.99812392093269 44.956 > 41 43 Sc 0.16682458199257 0.50000000000000 0.99812392093269 44.956 > 41 44 Sc 0.66682458199257 0.50000000000000 0.99812392093269 44.956 > 41 45 Sc 0.33317541800743 0.00000000000000 0.49812392093269 44.956 > 45 46 Sc 0.83317541800743 0.00000000000000 0.49812392093269 44.956 > 45 47 Sc 0.33317541800743 0.50000000000000 0.49812392093269 44.956 > 45 48 Sc 0.83317541800743 0.50000000000000 0.49812392093269 44.956 > 45 49 O 0.15359167374100 0.15359167374100 0.32996603292852 15.999 > 49 50 O 0.65359167374100 0.15359167374100 0.32996603292852 15.999 > 49 51 O 0.15359167374100 0.65359167374100 0.32996603292852 15.999 > 49 52 O 0.65359167374100 0.65359167374100 0.32996603292852 15.999 > 49 53 O 0.17984860445704 0.17984860445704 0.66513238806182 15.999 > 53 54 O 0.67984860445704 0.17984860445704 0.66513238806182 15.999 > 53 55 O 0.17984860445704 0.67984860445704 0.66513238806182 15.999 > 53 56 O 0.67984860445704 0.67984860445704 0.66513238806182 15.999 > 53 57 O 0.32015139554296 0.32015139554296 0.16513238806182 15.999 > 57 58 O 0.82015139554296 0.32015139554296 0.16513238806182 15.999 > 57 59 O 0.32015139554296 0.82015139554296 0.16513238806182 15.999 > 57 60 O 0.82015139554296 0.82015139554296 0.16513238806182 15.999 > 57 61 O 0.34640832625900 0.34640832625900 0.82996603292852 15.999 > 61 62 O 0.84640832625900 0.34640832625900 0.82996603292852 15.999 > 61 63 O 0.34640832625900 0.84640832625900 0.82996603292852 15.999 > 61 64 O 0.84640832625900 0.84640832625900 0.82996603292852 15.999 > 61 65 O 0.33333333333333 0.16666666666667 0.97717435815938 15.999 > 65 66 O 0.83333333333333 0.16666666666667 0.97717435815938 15.999 > 65 67 O 0.33333333333333 0.66666666666667 0.97717435815938 15.999 > 65 68 O 0.83333333333333 0.66666666666667 0.97717435815938 15.999 > 65 69 O 0.00000000000000 0.00000000000000 0.52431822520809 15.999 > 69 70 O 0.50000000000000 0.00000000000000 0.52431822520809 15.999 > 69 71 O 0.00000000000000 0.50000000000000 0.52431822520809 15.999 > 69 72 O 0.50000000000000 0.50000000000000 0.52431822520809 15.999 > 69 73 O 0.00000000000000 0.00000000000000 0.02431822520809 15.999 > 73 74 O 0.50000000000000 0.00000000000000 0.02431822520809 15.999 > 73 75 O 0.00000000000000 0.50000000000000 0.02431822520809 15.999 > 73 76 O 0.50000000000000 0.50000000000000 0.02431822520809 15.999 > 73 77 O 0.33333333333333 0.16666666666667 0.47717435815938 15.999 > 77 78 O 0.83333333333333 0.16666666666667 0.47717435815938 15.999 > 77 79 O 0.33333333333333 0.66666666666667 0.47717435815938 15.999 > 77 80 O 0.83333333333333 0.66666666666667 0.47717435815938 15.999 > 77 81 O 0.00000000000000 0.34640832625900 0.32996603292852 15.999 > 81 82 O 0.50000000000000 0.34640832625900 0.32996603292852 15.999 > 81 83 O 0.00000000000000 0.84640832625900 0.32996603292852 15.999 > 81 84 O 0.50000000000000 0.84640832625900 0.32996603292852 15.999 > 81 85 O 0.00000000000000 0.32015139554296 0.66513238806182 15.999 > 85 86 O 0.50000000000000 0.32015139554296 0.66513238806182 15.999 > 85 87 O 0.00000000000000 0.82015139554296 0.66513238806182 15.999 > 85 88 O 0.50000000000000 0.82015139554296 0.66513238806182 15.999 > 85 89 O 0.15359167374100 0.00000000000000 0.82996603292852 15.999 > 89 90 O 0.65359167374100 0.00000000000000 0.82996603292852 15.999 > 89 91 O 0.15359167374100 0.50000000000000 0.82996603292852 15.999 > 89 92 O 0.65359167374100 0.50000000000000 0.82996603292852 15.999 > 89 93 O 0.00000000000000 0.17984860445704 0.16513238806182 15.999 > 93 94 O 0.50000000000000 0.17984860445704 0.16513238806182 15.999 > 93 95 O 0.00000000000000 0.67984860445704 0.16513238806182 15.999 > 93 96 O 0.50000000000000 0.67984860445704 0.16513238806182 15.999 > 93 97 O 0.00000000000000 0.15359167374100 0.82996603292852 15.999 > 97 98 O 0.50000000000000 0.15359167374100 0.82996603292852 15.999 > 97 99 O 0.00000000000000 0.65359167374100 0.82996603292852 15.999 > 97 100 O 0.50000000000000 0.65359167374100 0.82996603292852 15.999 > 97 101 O 0.17984860445704 0.00000000000000 0.16513238806182 15.999 > 101 102 O 0.67984860445704 0.00000000000000 0.16513238806182 15.999 > 101 103 O 0.17984860445704 0.50000000000000 0.16513238806182 15.999 > 101 104 O 0.67984860445704 0.50000000000000 0.16513238806182 15.999 > 101 105 O 0.16666666666667 0.33333333333333 0.47717435815938 15.999 > 105 106 O 0.66666666666667 0.33333333333333 0.47717435815938 15.999 > 105 107 O 0.16666666666667 0.83333333333333 0.47717435815938 15.999 > 105 108 O 0.66666666666667 0.83333333333333 0.47717435815938 15.999 > 105 109 O 0.16666666666667 0.33333333333333 0.97717435815938 15.999 > 109 110 O 0.66666666666667 0.33333333333333 0.97717435815938 15.999 > 109 111 O 0.16666666666667 0.83333333333333 0.97717435815938 15.999 > 109 112 O 0.66666666666667 0.83333333333333 0.97717435815938 15.999 > 109 113 O 0.32015139554296 0.00000000000000 0.66513238806182 15.999 > 113 114 O 0.82015139554296 0.00000000000000 0.66513238806182 15.999 > 113 115 O 0.32015139554296 0.50000000000000 0.66513238806182 15.999 > 113 116 O 0.82015139554296 0.50000000000000 0.66513238806182 15.999 > 113 117 O 0.34640832625900 0.00000000000000 0.32996603292852 15.999 > 117 118 O 0.84640832625900 0.00000000000000 0.32996603292852 15.999 > 117 119 O 0.34640832625900 0.50000000000000 0.32996603292852 15.999 > 117 120 O 0.84640832625900 0.50000000000000 0.32996603292852 15.999 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.2431428 0.0000000 0.0000000 0.0000000 4.2431428 0.0000000 0.0000000 0.0000000 4.5346025 -------------------------- Born effective charges -------------------------- 1 Y 3.9641968 -0.0772847 0.0000000 0.0772847 3.9641968 0.0000000 0.0000000 0.0000000 3.4974047 2 Y 3.9090587 0.0000000 0.0000000 -0.0000000 3.9090587 0.0000000 0.0000000 0.0000000 3.5426345 3 Y 3.9090587 0.0000000 0.0000000 -0.0000000 3.9090587 0.0000000 0.0000000 0.0000000 3.5426345 4 Y 3.9641968 0.0772847 0.0000000 -0.0772847 3.9641968 0.0000000 0.0000000 0.0000000 3.4974047 5 Y 3.9641968 -0.0772847 0.0000000 0.0772847 3.9641968 0.0000000 0.0000000 0.0000000 3.4974047 6 Y 3.9641968 0.0772847 0.0000000 -0.0772847 3.9641968 0.0000000 0.0000000 0.0000000 3.4974047 7 Sc 3.2580266 -0.0294255 -0.0861396 -0.0294255 3.2240490 -0.1491982 -0.0369145 -0.0639379 4.5693214 8 Sc 3.2580266 -0.0294255 0.0861396 -0.0294255 3.2240490 0.1491982 0.0369145 0.0639379 4.5693214 9 Sc 3.2580266 0.0294255 -0.0861396 0.0294255 3.2240490 0.1491982 -0.0369145 0.0639379 4.5693214 10 Sc 3.2580266 0.0294255 0.0861396 0.0294255 3.2240490 -0.1491982 0.0369145 -0.0639379 4.5693214 11 Sc 3.2070601 0.0000000 -0.1722792 -0.0000000 3.2750154 0.0000000 -0.0738291 0.0000000 4.5693214 12 Sc 3.2070601 0.0000000 0.1722792 -0.0000000 3.2750154 0.0000000 0.0738291 -0.0000000 4.5693214 13 O -2.3590749 0.0135345 -0.1025840 0.0135345 -2.3434465 -0.1776807 -0.0642320 -0.1112530 -3.0814319 14 O -2.2732491 0.0095569 -0.0885120 0.0095569 -2.2622138 -0.1533072 -0.0549138 -0.0951135 -3.1984667 15 O -2.2732491 0.0095569 0.0885120 0.0095569 -2.2622138 0.1533072 0.0549138 0.0951135 -3.1984667 16 O -2.3590749 0.0135345 0.1025840 0.0135345 -2.3434465 0.1776807 0.0642320 0.1112530 -3.0814319 17 O -2.5878747 0.0084041 0.0000000 -0.0084041 -2.5878747 0.0000000 0.0000000 0.0000000 -1.7727374 18 O -2.5278399 -0.0000000 0.0000000 -0.0000000 -2.5278399 0.0000000 0.0000000 0.0000000 -1.8602380 19 O -2.5278399 -0.0000000 0.0000000 -0.0000000 -2.5278399 0.0000000 0.0000000 0.0000000 -1.8602380 20 O -2.5878747 -0.0084041 0.0000000 0.0084041 -2.5878747 0.0000000 0.0000000 0.0000000 -1.7727374 21 O -2.3590749 -0.0135345 -0.1025840 -0.0135345 -2.3434465 0.1776807 -0.0642320 0.1112530 -3.0814319 22 O -2.2732491 -0.0095569 -0.0885120 -0.0095569 -2.2622138 0.1533072 -0.0549138 0.0951135 -3.1984667 23 O -2.3356324 -0.0000000 -0.2051680 -0.0000000 -2.3668890 0.0000000 -0.1284639 0.0000000 -3.0814319 24 O -2.2732491 -0.0095569 0.0885120 -0.0095569 -2.2622138 -0.1533072 0.0549138 -0.0951135 -3.1984667 25 O -2.3590749 -0.0135345 0.1025840 -0.0135345 -2.3434465 -0.1776807 0.0642320 -0.1112530 -3.0814319 26 O -2.2566961 -0.0000000 -0.1770239 -0.0000000 -2.2787667 0.0000000 -0.1098277 0.0000000 -3.1984667 27 O -2.5878747 0.0084041 0.0000000 -0.0084041 -2.5878747 0.0000000 0.0000000 0.0000000 -1.7727374 28 O -2.5878747 -0.0084041 0.0000000 0.0084041 -2.5878747 0.0000000 0.0000000 0.0000000 -1.7727374 29 O -2.2566961 -0.0000000 0.1770239 -0.0000000 -2.2787667 0.0000000 0.1098277 -0.0000000 -3.1984667 30 O -2.3356324 -0.0000000 0.2051680 -0.0000000 -2.3668890 0.0000000 0.1284639 -0.0000000 -3.0814319 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (xxy) 0.00000002 (xxy) 0.00000002 (xyx) Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) --------------------------- 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 ... [ 9 9 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.57, Number of G-points: 313, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.667 ( -0.000 -0.000 0.000) 0.000 2.667 ( 0.000 0.000 0.000) 0.000 3.004 ( -0.000 0.000 0.000) 0.000 3.380 ( -0.000 -0.000 0.000) 0.000 3.380 ( -0.000 0.000 0.000) 0.000 3.756 ( 0.000 -0.000 0.000) 0.000 4.061 ( -0.000 0.000 -0.000) 0.000 4.061 ( 0.000 0.000 0.000) 0.000 4.257 ( 0.000 0.000 0.000) 0.000 4.289 ( 0.000 0.000 -0.000) 0.000 5.610 ( -0.000 0.000 -0.000) 0.000 5.669 ( 0.000 0.000 -0.000) 0.000 5.669 ( 0.000 0.000 -0.000) 0.000 5.834 ( 0.000 0.000 -0.000) 0.000 5.834 ( 0.000 -0.000 0.000) 0.000 5.924 ( 0.000 -0.000 0.000) 0.000 6.468 ( -0.000 0.000 0.000) 0.000 6.666 ( 0.000 0.000 0.000) 0.000 6.666 ( 0.000 -0.000 0.000) 0.000 6.732 ( 0.000 0.000 0.000) 0.000 6.740 ( 0.000 0.000 0.000) 0.000 6.740 ( 0.000 0.000 0.000) 0.000 7.668 ( -0.000 0.000 -0.000) 0.000 7.782 ( -0.000 0.000 -0.000) 0.000 7.911 ( 0.000 0.000 0.000) 0.000 7.911 ( 0.000 0.000 -0.000) 0.000 7.920 ( -0.000 0.000 -0.000) 0.000 7.920 ( 0.000 0.000 -0.000) 0.000 8.523 ( 0.000 0.000 0.000) 0.000 8.613 ( 0.000 -0.000 0.000) 0.000 8.613 ( -0.000 -0.000 0.000) 0.000 8.698 ( -0.000 0.000 0.000) 0.000 8.698 ( 0.000 0.000 0.000) 0.000 8.957 ( 0.000 0.000 0.000) 0.000 8.994 ( 0.000 0.000 -0.000) 0.000 8.994 ( -0.000 0.000 0.000) 0.000 9.106 ( 0.000 0.000 0.000) 0.000 9.106 ( 0.000 -0.000 -0.000) 0.000 9.235 ( 0.000 -0.000 -0.000) 0.000 10.020 ( 0.000 0.000 0.000) 0.000 10.287 ( -0.000 0.000 0.000) 0.000 10.287 ( 0.000 -0.000 -0.000) 0.000 10.365 ( 0.000 0.000 0.000) 0.000 10.365 ( 0.000 0.000 0.000) 0.000 10.425 ( 0.000 0.000 -0.000) 0.000 10.869 ( 0.000 -0.000 -0.000) 0.000 10.869 ( 0.000 0.000 0.000) 0.000 11.023 ( 0.000 0.000 0.000) 0.000 11.184 ( 0.000 0.000 -0.000) 0.000 11.184 ( 0.000 -0.000 0.000) 0.000 11.429 ( 0.000 -0.000 -0.000) 0.000 11.436 ( 0.000 -0.000 -0.000) 0.000 11.712 ( -0.000 -0.000 0.000) 0.000 11.712 ( 0.000 0.000 0.000) 0.000 11.861 ( 0.000 -0.000 0.000) 0.000 11.861 ( 0.000 -0.000 0.000) 0.000 11.909 ( 0.000 0.000 0.000) 0.000 12.102 ( -0.000 -0.000 0.000) 0.000 12.849 ( 0.000 0.000 -0.000) 0.000 13.175 ( -0.000 0.000 0.000) 0.000 13.175 ( -0.000 0.000 -0.000) 0.000 13.179 ( -0.000 -0.000 0.000) 0.000 13.300 ( 0.000 0.000 0.000) 0.000 13.300 ( -0.000 0.000 -0.000) 0.000 13.854 ( 0.000 0.000 0.000) 0.000 13.854 ( 0.000 -0.000 0.000) 0.000 13.969 ( 0.000 -0.000 -0.000) 0.000 13.969 ( -0.000 0.000 0.000) 0.000 14.604 ( 0.000 0.000 -0.000) 0.000 14.604 ( -0.000 0.000 -0.000) 0.000 14.820 ( 0.000 0.000 -0.000) 0.000 14.868 ( -0.000 0.000 -0.000) 0.000 14.868 ( 0.000 0.000 -0.000) 0.000 14.874 ( 0.000 0.000 -0.000) 0.000 15.001 ( 0.000 -0.000 -0.000) 0.000 15.156 ( 0.000 -0.000 -0.000) 0.000 15.156 ( -0.000 0.000 -0.000) 0.000 15.237 ( 0.000 -0.000 -0.000) 0.000 15.237 ( -0.000 0.000 0.000) 0.000 15.572 ( 0.000 0.000 -0.000) 0.000 18.376 ( 0.000 0.000 0.000) 0.000 18.376 ( 0.000 0.000 0.000) 0.000 18.394 ( -0.000 0.000 -0.000) 0.000 18.394 ( 0.000 0.000 0.000) 0.000 18.821 ( -0.000 0.000 -0.000) 0.000 19.299 ( -0.000 0.000 0.000) 0.000 20.852 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.800 ( 33.022 19.065 0.000) 38.130 0.876 ( 35.483 20.486 0.000) 40.973 1.525 ( 61.813 35.688 0.000) 71.376 2.775 ( 8.647 4.992 0.000) 9.984 2.775 ( 8.385 4.841 0.000) 9.683 3.027 ( 1.909 1.102 0.000) 2.205 3.494 ( 9.246 5.338 0.000) 10.677 3.651 ( 19.930 11.506 0.000) 23.013 3.779 ( 1.968 1.136 0.000) 2.273 4.133 ( 5.939 3.429 0.000) 6.857 4.211 ( 1.363 0.787 0.000) 1.573 4.347 ( 4.843 2.796 0.000) 5.593 4.395 ( 20.972 12.108 0.000) 24.216 5.513 ( -9.994 -5.770 0.000) 11.540 5.583 ( -6.061 -3.500 0.000) 6.999 5.691 ( 5.217 3.012 0.000) 6.024 5.778 ( -4.532 -2.617 0.000) 5.234 5.875 ( 2.202 1.271 0.000) 2.543 6.034 ( 7.244 4.183 0.000) 8.365 6.076 ( -29.319 -16.927 0.000) 33.855 6.136 ( -24.439 -14.110 0.000) 28.219 6.446 ( -2.223 -1.283 0.000) 2.567 6.715 ( -1.477 -0.853 0.000) 1.705 7.076 ( 8.427 4.865 0.000) 9.731 7.114 ( 8.960 5.173 0.000) 10.346 7.526 ( -14.836 -8.566 0.000) 17.132 7.642 ( -19.967 -11.528 0.000) 23.056 7.672 ( -14.960 -8.637 0.000) 17.274 7.690 ( -2.671 -1.542 0.000) 3.084 7.743 ( -13.002 -7.507 0.000) 15.014 7.805 ( -10.722 -6.191 0.000) 12.381 8.271 ( -12.407 -7.163 0.000) 14.327 8.537 ( -2.953 -1.705 0.000) 3.410 8.663 ( 5.712 3.298 0.000) 6.596 8.846 ( 3.559 2.055 0.000) 4.109 8.975 ( 0.536 0.310 0.000) 0.619 8.991 ( 10.140 5.854 0.000) 11.709 9.073 ( -0.969 -0.560 0.000) 1.119 9.134 ( 7.566 4.368 0.000) 8.737 9.150 ( 4.644 2.681 0.000) 5.362 9.327 ( 8.250 4.763 0.000) 9.527 9.978 ( -3.205 -1.850 0.000) 3.701 10.198 ( -9.799 -5.657 0.000) 11.315 10.223 ( -5.469 -3.157 0.000) 6.315 10.244 ( -4.584 -2.647 0.000) 5.293 10.291 ( -1.011 -0.584 0.000) 1.168 10.508 ( 3.174 1.832 0.000) 3.665 10.808 ( -4.842 -2.796 0.000) 5.591 10.819 ( -2.893 -1.670 0.000) 3.341 11.126 ( -6.257 -3.612 0.000) 7.225 11.133 ( -1.279 -0.738 0.000) 1.477 11.213 ( 7.931 4.579 0.000) 9.158 11.234 ( -6.944 -4.009 0.000) 8.019 11.408 ( -1.549 -0.894 0.000) 1.789 11.449 ( 0.981 0.567 0.000) 1.133 11.731 ( 0.875 0.505 0.000) 1.010 11.814 ( -3.068 -1.771 0.000) 3.543 11.826 ( -3.391 -1.958 0.000) 3.916 11.903 ( -0.386 -0.223 0.000) 0.446 12.164 ( 4.581 2.645 0.000) 5.290 12.467 ( 0.429 0.248 0.000) 0.496 12.791 ( -3.175 -1.833 0.000) 3.666 13.106 ( -1.520 -0.878 0.000) 1.755 13.171 ( 0.333 0.192 0.000) 0.385 13.295 ( 5.504 3.178 0.000) 6.356 13.398 ( 6.935 4.004 0.000) 8.008 13.478 ( 8.029 4.635 0.000) 9.271 13.696 ( -10.312 -5.954 0.000) 11.907 13.844 ( -0.502 -0.290 0.000) 0.579 13.920 ( -7.326 -4.230 0.000) 8.459 14.124 ( -1.451 -0.838 0.000) 1.675 14.429 ( -11.607 -6.701 0.000) 13.403 14.509 ( -6.258 -3.613 0.000) 7.226 14.570 ( -9.155 -5.286 0.000) 10.572 14.877 ( -5.094 -2.941 0.000) 5.882 14.953 ( -2.780 -1.605 0.000) 3.210 14.996 ( -9.612 -5.550 0.000) 11.099 15.050 ( 4.219 2.436 0.000) 4.871 15.327 ( 12.911 7.454 0.000) 14.908 15.404 ( 18.601 10.739 0.000) 21.479 15.621 ( 24.245 13.998 0.000) 27.996 15.677 ( 8.384 4.841 0.000) 9.681 18.414 ( 2.606 1.505 0.000) 3.009 18.417 ( 3.110 1.796 0.000) 3.591 18.446 ( 4.768 2.753 0.000) 5.506 18.447 ( 4.446 2.567 0.000) 5.134 18.664 ( -11.619 -6.708 0.000) 13.416 19.397 ( 6.899 3.983 0.000) 7.966 19.625 ( 3.263 1.884 0.000) 3.768 20.653 ( -15.837 -9.144 0.000) 18.287 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.592 ( 32.591 18.816 0.000) 37.633 1.691 ( 31.552 18.216 0.000) 36.433 2.943 ( 52.957 30.575 0.000) 61.150 3.053 ( 11.610 6.703 0.000) 13.406 3.055 ( 14.630 8.447 0.000) 16.894 3.106 ( 8.324 4.806 0.000) 9.612 3.808 ( 16.317 9.420 0.000) 18.841 3.846 ( 3.596 2.076 0.000) 4.152 4.115 ( 13.371 7.720 0.000) 15.439 4.198 ( -0.650 -0.375 0.000) 0.750 4.335 ( 10.438 6.026 0.000) 12.052 4.541 ( 10.495 6.059 0.000) 12.118 5.051 ( 21.908 12.649 0.000) 25.298 5.251 ( -10.685 -6.169 0.000) 12.338 5.297 ( -30.679 -17.712 0.000) 35.425 5.468 ( -26.106 -15.072 0.000) 30.145 5.470 ( 1.152 0.665 0.000) 1.330 5.549 ( -12.192 -7.039 0.000) 14.078 5.947 ( 3.860 2.229 0.000) 4.457 5.985 ( 13.495 7.792 0.000) 15.583 6.263 ( 10.030 5.791 0.000) 11.581 6.330 ( -8.120 -4.688 0.000) 9.376 6.665 ( -3.546 -2.047 0.000) 4.095 6.763 ( -27.604 -15.937 0.000) 31.874 7.016 ( -16.634 -9.604 0.000) 19.208 7.096 ( -20.120 -11.616 0.000) 23.232 7.165 ( -19.701 -11.374 0.000) 22.748 7.348 ( -13.581 -7.841 0.000) 15.682 7.399 ( -14.091 -8.135 0.000) 16.271 7.595 ( 3.880 2.240 0.000) 4.481 7.753 ( 3.423 1.976 0.000) 3.953 8.026 ( -7.582 -4.378 0.000) 8.755 8.608 ( 8.375 4.836 0.000) 9.671 8.809 ( 4.797 2.770 0.000) 5.539 8.891 ( -2.847 -1.644 0.000) 3.288 8.956 ( 2.675 1.544 0.000) 3.089 9.077 ( 1.928 1.113 0.000) 2.226 9.142 ( 4.547 2.625 0.000) 5.251 9.304 ( 7.009 4.047 0.000) 8.094 9.356 ( 9.420 5.439 0.000) 10.878 9.573 ( 9.450 5.456 0.000) 10.912 9.873 ( -5.246 -3.029 0.000) 6.057 9.950 ( -9.178 -5.299 0.000) 10.598 10.039 ( -12.319 -7.112 0.000) 14.225 10.117 ( -6.165 -3.559 0.000) 7.119 10.233 ( -2.179 -1.258 0.000) 2.517 10.553 ( -0.898 -0.519 0.000) 1.037 10.677 ( -3.877 -2.238 0.000) 4.477 10.715 ( -6.124 -3.536 0.000) 7.072 10.875 ( -11.800 -6.813 0.000) 13.626 11.057 ( -3.929 -2.269 0.000) 4.537 11.120 ( -3.903 -2.253 0.000) 4.506 11.305 ( -1.838 -1.061 0.000) 2.123 11.362 ( -2.148 -1.240 0.000) 2.480 11.540 ( 6.062 3.500 0.000) 7.000 11.684 ( -3.000 -1.732 0.000) 3.465 11.709 ( -5.662 -3.269 0.000) 6.538 11.797 ( 0.859 0.496 0.000) 0.992 11.893 ( -0.387 -0.224 0.000) 0.447 12.289 ( 5.122 2.957 0.000) 5.915 12.431 ( -3.430 -1.980 0.000) 3.960 12.762 ( 1.003 0.579 0.000) 1.158 13.075 ( -1.591 -0.918 0.000) 1.837 13.199 ( 1.865 1.077 0.000) 2.154 13.367 ( -9.890 -5.710 0.000) 11.420 13.465 ( 4.171 2.408 0.000) 4.816 13.613 ( 4.432 2.559 0.000) 5.118 13.662 ( -7.353 -4.246 0.000) 8.491 13.668 ( 7.105 4.102 0.000) 8.204 13.840 ( 0.141 0.081 0.000) 0.163 14.062 ( -2.775 -1.602 0.000) 3.205 14.239 ( -4.927 -2.845 0.000) 5.689 14.418 ( -3.756 -2.168 0.000) 4.337 14.449 ( -0.705 -0.407 0.000) 0.814 14.736 ( -9.556 -5.517 0.000) 11.035 14.753 ( -5.770 -3.331 0.000) 6.663 14.856 ( -5.364 -3.097 0.000) 6.194 15.144 ( 4.196 2.423 0.000) 4.845 15.595 ( 7.255 4.189 0.000) 8.378 15.782 ( 12.909 7.453 0.000) 14.907 15.988 ( 17.266 9.968 0.000) 19.937 16.281 ( 29.113 16.809 0.000) 33.617 18.299 ( -16.588 -9.577 0.000) 19.154 18.486 ( 2.607 1.505 0.000) 3.010 18.492 ( 2.657 1.534 0.000) 3.068 18.616 ( 9.069 5.236 0.000) 10.472 18.637 ( 9.922 5.729 0.000) 11.457 19.555 ( 4.754 2.745 0.000) 5.489 19.676 ( 0.310 0.179 0.000) 0.358 20.147 ( -24.383 -14.077 0.000) 28.155 ======================= Grid point 3 (4/36) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.372 ( 24.290 14.024 0.000) 28.047 2.373 ( 32.131 18.551 0.000) 37.102 3.132 ( 1.100 0.635 0.000) 1.271 3.465 ( 18.773 10.839 0.000) 21.677 3.478 ( 18.010 10.398 0.000) 20.796 3.931 ( 12.060 6.963 0.000) 13.926 3.945 ( 4.305 2.485 0.000) 4.971 4.247 ( 18.009 10.397 0.000) 20.794 4.268 ( 1.210 0.698 0.000) 1.397 4.430 ( 32.592 18.817 0.000) 37.634 4.530 ( -9.018 -5.207 0.000) 10.413 4.567 ( -24.304 -14.032 0.000) 28.063 4.676 ( 6.871 3.967 0.000) 7.934 4.835 ( -18.669 -10.778 0.000) 21.557 4.998 ( -12.214 -7.052 0.000) 14.104 5.079 ( -6.911 -3.990 0.000) 7.980 5.298 ( -5.213 -3.010 0.000) 6.019 5.829 ( 6.098 3.521 0.000) 7.041 5.879 ( -24.939 -14.398 0.000) 28.797 6.018 ( -13.685 -7.901 0.000) 15.803 6.273 ( -3.920 -2.263 0.000) 4.526 6.327 ( 1.545 0.892 0.000) 1.784 6.369 ( -15.648 -9.034 0.000) 18.068 6.523 ( 15.702 9.066 0.000) 18.131 6.661 ( -11.109 -6.414 0.000) 12.827 6.834 ( -5.640 -3.256 0.000) 6.512 6.870 ( 3.331 1.923 0.000) 3.846 7.109 ( 0.321 0.185 0.000) 0.371 7.111 ( -2.918 -1.685 0.000) 3.369 7.631 ( -3.097 -1.788 0.000) 3.576 7.851 ( 4.314 2.490 0.000) 4.981 7.943 ( 0.699 0.404 0.000) 0.807 8.652 ( -12.481 -7.206 0.000) 14.411 8.890 ( 13.801 7.968 0.000) 15.936 8.985 ( 7.412 4.280 0.000) 8.559 9.096 ( 6.953 4.014 0.000) 8.029 9.158 ( 4.539 2.621 0.000) 5.241 9.217 ( -5.596 -3.231 0.000) 6.462 9.436 ( -4.265 -2.462 0.000) 4.925 9.474 ( 6.707 3.872 0.000) 7.744 9.689 ( -1.238 -0.715 0.000) 1.429 9.699 ( -4.462 -2.576 0.000) 5.152 9.772 ( -5.338 -3.082 0.000) 6.163 9.810 ( -1.399 -0.808 0.000) 1.615 9.957 ( -6.892 -3.979 0.000) 7.958 10.176 ( -3.610 -2.084 0.000) 4.168 10.432 ( -8.496 -4.905 0.000) 9.810 10.521 ( -9.665 -5.580 0.000) 11.160 10.646 ( -2.933 -1.693 0.000) 3.386 10.668 ( -0.162 -0.093 0.000) 0.186 10.948 ( -4.917 -2.839 0.000) 5.678 11.022 ( -4.422 -2.553 0.000) 5.106 11.224 ( -3.543 -2.045 0.000) 4.091 11.303 ( -2.953 -1.705 0.000) 3.410 11.568 ( -1.537 -0.888 0.000) 1.775 11.582 ( -4.205 -2.428 0.000) 4.856 11.740 ( 5.080 2.933 0.000) 5.866 11.816 ( 0.913 0.527 0.000) 1.055 11.892 ( 0.389 0.224 0.000) 0.449 12.303 ( -4.283 -2.473 0.000) 4.945 12.426 ( 3.859 2.228 0.000) 4.456 12.805 ( 1.854 1.071 0.000) 2.141 13.008 ( -4.267 -2.464 0.000) 4.927 13.130 ( -7.607 -4.392 0.000) 8.784 13.253 ( 2.398 1.384 0.000) 2.769 13.348 ( -7.609 -4.393 0.000) 8.786 13.698 ( 6.734 3.888 0.000) 7.775 13.786 ( 5.652 3.263 0.000) 6.527 13.798 ( 2.768 1.598 0.000) 3.197 13.845 ( 0.570 0.329 0.000) 0.659 14.051 ( 2.967 1.713 0.000) 3.426 14.170 ( -1.450 -0.837 0.000) 1.674 14.360 ( -6.090 -3.516 0.000) 7.033 14.365 ( -1.011 -0.584 0.000) 1.168 14.602 ( -5.905 -3.409 0.000) 6.819 14.632 ( -0.021 -0.012 0.000) 0.024 14.692 ( -8.099 -4.676 0.000) 9.352 15.243 ( 3.618 2.089 0.000) 4.178 15.686 ( 1.072 0.619 0.000) 1.238 16.030 ( 7.634 4.408 0.000) 8.815 16.451 ( 20.032 11.565 0.000) 23.131 16.994 ( 29.641 17.113 0.000) 34.227 17.867 ( -18.717 -10.806 0.000) 21.613 18.522 ( -1.044 -0.603 0.000) 1.205 18.541 ( 1.750 1.010 0.000) 2.021 18.822 ( 5.189 2.996 0.000) 5.991 18.915 ( 12.483 7.207 0.000) 14.414 19.496 ( -14.500 -8.372 0.000) 16.743 19.627 ( -4.367 -2.521 0.000) 5.043 19.677 ( -6.054 -3.496 0.000) 6.991 ======================= Grid point 4 (5/36) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.832 ( 12.979 7.493 0.000) 14.986 3.103 ( -3.688 -2.129 0.000) 4.258 3.142 ( 31.519 18.197 0.000) 36.395 3.849 ( -11.834 -6.832 0.000) 13.665 3.886 ( 11.242 6.490 0.000) 12.981 3.968 ( -0.790 -0.456 0.000) 0.912 3.972 ( 0.915 0.529 0.000) 1.057 4.071 ( 2.566 1.482 0.000) 2.963 4.119 ( -4.685 -2.705 0.000) 5.410 4.261 ( -1.439 -0.831 0.000) 1.662 4.437 ( -10.233 -5.908 0.000) 11.816 4.482 ( -16.375 -9.454 0.000) 18.909 4.735 ( -1.826 -1.054 0.000) 2.108 4.959 ( 17.369 10.028 0.000) 20.056 5.075 ( 2.943 1.699 0.000) 3.399 5.370 ( 3.345 1.931 0.000) 3.863 5.415 ( -1.064 -0.614 0.000) 1.228 5.422 ( 38.204 22.057 0.000) 44.115 5.542 ( -23.239 -13.417 0.000) 26.834 5.775 ( -8.916 -5.148 0.000) 10.295 5.868 ( -21.988 -12.695 0.000) 25.390 5.931 ( -0.719 -0.415 0.000) 0.831 6.268 ( -25.699 -14.837 0.000) 29.674 6.432 ( -4.095 -2.364 0.000) 4.729 6.717 ( -1.451 -0.837 0.000) 1.675 6.800 ( 1.718 0.992 0.000) 1.983 6.922 ( 7.448 4.300 0.000) 8.600 7.374 ( 0.179 0.103 0.000) 0.207 7.648 ( 38.126 22.012 0.000) 44.024 7.699 ( 18.034 10.412 0.000) 20.824 7.936 ( 2.186 1.262 0.000) 2.524 7.975 ( 0.357 0.206 0.000) 0.412 8.291 ( -16.446 -9.495 0.000) 18.990 8.590 ( -35.655 -20.586 0.000) 41.171 9.166 ( 5.818 3.359 0.000) 6.718 9.229 ( 12.513 7.224 0.000) 14.449 9.235 ( 3.098 1.789 0.000) 3.577 9.288 ( 5.484 3.166 0.000) 6.333 9.529 ( 2.562 1.479 0.000) 2.958 9.577 ( -4.486 -2.590 0.000) 5.181 9.597 ( 1.644 0.949 0.000) 1.898 9.637 ( 1.478 0.853 0.000) 1.706 9.748 ( 0.674 0.389 0.000) 0.778 9.780 ( -7.522 -4.343 0.000) 8.686 9.789 ( -1.719 -0.993 0.000) 1.985 10.087 ( -1.731 -0.999 0.000) 1.999 10.187 ( -9.163 -5.290 0.000) 10.580 10.301 ( -6.336 -3.658 0.000) 7.317 10.685 ( 0.541 0.312 0.000) 0.624 10.705 ( 6.309 3.643 0.000) 7.285 10.854 ( -2.146 -1.239 0.000) 2.478 10.888 ( -6.779 -3.914 0.000) 7.827 11.161 ( -1.454 -0.840 0.000) 1.679 11.233 ( -1.972 -1.138 0.000) 2.277 11.523 ( -0.943 -0.545 0.000) 1.089 11.547 ( -0.346 -0.200 0.000) 0.399 11.827 ( 1.840 1.062 0.000) 2.124 11.844 ( 0.977 0.564 0.000) 1.128 11.909 ( 0.697 0.403 0.000) 0.805 12.216 ( -2.211 -1.277 0.000) 2.553 12.499 ( 1.693 0.978 0.000) 1.955 12.833 ( 0.477 0.276 0.000) 0.551 12.910 ( -2.394 -1.382 0.000) 2.765 13.004 ( -3.079 -1.777 0.000) 3.555 13.230 ( -2.244 -1.296 0.000) 2.591 13.302 ( 1.292 0.746 0.000) 1.492 13.810 ( -0.241 -0.139 0.000) 0.279 13.844 ( 4.993 2.883 0.000) 5.765 13.865 ( 0.417 0.241 0.000) 0.482 13.881 ( 1.917 1.107 0.000) 2.214 14.086 ( -4.999 -2.886 0.000) 5.772 14.201 ( 7.972 4.603 0.000) 9.206 14.312 ( 2.351 1.357 0.000) 2.714 14.354 ( -0.133 -0.077 0.000) 0.153 14.457 ( -5.270 -3.043 0.000) 6.085 14.479 ( -8.766 -5.061 0.000) 10.122 14.662 ( 1.019 0.588 0.000) 1.176 15.305 ( 1.327 0.766 0.000) 1.532 15.685 ( -0.479 -0.277 0.000) 0.553 16.152 ( 2.519 1.454 0.000) 2.908 16.932 ( 19.657 11.349 0.000) 22.698 17.407 ( -19.248 -11.113 0.000) 22.226 17.700 ( 28.458 16.430 0.000) 32.860 18.314 ( -19.392 -11.196 0.000) 22.392 18.569 ( 0.576 0.333 0.000) 0.665 18.760 ( -4.245 -2.451 0.000) 4.902 19.211 ( 11.489 6.633 0.000) 13.266 19.379 ( 4.702 2.715 0.000) 5.430 19.469 ( -8.445 -4.876 0.000) 9.751 19.570 ( -5.142 -2.969 0.000) 5.937 ======================= Grid point 10 (6/36) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.356 ( 17.844 30.907 0.000) 35.688 1.482 ( 18.990 32.891 0.000) 37.979 2.595 ( 33.678 58.332 0.000) 67.356 2.961 ( 6.951 12.039 0.000) 13.901 2.972 ( 7.874 13.638 0.000) 15.747 3.072 ( 1.984 3.436 0.000) 3.968 3.673 ( 7.052 12.214 0.000) 14.103 3.828 ( 2.133 3.694 0.000) 4.266 4.030 ( 10.445 18.092 0.000) 20.891 4.204 ( -0.501 -0.867 0.000) 1.001 4.260 ( 4.985 8.635 0.000) 9.971 4.478 ( 5.952 10.310 0.000) 11.905 4.881 ( 16.911 29.291 0.000) 33.823 5.368 ( -3.566 -6.177 0.000) 7.133 5.381 ( -7.539 -13.057 0.000) 15.077 5.567 ( -16.688 -28.904 0.000) 33.376 5.595 ( -16.870 -29.220 0.000) 33.741 5.750 ( -2.943 -5.098 0.000) 5.887 5.795 ( 1.096 1.899 0.000) 2.192 5.927 ( 5.662 9.807 0.000) 11.324 6.204 ( 5.553 9.617 0.000) 11.105 6.398 ( -1.930 -3.342 0.000) 3.859 6.642 ( -3.911 -6.774 0.000) 7.822 7.014 ( -11.745 -20.343 0.000) 23.490 7.035 ( -11.128 -19.274 0.000) 22.256 7.302 ( -13.591 -23.541 0.000) 27.183 7.344 ( -4.773 -8.266 0.000) 9.545 7.376 ( -3.415 -5.915 0.000) 6.831 7.466 ( -5.717 -9.902 0.000) 11.434 7.559 ( -8.110 -14.048 0.000) 16.221 7.732 ( 1.571 2.720 0.000) 3.141 8.080 ( -4.142 -7.174 0.000) 8.284 8.585 ( 2.431 4.210 0.000) 4.861 8.766 ( 3.287 5.693 0.000) 6.574 8.864 ( 1.638 2.838 0.000) 3.277 9.021 ( 1.499 2.596 0.000) 2.997 9.052 ( 0.362 0.626 0.000) 0.723 9.110 ( 1.479 2.562 0.000) 2.959 9.168 ( 2.094 3.626 0.000) 4.187 9.399 ( 7.372 12.769 0.000) 14.744 9.467 ( 5.286 9.156 0.000) 10.572 9.872 ( -4.606 -7.978 0.000) 9.213 10.037 ( -5.050 -8.747 0.000) 10.100 10.088 ( -3.148 -5.452 0.000) 6.295 10.238 ( -1.343 -2.326 0.000) 2.686 10.262 ( -1.418 -2.456 0.000) 2.836 10.513 ( -0.628 -1.088 0.000) 1.256 10.723 ( -3.395 -5.881 0.000) 6.791 10.740 ( -3.074 -5.325 0.000) 6.148 10.885 ( -8.322 -14.414 0.000) 16.644 11.110 ( -1.714 -2.969 0.000) 3.428 11.163 ( -1.357 -2.350 0.000) 2.713 11.363 ( 3.125 5.413 0.000) 6.250 11.380 ( -0.874 -1.513 0.000) 1.747 11.442 ( -0.641 -1.111 0.000) 1.282 11.668 ( -3.676 -6.367 0.000) 7.352 11.755 ( 0.446 0.773 0.000) 0.892 11.840 ( -0.780 -1.351 0.000) 1.560 11.889 ( -0.509 -0.881 0.000) 1.018 12.249 ( 2.952 5.113 0.000) 5.904 12.444 ( -1.779 -3.081 0.000) 3.558 12.756 ( -0.357 -0.619 0.000) 0.714 13.086 ( -0.459 -0.795 0.000) 0.918 13.187 ( 1.180 2.044 0.000) 2.360 13.457 ( 4.881 8.455 0.000) 9.762 13.469 ( -5.569 -9.647 0.000) 11.139 13.483 ( 2.366 4.098 0.000) 4.732 13.636 ( -4.144 -7.178 0.000) 8.288 13.710 ( 3.139 5.436 0.000) 6.277 13.878 ( -2.111 -3.656 0.000) 4.222 14.049 ( -2.118 -3.669 0.000) 4.236 14.354 ( -1.452 -2.515 0.000) 2.904 14.390 ( -2.174 -3.766 0.000) 4.349 14.479 ( -2.724 -4.719 0.000) 5.449 14.755 ( -5.753 -9.964 0.000) 11.505 14.794 ( -2.805 -4.858 0.000) 5.610 14.968 ( -2.623 -4.542 0.000) 5.245 14.987 ( -1.576 -2.729 0.000) 3.152 15.585 ( 9.574 16.582 0.000) 19.147 15.805 ( 7.543 13.066 0.000) 15.087 15.908 ( 11.968 20.729 0.000) 23.936 15.986 ( 12.926 22.388 0.000) 25.851 18.396 ( -8.779 -15.206 0.000) 17.559 18.492 ( 2.746 4.755 0.000) 5.491 18.507 ( 3.318 5.747 0.000) 6.636 18.538 ( 2.826 4.895 0.000) 5.652 18.546 ( 3.864 6.693 0.000) 7.728 19.502 ( 2.773 4.802 0.000) 5.545 19.689 ( 1.625 2.815 0.000) 3.251 20.301 ( -13.372 -23.161 0.000) 26.744 ======================= Grid point 11 (7/36) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.034 ( 25.484 22.658 0.000) 34.100 2.151 ( 20.635 23.787 0.000) 31.490 3.113 ( 2.071 1.881 0.000) 2.798 3.297 ( 12.332 12.925 0.000) 17.864 3.327 ( 13.677 15.963 0.000) 21.021 3.739 ( 27.648 34.333 0.000) 44.082 3.900 ( 4.640 3.843 0.000) 6.025 4.025 ( 14.349 11.047 0.000) 18.108 4.230 ( 6.678 7.474 0.000) 10.023 4.273 ( 4.882 7.790 0.000) 9.193 4.475 ( 8.635 6.297 0.000) 10.687 4.648 ( -1.076 -1.330 0.000) 1.711 4.842 ( -24.824 -23.047 0.000) 33.873 4.954 ( -15.604 -26.682 0.000) 30.910 5.095 ( -2.813 -3.344 0.000) 4.370 5.135 ( -8.904 -11.774 0.000) 14.762 5.473 ( -12.891 0.861 0.000) 12.920 5.684 ( 10.527 2.117 0.000) 10.737 6.028 ( 18.083 17.874 0.000) 25.426 6.106 ( -12.223 -9.416 0.000) 15.429 6.181 ( -5.997 -6.506 0.000) 8.849 6.401 ( -5.717 -10.814 0.000) 12.233 6.418 ( -2.221 -2.471 0.000) 3.322 6.463 ( -9.697 -16.229 0.000) 18.905 6.795 ( -1.051 1.807 0.000) 2.091 6.810 ( -4.498 -8.024 0.000) 9.199 6.975 ( -12.548 -12.708 0.000) 17.859 7.192 ( -14.155 -1.507 0.000) 14.235 7.295 ( -8.644 -1.279 0.000) 8.739 7.525 ( 7.863 -7.403 0.000) 10.799 7.803 ( 3.993 1.074 0.000) 4.135 7.994 ( -3.583 2.041 0.000) 4.124 8.691 ( 4.056 2.089 0.000) 4.562 8.906 ( 4.576 4.283 0.000) 6.267 8.944 ( -5.077 6.818 0.000) 8.500 8.986 ( 3.507 3.500 0.000) 4.955 9.116 ( 3.748 3.267 0.000) 4.972 9.220 ( 5.992 3.136 0.000) 6.763 9.290 ( 8.054 0.039 0.000) 8.054 9.578 ( -0.985 8.211 0.000) 8.269 9.656 ( 3.705 1.278 0.000) 3.919 9.714 ( -1.550 -4.428 0.000) 4.692 9.849 ( -6.730 -5.663 0.000) 8.796 9.967 ( -7.100 -3.964 0.000) 8.132 10.061 ( -14.862 -1.576 0.000) 14.945 10.188 ( -1.713 -3.773 0.000) 4.144 10.500 ( -1.922 -3.975 0.000) 4.416 10.553 ( -0.640 -12.097 0.000) 12.114 10.620 ( -4.991 -4.565 0.000) 6.764 10.656 ( -1.598 -7.250 0.000) 7.424 11.016 ( -5.754 -1.752 0.000) 6.014 11.109 ( -2.821 -1.107 0.000) 3.031 11.315 ( -7.628 1.699 0.000) 7.815 11.344 ( -2.315 -0.417 0.000) 2.353 11.500 ( 5.171 -4.018 0.000) 6.549 11.590 ( 3.560 -5.944 0.000) 6.928 11.724 ( -5.898 0.693 0.000) 5.938 11.794 ( -0.436 -1.655 0.000) 1.712 11.876 ( 0.467 -1.498 0.000) 1.569 12.332 ( -2.362 -3.196 0.000) 3.974 12.381 ( 3.236 2.064 0.000) 3.838 12.768 ( 1.677 -0.223 0.000) 1.692 13.056 ( -2.703 -1.314 0.000) 3.005 13.207 ( -7.753 -8.196 0.000) 11.282 13.240 ( 1.367 2.049 0.000) 2.463 13.358 ( -5.257 -12.411 0.000) 13.478 13.650 ( 5.145 7.681 0.000) 9.245 13.694 ( 6.268 4.651 0.000) 7.805 13.836 ( 1.772 6.984 0.000) 7.206 13.856 ( 0.757 2.172 0.000) 2.300 14.016 ( 1.278 -0.870 0.000) 1.546 14.231 ( -6.565 -0.734 0.000) 6.606 14.345 ( -0.157 -5.588 0.000) 5.590 14.434 ( -1.781 0.343 0.000) 1.814 14.578 ( -1.907 -7.589 0.000) 7.824 14.669 ( -5.443 -4.622 0.000) 7.141 14.795 ( -8.546 -3.294 0.000) 9.159 15.028 ( 9.454 -9.624 0.000) 13.490 15.827 ( -3.534 17.090 0.000) 17.451 16.131 ( 13.748 12.971 0.000) 18.901 16.246 ( 3.971 21.798 0.000) 22.157 16.612 ( 29.840 14.200 0.000) 33.046 18.010 ( -13.544 -17.237 0.000) 21.921 18.569 ( -0.869 5.036 0.000) 5.111 18.588 ( -1.588 7.731 0.000) 7.892 18.725 ( 9.286 5.098 0.000) 10.593 18.751 ( 11.312 4.881 0.000) 12.320 19.543 ( -1.007 -4.263 0.000) 4.380 19.687 ( -5.897 -4.736 0.000) 7.563 19.788 ( -12.772 -14.023 0.000) 18.967 ======================= Grid point 12 (8/36) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.683 ( 15.070 14.509 0.000) 20.920 2.740 ( 29.865 16.284 0.000) 34.016 3.135 ( -1.066 -0.354 0.000) 1.124 3.681 ( 15.941 9.720 0.000) 18.671 3.768 ( 14.746 15.561 0.000) 21.438 3.976 ( -0.893 -0.653 0.000) 1.106 4.008 ( 1.987 2.093 0.000) 2.886 4.175 ( -16.749 -18.663 0.000) 25.077 4.197 ( -14.552 -18.520 0.000) 23.553 4.299 ( -2.795 -1.181 0.000) 3.034 4.401 ( 5.701 -0.940 0.000) 5.778 4.623 ( -3.175 -6.141 0.000) 6.913 4.716 ( 6.134 0.640 0.000) 6.167 4.884 ( -9.654 -4.137 0.000) 10.503 4.988 ( 5.531 0.020 0.000) 5.531 5.090 ( 29.307 33.909 0.000) 44.819 5.308 ( -0.391 1.890 0.000) 1.930 5.558 ( -17.963 -15.524 0.000) 23.742 5.716 ( -10.371 -15.807 0.000) 18.905 5.795 ( -3.097 -13.274 0.000) 13.630 5.896 ( -12.091 -17.902 0.000) 21.602 6.034 ( -13.465 -19.723 0.000) 23.881 6.463 ( -3.394 -1.735 0.000) 3.812 6.606 ( -10.566 -0.027 0.000) 10.566 6.724 ( -1.949 3.786 0.000) 4.258 6.824 ( -1.334 1.778 0.000) 2.223 6.929 ( 1.712 14.519 0.000) 14.620 7.271 ( 9.190 8.291 0.000) 12.377 7.435 ( 22.567 31.974 0.000) 39.136 7.571 ( 7.564 0.342 0.000) 7.572 7.880 ( 4.890 -2.783 0.000) 5.626 7.984 ( -2.283 6.008 0.000) 6.427 8.560 ( -17.074 -1.759 0.000) 17.164 8.979 ( -1.634 -1.215 0.000) 2.036 9.091 ( 3.015 3.913 0.000) 4.939 9.153 ( -1.369 1.985 0.000) 2.411 9.165 ( -4.023 2.756 0.000) 4.876 9.232 ( 3.712 3.999 0.000) 5.456 9.427 ( 10.006 1.287 0.000) 10.089 9.511 ( 2.816 -1.231 0.000) 3.073 9.635 ( -4.365 -0.792 0.000) 4.436 9.696 ( -5.848 -2.636 0.000) 6.415 9.758 ( 1.046 2.215 0.000) 2.449 9.812 ( -3.130 -1.889 0.000) 3.656 9.851 ( -6.131 -4.937 0.000) 7.872 10.090 ( -2.461 -6.191 0.000) 6.662 10.267 ( -8.889 -9.736 0.000) 13.183 10.445 ( -8.534 -0.583 0.000) 8.554 10.580 ( 5.672 -8.516 0.000) 10.232 10.670 ( 4.229 5.411 0.000) 6.867 10.882 ( -5.423 -2.131 0.000) 5.826 11.035 ( -5.866 1.541 0.000) 6.065 11.217 ( -4.435 1.643 0.000) 4.730 11.278 ( -4.123 -0.694 0.000) 4.181 11.515 ( 0.320 -0.115 0.000) 0.340 11.614 ( -5.188 0.595 0.000) 5.222 11.641 ( 9.603 -11.173 0.000) 14.733 11.787 ( 2.274 -3.516 0.000) 4.188 11.879 ( 1.748 -1.789 0.000) 2.501 12.226 ( -2.287 -4.697 0.000) 5.224 12.484 ( 2.567 3.808 0.000) 4.592 12.792 ( 2.059 -2.334 0.000) 3.113 12.948 ( -4.034 -3.242 0.000) 5.175 13.054 ( -4.603 -2.388 0.000) 5.185 13.166 ( -0.580 -10.975 0.000) 10.990 13.292 ( 1.667 0.888 0.000) 1.889 13.800 ( 3.818 4.740 0.000) 6.086 13.826 ( 3.203 4.167 0.000) 5.256 13.896 ( -0.823 4.322 0.000) 4.399 13.909 ( -1.341 5.046 0.000) 5.221 14.096 ( 5.627 1.886 0.000) 5.935 14.147 ( -2.006 -1.025 0.000) 2.253 14.277 ( 0.090 -2.662 0.000) 2.664 14.385 ( -2.055 0.737 0.000) 2.183 14.512 ( -5.519 -5.148 0.000) 7.547 14.544 ( 1.054 -6.240 0.000) 6.329 14.602 ( -6.290 -4.097 0.000) 7.506 15.095 ( 9.898 -12.068 0.000) 15.608 15.877 ( -8.807 16.057 0.000) 18.313 16.384 ( -6.760 24.702 0.000) 25.610 16.641 ( 21.555 6.640 0.000) 22.554 17.307 ( 31.062 12.530 0.000) 33.494 17.568 ( -15.020 -17.244 0.000) 22.868 18.485 ( -11.300 -7.311 0.000) 13.459 18.627 ( -2.693 7.081 0.000) 7.576 18.852 ( -2.903 2.548 0.000) 3.863 19.029 ( 13.811 3.515 0.000) 14.252 19.327 ( -0.518 -4.777 0.000) 4.805 19.504 ( -4.042 -7.602 0.000) 8.610 19.648 ( -5.598 -2.550 0.000) 6.151 ======================= Grid point 13 (9/36) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.945 ( -1.095 1.897 0.000) 2.190 3.075 ( -0.430 0.744 0.000) 0.859 3.414 ( 3.506 -6.073 0.000) 7.013 3.497 ( 2.688 -4.655 0.000) 5.375 3.895 ( 2.567 -4.446 0.000) 5.134 3.952 ( 0.138 -0.239 0.000) 0.277 4.040 ( 4.026 -6.973 0.000) 8.052 4.061 ( -1.387 2.402 0.000) 2.774 4.157 ( -0.018 0.032 0.000) 0.036 4.225 ( 0.954 -1.652 0.000) 1.908 4.389 ( -3.277 5.676 0.000) 6.554 4.403 ( -2.461 4.262 0.000) 4.922 4.681 ( 2.179 -3.775 0.000) 4.359 5.032 ( 2.994 -5.186 0.000) 5.989 5.126 ( 2.129 -3.688 0.000) 4.259 5.197 ( 4.599 -7.966 0.000) 9.198 5.297 ( 1.532 -2.653 0.000) 3.063 5.522 ( 1.819 -3.151 0.000) 3.638 5.553 ( 4.415 -7.648 0.000) 8.831 5.674 ( 2.256 -3.908 0.000) 4.512 5.804 ( 3.867 -6.697 0.000) 7.733 6.006 ( -4.919 8.520 0.000) 9.838 6.052 ( -7.074 12.253 0.000) 14.148 6.415 ( -0.352 0.610 0.000) 0.705 6.627 ( 2.408 -4.172 0.000) 4.817 6.956 ( -5.575 9.655 0.000) 11.149 7.007 ( -1.602 2.774 0.000) 3.203 7.369 ( 0.175 -0.303 0.000) 0.350 7.852 ( 5.375 -9.310 0.000) 10.750 7.975 ( -2.094 3.627 0.000) 4.188 7.984 ( -5.740 9.943 0.000) 11.481 8.223 ( -3.312 5.737 0.000) 6.624 8.279 ( -10.404 18.020 0.000) 20.808 8.329 ( -7.132 12.352 0.000) 14.263 9.147 ( 3.292 -5.703 0.000) 6.585 9.253 ( -0.104 0.180 0.000) 0.208 9.312 ( 0.520 -0.901 0.000) 1.040 9.330 ( -0.081 0.140 0.000) 0.161 9.475 ( 1.251 -2.166 0.000) 2.501 9.588 ( -0.137 0.238 0.000) 0.274 9.592 ( -0.088 0.153 0.000) 0.176 9.612 ( 2.917 -5.053 0.000) 5.834 9.679 ( 0.842 -1.458 0.000) 1.684 9.778 ( -0.068 0.117 0.000) 0.135 9.812 ( -2.076 3.596 0.000) 4.152 10.033 ( 3.164 -5.480 0.000) 6.328 10.087 ( 0.769 -1.333 0.000) 1.539 10.343 ( -3.685 6.382 0.000) 7.369 10.588 ( 5.488 -9.505 0.000) 10.976 10.814 ( -2.244 3.887 0.000) 4.488 10.814 ( -0.310 0.536 0.000) 0.620 10.937 ( -3.806 6.592 0.000) 7.612 11.184 ( -1.852 3.207 0.000) 3.703 11.230 ( -0.301 0.521 0.000) 0.601 11.518 ( -0.241 0.418 0.000) 0.483 11.568 ( -0.917 1.589 0.000) 1.835 11.674 ( 8.300 -14.376 0.000) 16.600 11.792 ( 2.520 -4.364 0.000) 5.040 11.890 ( 1.456 -2.522 0.000) 2.912 12.177 ( 1.384 -2.397 0.000) 2.768 12.530 ( -1.331 2.306 0.000) 2.663 12.795 ( 2.047 -3.546 0.000) 4.094 12.900 ( -0.404 0.699 0.000) 0.807 12.984 ( 0.191 -0.330 0.000) 0.381 13.105 ( 4.922 -8.526 0.000) 9.845 13.315 ( 0.459 -0.795 0.000) 0.918 13.859 ( -1.899 3.290 0.000) 3.799 13.886 ( -1.233 2.136 0.000) 2.467 13.918 ( -1.763 3.054 0.000) 3.527 13.930 ( -2.057 3.563 0.000) 4.114 14.046 ( 0.119 -0.207 0.000) 0.239 14.266 ( 0.284 -0.492 0.000) 0.568 14.318 ( 0.964 -1.670 0.000) 1.928 14.359 ( 0.369 -0.638 0.000) 0.737 14.396 ( 0.653 -1.132 0.000) 1.307 14.414 ( -0.502 0.870 0.000) 1.005 14.575 ( 3.400 -5.888 0.000) 6.799 15.122 ( 8.000 -13.857 0.000) 16.000 15.877 ( -9.468 16.399 0.000) 18.936 16.450 ( -12.920 22.379 0.000) 25.841 17.079 ( 3.447 -5.970 0.000) 6.893 17.134 ( 3.331 -5.770 0.000) 6.663 17.969 ( 2.899 -5.022 0.000) 5.799 17.998 ( 2.544 -4.406 0.000) 5.087 18.639 ( -3.671 6.358 0.000) 7.342 18.817 ( -4.270 7.395 0.000) 8.539 19.275 ( 2.198 -3.808 0.000) 4.397 19.329 ( 2.479 -4.294 0.000) 4.958 19.413 ( 0.827 -1.432 0.000) 1.654 19.521 ( 0.490 -0.848 0.000) 0.980 ======================= Grid point 21 (10/36) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.530 ( 14.281 24.735 0.000) 28.562 2.619 ( 11.386 19.721 0.000) 22.772 3.140 ( 0.255 0.442 0.000) 0.510 3.580 ( 8.019 13.889 0.000) 16.038 3.714 ( 11.439 19.814 0.000) 22.879 3.984 ( -0.358 -0.620 0.000) 0.716 3.992 ( 2.347 4.065 0.000) 4.694 4.212 ( -7.901 -13.684 0.000) 15.801 4.219 ( -10.058 -17.421 0.000) 20.116 4.313 ( -1.403 -2.430 0.000) 2.806 4.357 ( -4.744 -8.216 0.000) 9.487 4.609 ( -4.076 -7.059 0.000) 8.151 4.641 ( 2.304 3.991 0.000) 4.609 4.934 ( 15.859 27.469 0.000) 31.719 4.935 ( -2.818 -4.881 0.000) 5.636 5.055 ( 6.344 10.988 0.000) 12.688 5.384 ( -5.945 -10.296 0.000) 11.889 5.594 ( -0.844 -1.461 0.000) 1.687 5.660 ( -14.198 -24.592 0.000) 28.396 5.827 ( -16.018 -27.744 0.000) 32.036 5.896 ( -9.608 -16.642 0.000) 19.217 6.031 ( -11.920 -20.645 0.000) 23.839 6.480 ( -0.833 -1.443 0.000) 1.667 6.690 ( -5.905 -10.227 0.000) 11.810 6.739 ( 8.904 15.422 0.000) 17.808 6.818 ( 13.778 23.864 0.000) 27.556 7.222 ( 3.156 5.466 0.000) 6.312 7.259 ( -1.606 -2.782 0.000) 3.213 7.331 ( -4.329 -7.498 0.000) 8.658 7.406 ( 21.416 37.094 0.000) 42.832 7.813 ( 1.158 2.006 0.000) 2.316 8.069 ( 2.134 3.696 0.000) 4.268 8.718 ( -0.103 -0.178 0.000) 0.206 8.960 ( -0.981 -1.698 0.000) 1.961 9.048 ( 3.693 6.396 0.000) 7.386 9.125 ( 3.290 5.699 0.000) 6.580 9.187 ( 2.957 5.122 0.000) 5.914 9.304 ( 4.069 7.047 0.000) 8.137 9.375 ( 2.967 5.140 0.000) 5.935 9.489 ( -4.943 -8.562 0.000) 9.886 9.712 ( -3.239 -5.609 0.000) 6.477 9.747 ( 0.549 0.951 0.000) 1.098 9.756 ( 1.226 2.123 0.000) 2.452 9.841 ( -3.452 -5.980 0.000) 6.905 9.950 ( -6.511 -11.278 0.000) 13.022 10.020 ( -6.128 -10.615 0.000) 12.257 10.335 ( -4.686 -8.116 0.000) 9.371 10.370 ( -3.612 -6.257 0.000) 7.224 10.541 ( -1.432 -2.481 0.000) 2.864 10.654 ( 3.782 6.551 0.000) 7.564 10.958 ( -2.750 -4.763 0.000) 5.500 11.084 ( -0.163 -0.282 0.000) 0.325 11.307 ( -1.893 -3.279 0.000) 3.786 11.354 ( -0.575 -0.996 0.000) 1.150 11.387 ( -2.620 -4.539 0.000) 5.241 11.520 ( 0.492 0.852 0.000) 0.984 11.702 ( -1.932 -3.347 0.000) 3.865 11.729 ( -1.952 -3.380 0.000) 3.903 11.835 ( -1.192 -2.064 0.000) 2.383 12.215 ( -3.304 -5.723 0.000) 6.608 12.483 ( 3.407 5.901 0.000) 6.814 12.753 ( -0.680 -1.179 0.000) 1.361 12.972 ( -3.205 -5.551 0.000) 6.410 13.099 ( -6.263 -10.848 0.000) 12.526 13.099 ( -1.346 -2.331 0.000) 2.691 13.268 ( -0.397 -0.687 0.000) 0.794 13.793 ( 2.897 5.018 0.000) 5.794 13.815 ( 3.945 6.832 0.000) 7.889 13.940 ( 3.062 5.304 0.000) 6.125 13.958 ( 2.332 4.039 0.000) 4.664 14.037 ( 1.632 2.827 0.000) 3.264 14.164 ( -2.192 -3.797 0.000) 4.384 14.259 ( -1.449 -2.510 0.000) 2.898 14.421 ( -1.519 -2.632 0.000) 3.039 14.456 ( -1.821 -3.154 0.000) 3.641 14.562 ( -3.388 -5.868 0.000) 6.776 14.699 ( -3.913 -6.778 0.000) 7.827 14.869 ( -2.089 -3.619 0.000) 4.179 16.219 ( 7.566 13.105 0.000) 15.132 16.283 ( 6.441 11.157 0.000) 12.883 16.813 ( 11.625 20.135 0.000) 23.249 16.888 ( 11.576 20.051 0.000) 23.153 17.609 ( -11.858 -20.539 0.000) 23.717 18.558 ( -5.785 -10.019 0.000) 11.569 18.786 ( 3.986 6.903 0.000) 7.971 18.818 ( 4.028 6.977 0.000) 8.057 18.891 ( 5.212 9.027 0.000) 10.424 19.307 ( -6.545 -11.336 0.000) 13.090 19.498 ( -4.132 -7.156 0.000) 8.263 19.688 ( -2.771 -4.799 0.000) 5.542 ======================= Grid point 22 (11/36) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.937 ( 6.294 9.040 0.000) 11.015 3.051 ( 16.990 11.255 0.000) 20.380 3.131 ( 2.078 2.371 0.000) 3.153 3.650 ( -19.301 -19.766 0.000) 27.626 3.789 ( -2.369 -13.833 0.000) 14.034 3.863 ( 8.588 2.667 0.000) 8.993 3.950 ( -0.722 -1.316 0.000) 1.501 4.078 ( 1.252 1.082 0.000) 1.654 4.125 ( 5.113 7.406 0.000) 9.000 4.288 ( -1.400 2.578 0.000) 2.933 4.375 ( 1.440 4.813 0.000) 5.024 4.549 ( 2.249 -2.849 0.000) 3.630 4.720 ( -15.677 -5.364 0.000) 16.569 4.839 ( 11.366 5.301 0.000) 12.541 4.922 ( 4.904 -6.155 0.000) 7.870 5.222 ( -9.194 -15.336 0.000) 17.881 5.304 ( -3.902 -9.264 0.000) 10.052 5.322 ( -0.998 -7.419 0.000) 7.486 5.555 ( -3.218 -8.037 0.000) 8.658 5.602 ( -1.432 -10.455 0.000) 10.552 5.641 ( -5.134 -15.408 0.000) 16.241 5.923 ( 24.556 38.263 0.000) 45.465 6.441 ( -1.074 0.670 0.000) 1.266 6.547 ( -3.257 -3.685 0.000) 4.918 6.691 ( -30.148 -1.311 0.000) 30.177 7.016 ( 5.232 9.464 0.000) 10.814 7.136 ( -2.508 -0.928 0.000) 2.674 7.270 ( 4.364 -9.692 0.000) 10.629 7.611 ( 11.527 2.180 0.000) 11.731 7.985 ( 11.324 18.738 0.000) 21.894 8.132 ( 0.384 8.273 0.000) 8.282 8.286 ( 22.806 42.513 0.000) 48.244 8.541 ( -20.656 -0.518 0.000) 20.662 8.940 ( 6.857 -9.319 0.000) 11.570 9.044 ( -30.751 1.331 0.000) 30.780 9.231 ( 4.554 4.910 0.000) 6.697 9.283 ( 3.357 4.822 0.000) 5.875 9.300 ( 2.845 2.505 0.000) 3.791 9.388 ( 1.264 -3.818 0.000) 4.021 9.530 ( 4.948 -2.242 0.000) 5.432 9.598 ( -4.110 -3.643 0.000) 5.492 9.632 ( -0.371 -2.908 0.000) 2.932 9.673 ( -6.413 -3.681 0.000) 7.395 9.795 ( -1.527 -0.785 0.000) 1.717 9.836 ( 0.564 -3.693 0.000) 3.736 9.875 ( 4.515 -9.201 0.000) 10.249 10.128 ( -7.402 -3.123 0.000) 8.033 10.325 ( 7.068 -13.410 0.000) 15.158 10.504 ( -4.628 5.486 0.000) 7.177 10.832 ( -3.069 -4.349 0.000) 5.323 10.860 ( 5.525 11.671 0.000) 12.913 11.082 ( -3.262 2.943 0.000) 4.393 11.239 ( -1.784 -2.529 0.000) 3.095 11.288 ( -4.178 2.561 0.000) 4.901 11.349 ( 5.232 -11.883 0.000) 12.984 11.548 ( -0.199 2.308 0.000) 2.316 11.636 ( -2.787 0.956 0.000) 2.946 11.674 ( 1.924 -6.288 0.000) 6.576 11.807 ( 2.287 -4.971 0.000) 5.473 12.126 ( -0.252 -4.289 0.000) 4.297 12.592 ( 0.406 6.302 0.000) 6.315 12.724 ( 0.642 -3.454 0.000) 3.514 12.919 ( 0.150 -3.124 0.000) 3.127 12.931 ( 0.506 -4.866 0.000) 4.893 13.030 ( -4.528 -1.216 0.000) 4.689 13.238 ( 2.561 -6.599 0.000) 7.079 13.889 ( 1.878 4.177 0.000) 4.580 13.941 ( 2.962 5.537 0.000) 6.280 13.971 ( -3.226 2.116 0.000) 3.858 14.011 ( -1.346 3.771 0.000) 4.004 14.091 ( -2.961 1.687 0.000) 3.408 14.185 ( 6.697 2.303 0.000) 7.082 14.239 ( 3.318 -2.163 0.000) 3.961 14.340 ( -1.537 -5.469 0.000) 5.681 14.414 ( -5.293 -6.359 0.000) 8.274 14.450 ( 1.121 1.492 0.000) 1.866 14.556 ( -5.983 -0.292 0.000) 5.990 14.848 ( 6.132 -10.494 0.000) 12.154 16.277 ( -11.646 20.878 0.000) 23.907 16.706 ( 23.695 2.287 0.000) 23.805 16.973 ( -12.816 28.014 0.000) 30.806 17.169 ( -12.792 -20.090 0.000) 23.816 17.511 ( 32.009 6.650 0.000) 32.692 18.136 ( -17.906 -23.559 0.000) 29.591 18.823 ( -5.909 11.189 0.000) 12.653 19.010 ( -3.753 10.930 0.000) 11.556 19.070 ( 13.297 0.999 0.000) 13.335 19.293 ( 8.274 -0.516 0.000) 8.290 19.318 ( -5.364 -9.852 0.000) 11.218 19.541 ( -5.510 -7.255 0.000) 9.110 ======================= Grid point 31 (12/36) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.060 ( -1.699 -2.943 0.000) 3.398 3.060 ( 1.699 2.943 0.000) 3.398 3.309 ( 0.000 0.000 0.000) 0.000 3.480 ( -4.487 -7.773 0.000) 8.975 3.480 ( 4.487 7.773 0.000) 8.975 3.909 ( 0.000 0.000 0.000) 0.000 3.935 ( -0.000 -0.000 0.000) 0.000 4.106 ( -1.482 -2.568 0.000) 2.965 4.106 ( 1.482 2.568 0.000) 2.965 4.457 ( -3.027 -5.242 0.000) 6.053 4.457 ( 3.027 5.242 0.000) 6.053 4.530 ( 0.000 0.000 0.000) 0.000 4.698 ( -4.936 -8.550 0.000) 9.873 4.698 ( 4.936 8.550 0.000) 9.873 5.011 ( -2.451 -4.245 0.000) 4.902 5.011 ( 2.451 4.245 0.000) 4.902 5.085 ( -0.000 -0.000 0.000) 0.000 5.374 ( 0.000 0.000 0.000) 0.000 5.407 ( -1.158 -2.005 0.000) 2.316 5.407 ( 1.158 2.005 0.000) 2.316 5.539 ( -0.000 -0.000 0.000) 0.000 6.477 ( -1.424 -2.467 0.000) 2.849 6.477 ( 1.424 2.467 0.000) 2.849 6.571 ( -0.000 -0.000 0.000) 0.000 6.750 ( -9.949 -17.233 0.000) 19.898 6.750 ( 9.949 17.233 0.000) 19.898 7.167 ( -2.228 -3.859 0.000) 4.456 7.167 ( 2.228 3.859 0.000) 4.455 7.634 ( -0.000 -0.000 0.000) 0.000 8.157 ( -0.000 -0.000 0.000) 0.000 8.504 ( -5.945 -10.297 0.000) 11.890 8.504 ( 5.945 10.297 0.000) 11.890 8.640 ( 0.000 0.000 0.000) 0.000 8.986 ( 0.000 0.000 0.000) 0.000 9.199 ( -9.651 -16.716 0.000) 19.302 9.199 ( 9.651 16.716 0.000) 19.302 9.324 ( 0.000 0.000 0.000) 0.000 9.336 ( -0.963 -1.668 0.000) 1.927 9.336 ( 0.963 1.668 0.000) 1.927 9.368 ( -0.000 -0.000 0.000) 0.000 9.507 ( -0.286 -0.495 0.000) 0.571 9.507 ( 0.286 0.495 0.000) 0.571 9.599 ( -0.000 -0.000 0.000) 0.000 9.794 ( -0.002 -0.003 0.000) 0.004 9.794 ( 0.002 0.003 0.000) 0.004 9.856 ( 0.000 0.000 0.000) 0.000 10.126 ( -2.038 -3.531 0.000) 4.077 10.126 ( 2.038 3.531 0.000) 4.077 10.669 ( -4.777 -8.273 0.000) 9.553 10.669 ( 4.777 8.273 0.000) 9.553 11.088 ( -0.000 -0.000 0.000) 0.000 11.122 ( -0.411 -0.712 0.000) 0.822 11.122 ( 0.411 0.712 0.000) 0.822 11.218 ( -0.000 -0.000 0.000) 0.000 11.340 ( -0.000 -0.000 0.000) 0.000 11.577 ( -0.008 -0.014 0.000) 0.017 11.577 ( 0.008 0.014 0.000) 0.017 11.699 ( -2.251 -3.899 0.000) 4.503 11.699 ( 2.251 3.899 0.000) 4.503 12.075 ( -0.000 -0.000 0.000) 0.000 12.682 ( -0.000 -0.000 0.000) 0.000 12.738 ( -3.870 -6.703 0.000) 7.740 12.738 ( 3.870 6.703 0.000) 7.740 13.005 ( 0.000 0.000 0.000) 0.000 13.059 ( -4.014 -6.952 0.000) 8.028 13.059 ( 4.014 6.952 0.000) 8.028 13.959 ( -1.230 -2.130 0.000) 2.460 13.959 ( 1.230 2.130 0.000) 2.460 14.038 ( -1.091 -1.890 0.000) 2.183 14.038 ( 1.091 1.890 0.000) 2.183 14.173 ( 0.000 0.000 0.000) 0.000 14.206 ( -2.043 -3.539 0.000) 4.087 14.206 ( 2.043 3.539 0.000) 4.087 14.239 ( 0.000 0.000 0.000) 0.000 14.313 ( 0.000 0.000 0.000) 0.000 14.534 ( -1.707 -2.957 0.000) 3.414 14.534 ( 1.707 2.957 0.000) 3.414 14.710 ( -0.000 -0.000 0.000) 0.000 16.703 ( -6.095 -10.557 0.000) 12.190 16.703 ( 6.095 10.557 0.000) 12.190 16.768 ( 0.000 0.000 0.000) 0.000 17.515 ( -0.000 -0.000 0.000) 0.000 17.612 ( -8.003 -13.862 0.000) 16.006 17.612 ( 8.003 13.862 0.000) 16.006 19.057 ( -3.463 -5.999 0.000) 6.927 19.057 ( 3.463 5.999 0.000) 6.927 19.113 ( 0.000 0.000 0.000) 0.000 19.237 ( -3.934 -6.814 0.000) 7.868 19.237 ( 3.934 6.814 0.000) 7.868 19.423 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 91 (13/36) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.862 ( -0.000 0.000 40.704) 40.704 0.862 ( 0.000 0.000 40.704) 40.704 1.614 ( 0.000 0.000 76.945) 76.945 2.325 ( 0.000 -0.000 -27.342) 27.342 2.325 ( 0.000 -0.000 -27.342) 27.342 3.132 ( 0.000 0.000 11.441) 11.441 3.583 ( 0.000 -0.000 13.970) 13.970 3.583 ( 0.000 -0.000 13.970) 13.970 3.663 ( 0.000 0.000 -8.818) 8.818 4.007 ( 0.000 0.000 -5.212) 5.212 4.007 ( 0.000 0.000 -5.212) 5.212 4.264 ( 0.000 -0.000 -8.688) 8.688 4.406 ( 0.000 0.000 -1.438) 1.438 4.613 ( 0.000 0.000 -52.459) 52.459 5.700 ( 0.000 0.000 2.674) 2.674 5.700 ( 0.000 0.000 2.674) 2.674 5.814 ( 0.000 0.000 -1.837) 1.837 5.814 ( 0.000 -0.000 -1.837) 1.837 6.672 ( 0.000 0.000 34.119) 34.119 6.698 ( 0.000 0.000 2.643) 2.643 6.698 ( 0.000 -0.000 2.643) 2.643 6.747 ( -0.000 0.000 0.560) 0.560 6.747 ( -0.000 -0.000 0.560) 0.560 6.815 ( 0.000 0.000 8.170) 8.170 7.131 ( -0.000 0.000 4.134) 4.134 7.487 ( 0.000 0.000 -21.448) 21.448 7.810 ( 0.000 0.000 -7.088) 7.088 7.810 ( 0.000 0.000 -7.088) 7.088 7.819 ( -0.000 0.000 -7.222) 7.222 7.819 ( 0.000 -0.000 -7.222) 7.222 8.112 ( 0.000 0.000 -7.270) 7.270 8.231 ( 0.000 0.000 -18.197) 18.197 8.699 ( 0.000 0.000 6.106) 6.106 8.699 ( -0.000 0.000 6.106) 6.106 8.774 ( 0.000 0.000 4.591) 4.591 8.774 ( 0.000 0.000 4.591) 4.591 9.032 ( 0.000 -0.000 3.040) 3.040 9.032 ( 0.000 -0.000 3.040) 3.040 9.094 ( -0.000 0.000 -0.773) 0.773 9.094 ( 0.000 0.000 -0.773) 0.773 9.308 ( 0.000 0.000 26.852) 26.852 9.582 ( 0.000 0.000 23.488) 23.488 10.144 ( 0.000 -0.000 -3.108) 3.108 10.281 ( 0.000 0.000 -13.898) 13.898 10.304 ( 0.000 -0.000 1.572) 1.572 10.304 ( 0.000 0.000 1.572) 1.572 10.364 ( 0.000 -0.000 -0.315) 0.315 10.364 ( 0.000 0.000 -0.315) 0.315 10.875 ( -0.000 0.000 1.093) 1.093 10.875 ( 0.000 -0.000 1.093) 1.093 11.066 ( 0.000 0.000 4.874) 4.874 11.092 ( 0.000 0.000 -7.478) 7.478 11.092 ( 0.000 0.000 -7.478) 7.478 11.420 ( 0.000 0.000 -0.589) 0.589 11.428 ( 0.000 -0.000 -0.634) 0.634 11.664 ( 0.000 0.000 -19.664) 19.664 11.747 ( 0.000 0.000 2.608) 2.608 11.747 ( 0.000 0.000 2.608) 2.608 11.839 ( 0.000 -0.000 -1.808) 1.808 11.839 ( 0.000 -0.000 -1.808) 1.808 12.967 ( 0.000 0.000 10.056) 10.056 13.179 ( 0.000 0.000 -0.436) 0.436 13.275 ( 0.000 0.000 8.902) 8.902 13.275 ( 0.000 0.000 8.902) 8.902 13.367 ( -0.000 -0.000 5.944) 5.944 13.367 ( 0.000 0.000 5.944) 5.944 13.779 ( 0.000 0.000 -6.594) 6.594 13.779 ( 0.000 -0.000 -6.594) 6.594 13.843 ( -0.000 0.000 -10.502) 10.502 13.843 ( 0.000 0.000 -10.502) 10.502 14.670 ( -0.000 0.000 5.095) 5.095 14.670 ( 0.000 -0.000 5.095) 5.095 14.843 ( 0.000 0.000 -2.373) 2.373 14.843 ( 0.000 0.000 -2.373) 2.373 14.850 ( -0.000 -0.000 2.736) 2.736 14.884 ( 0.000 0.000 1.221) 1.221 14.978 ( 0.000 -0.000 -2.162) 2.162 15.026 ( -0.000 0.000 -4.328) 4.328 15.177 ( 0.000 0.000 1.681) 1.681 15.177 ( 0.000 0.000 1.681) 1.681 15.231 ( -0.000 -0.000 -0.543) 0.543 15.231 ( 0.000 0.000 -0.543) 0.543 18.379 ( 0.000 0.000 0.306) 0.306 18.379 ( 0.000 0.000 0.306) 0.306 18.392 ( 0.000 0.000 -0.189) 0.189 18.392 ( -0.000 0.000 -0.189) 0.189 18.883 ( 0.000 0.000 6.871) 6.871 19.229 ( 0.000 0.000 -6.425) 6.425 20.888 ( -0.000 0.000 3.181) 3.181 21.039 ( -0.000 -0.000 -2.650) 2.650 ======================= Grid point 92 (14/36) ======================= q-point: ( 0.11 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.174 ( 22.379 12.921 29.732) 39.393 1.230 ( 25.294 14.603 28.043) 40.490 2.198 ( 40.833 23.575 54.447) 72.024 2.454 ( 10.399 6.004 -25.576) 28.255 2.469 ( 11.076 6.395 -25.044) 28.121 3.153 ( 1.712 0.989 11.233) 11.405 3.682 ( 8.147 4.704 13.188) 16.200 3.683 ( 1.708 0.986 -8.986) 9.200 3.810 ( 15.865 9.160 10.260) 20.997 4.084 ( 6.275 3.623 -4.862) 8.726 4.228 ( 8.899 5.138 -2.687) 10.621 4.355 ( 7.260 4.191 -0.469) 8.396 4.419 ( 11.376 6.568 1.120) 13.183 4.781 ( 14.894 8.599 -52.459) 55.207 5.554 ( -10.727 -6.193 2.324) 12.603 5.600 ( -7.177 -4.143 1.614) 8.443 5.730 ( -8.118 -4.687 -4.339) 10.329 5.751 ( -9.249 -5.340 -7.203) 12.882 6.268 ( -20.569 -11.875 12.391) 26.788 6.299 ( -15.099 -8.717 16.196) 23.796 6.646 ( -2.173 -1.255 25.978) 26.099 6.695 ( -16.751 -9.671 6.896) 20.535 6.762 ( -6.484 -3.744 7.167) 10.365 7.009 ( 5.907 3.411 -10.830) 12.799 7.021 ( 6.900 3.984 -3.423) 8.672 7.317 ( -11.889 -6.864 -14.524) 19.985 7.569 ( -16.838 -9.721 -5.555) 20.220 7.577 ( -16.405 -9.472 -4.796) 19.541 7.692 ( -11.937 -6.892 -3.381) 14.192 7.734 ( -8.609 -4.971 -5.245) 11.240 7.845 ( -3.904 -2.254 8.865) 9.946 8.165 ( -6.870 -3.967 -10.401) 13.081 8.663 ( 2.303 1.329 5.605) 6.204 8.682 ( -1.780 -1.028 10.293) 10.496 8.850 ( 4.090 2.361 2.062) 5.154 8.954 ( 6.681 3.857 -3.422) 8.439 9.065 ( 2.985 1.724 2.008) 3.989 9.116 ( 1.356 0.783 3.855) 4.161 9.142 ( 4.456 2.573 -1.164) 5.275 9.374 ( 4.991 2.881 22.598) 23.321 9.658 ( 4.522 2.611 24.349) 24.903 9.720 ( 20.053 11.577 -29.559) 37.549 10.139 ( -3.676 -2.123 -3.089) 5.250 10.210 ( -9.459 -5.461 1.110) 10.979 10.226 ( -0.349 -0.201 -7.178) 7.189 10.258 ( -4.519 -2.609 1.123) 5.338 10.371 ( -0.558 -0.322 -8.494) 8.518 10.511 ( 16.086 9.287 -17.240) 25.342 10.830 ( -2.873 -1.659 1.544) 3.659 10.846 ( -1.912 -1.104 1.425) 2.628 11.064 ( -1.944 -1.123 -6.376) 6.760 11.074 ( -1.198 -0.692 -7.514) 7.641 11.210 ( 7.487 4.323 0.956) 8.698 11.402 ( -1.885 -1.088 -0.761) 2.306 11.438 ( 0.872 0.504 -0.956) 1.389 11.491 ( -9.213 -5.319 -9.115) 14.010 11.757 ( 0.015 0.009 1.976) 1.976 11.799 ( -2.141 -1.236 -1.139) 2.722 11.805 ( 0.436 0.252 -4.480) 4.509 11.857 ( 2.736 1.580 -3.220) 4.511 12.883 ( -5.231 -3.020 8.821) 10.691 13.109 ( -3.300 -1.905 -0.654) 3.867 13.248 ( -1.667 -0.963 7.680) 7.917 13.358 ( 4.442 2.564 5.816) 7.754 13.393 ( -6.036 -3.485 11.132) 13.133 13.454 ( 5.603 3.235 4.616) 7.947 13.644 ( -8.013 -4.626 -4.062) 10.105 13.655 ( -5.792 -3.344 3.190) 7.410 13.817 ( -4.887 -2.821 -8.460) 10.170 13.849 ( 0.433 0.250 -1.625) 1.700 14.116 ( -13.325 -7.693 6.672) 16.771 14.410 ( -13.636 -7.872 -2.716) 15.977 14.532 ( -7.497 -4.328 2.001) 8.885 14.576 ( -9.492 -5.480 0.107) 10.961 14.891 ( -4.043 -2.334 1.331) 4.855 14.969 ( -2.635 -1.521 -1.120) 3.242 15.025 ( -9.132 -5.272 2.749) 10.897 15.091 ( -1.202 -0.694 3.209) 3.497 15.370 ( 13.424 7.751 3.464) 15.883 15.400 ( 18.535 10.701 -0.278) 21.404 15.518 ( 17.575 10.147 -7.777) 21.733 15.585 ( 23.142 13.361 -3.342) 26.931 18.416 ( 2.368 1.367 0.278) 2.749 18.419 ( 2.941 1.698 0.189) 3.401 18.442 ( 4.661 2.691 -0.087) 5.383 18.445 ( 4.542 2.622 -0.158) 5.247 18.971 ( 1.398 0.807 11.883) 11.992 19.333 ( 7.196 4.154 -5.854) 10.164 20.229 ( -35.854 -20.700 32.037) 52.349 20.654 ( -18.197 -10.506 -0.394) 21.016 ======================= Grid point 93 (15/36) ======================= q-point: ( 0.22 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.806 ( 28.503 16.456 19.001) 38.003 1.901 ( 28.356 16.372 18.023) 37.375 2.799 ( 17.567 10.142 -21.342) 29.444 2.822 ( 17.574 10.146 -19.715) 28.293 3.209 ( 2.856 1.649 10.878) 11.367 3.276 ( 43.767 25.269 28.968) 58.251 3.744 ( 3.286 1.897 -9.510) 10.239 3.964 ( 14.734 8.507 11.188) 20.362 4.114 ( 6.713 3.876 -1.762) 7.950 4.260 ( 1.252 0.723 5.320) 5.513 4.300 ( 11.289 6.518 -3.632) 13.532 4.636 ( 13.880 8.014 5.639) 16.991 5.041 ( 23.660 13.660 -1.186) 27.345 5.241 ( -13.747 -7.937 -1.260) 15.924 5.262 ( -25.758 -14.871 -2.244) 29.827 5.272 ( 5.446 3.144 -19.362) 20.358 5.438 ( -0.552 -0.319 -3.235) 3.297 5.476 ( 6.583 3.801 -18.991) 20.456 5.788 ( -18.058 -10.426 15.130) 25.762 6.113 ( -3.138 -1.812 14.193) 14.648 6.329 ( -13.653 -7.883 -2.244) 15.924 6.519 ( -12.705 -7.335 4.707) 15.407 6.654 ( -3.970 -2.292 -0.072) 4.585 6.791 ( -15.389 -8.885 4.653) 18.368 7.000 ( -13.961 -8.061 -0.970) 16.150 7.069 ( -17.738 -10.241 -3.289) 20.745 7.081 ( -20.163 -11.641 -5.841) 24.004 7.245 ( -3.430 -1.980 -17.056) 17.510 7.355 ( -10.938 -6.315 1.266) 12.693 7.463 ( -9.090 -5.248 -4.569) 11.448 7.815 ( 0.540 0.312 4.575) 4.617 7.986 ( -6.130 -3.539 -3.981) 8.121 8.734 ( 5.900 3.406 10.001) 12.101 8.822 ( 7.672 4.430 2.446) 9.191 8.952 ( 3.744 2.162 5.404) 6.921 9.085 ( -1.753 -1.012 9.672) 9.881 9.096 ( 5.716 3.300 -3.691) 7.562 9.190 ( 5.575 3.219 10.282) 12.131 9.306 ( 7.729 4.462 -4.772) 10.120 9.524 ( 6.525 3.767 10.441) 12.876 9.730 ( 0.540 0.312 21.556) 21.566 9.854 ( -3.113 -1.797 -7.504) 8.321 9.965 ( -10.614 -6.128 -3.887) 12.857 9.991 ( -6.653 -3.841 3.723) 8.537 10.131 ( -5.709 -3.296 1.506) 6.762 10.198 ( -2.786 -1.608 -3.243) 4.568 10.365 ( 0.854 0.493 -15.101) 15.133 10.693 ( -2.508 -1.448 -4.670) 5.495 10.719 ( -6.690 -3.862 0.619) 7.750 10.806 ( -3.609 -2.083 -2.889) 5.070 11.007 ( -2.762 -1.595 -4.424) 5.453 11.048 ( -1.915 -1.106 -12.168) 12.367 11.267 ( -2.456 -1.418 -3.128) 4.222 11.271 ( -4.713 -2.721 -13.029) 14.119 11.437 ( 2.638 1.523 -4.328) 5.293 11.516 ( 4.198 2.424 -2.117) 5.289 11.707 ( -1.335 -0.771 1.736) 2.321 11.788 ( -0.777 -0.448 -3.296) 3.415 11.804 ( 0.769 0.444 0.899) 1.264 11.949 ( 4.185 2.416 -6.932) 8.450 12.767 ( -4.159 -2.401 7.344) 8.775 13.033 ( -3.249 -1.876 -4.044) 5.516 13.053 ( -10.807 -6.239 17.364) 21.383 13.259 ( -0.120 -0.069 5.312) 5.314 13.346 ( -9.044 -5.221 -2.052) 10.642 13.481 ( -2.879 -1.662 -0.684) 3.394 13.580 ( 1.867 1.078 -0.368) 2.187 13.704 ( 4.337 2.504 0.214) 5.012 13.721 ( 3.039 1.755 4.677) 5.847 13.883 ( 1.887 1.090 5.293) 5.724 13.990 ( -1.441 -0.832 -4.700) 4.986 14.213 ( -4.115 -2.376 -3.084) 5.665 14.408 ( -4.543 -2.623 -1.099) 5.359 14.413 ( -2.763 -1.595 -2.478) 4.040 14.773 ( -6.639 -3.833 2.457) 8.050 14.794 ( -7.554 -4.361 4.514) 9.822 14.852 ( -5.990 -3.458 -0.734) 6.955 15.078 ( 0.070 0.040 -6.027) 6.027 15.651 ( 8.634 4.985 4.346) 10.876 15.770 ( 12.376 7.146 -1.217) 14.343 15.990 ( 21.535 12.433 1.951) 24.943 16.224 ( 28.299 16.338 -5.235) 33.094 18.461 ( -0.440 -0.254 1.971) 2.035 18.490 ( 2.492 1.439 -0.214) 2.885 18.586 ( 3.487 2.013 3.897) 5.604 18.615 ( 8.978 5.183 -0.095) 10.367 18.801 ( -9.140 -5.277 24.337) 26.527 19.484 ( 3.345 1.931 -6.887) 7.896 19.759 ( -7.280 -4.203 7.809) 11.474 20.104 ( -24.763 -14.297 -4.435) 28.935 ======================= Grid point 94 (16/36) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.514 ( 29.878 17.250 12.931) 36.844 2.539 ( 23.548 13.595 14.606) 30.865 3.240 ( 9.553 5.515 0.522) 11.043 3.290 ( 20.525 11.850 -14.965) 28.030 3.294 ( 12.649 7.303 -5.672) 15.668 3.833 ( 3.746 2.163 -10.282) 11.155 3.958 ( 6.783 3.916 2.956) 8.371 4.185 ( 0.374 0.216 -6.325) 6.339 4.356 ( 15.203 8.778 7.998) 19.291 4.526 ( -3.410 -1.969 -0.553) 3.977 4.583 ( 4.163 2.403 8.603) 9.855 4.626 ( 3.567 2.060 9.801) 10.632 4.737 ( -9.825 -5.672 4.007) 12.032 4.840 ( -6.580 -3.799 -2.495) 7.997 4.966 ( -12.536 -7.238 -2.701) 14.725 5.083 ( -3.717 -2.146 1.445) 4.529 5.427 ( -8.440 -4.873 11.039) 14.725 5.905 ( -7.544 -4.356 -1.897) 8.916 5.913 ( -15.589 -9.001 2.960) 18.243 5.963 ( 4.705 2.717 1.805) 5.725 6.175 ( 2.031 1.173 -5.576) 6.049 6.280 ( 13.849 7.996 -10.549) 19.157 6.416 ( -11.376 -6.568 4.168) 13.781 6.416 ( -11.502 -6.641 -3.944) 13.855 6.514 ( -15.430 -8.909 -6.099) 18.832 6.853 ( -1.130 -0.653 -1.896) 2.301 6.893 ( 6.820 3.938 2.082) 8.146 7.113 ( 0.994 0.574 -2.514) 2.763 7.165 ( -6.743 -3.893 4.201) 8.848 7.408 ( 0.143 0.083 -17.029) 17.030 7.848 ( 1.978 1.142 -0.329) 2.308 7.875 ( -3.237 -1.869 -3.199) 4.920 8.762 ( -13.449 -7.765 9.323) 18.113 8.921 ( 6.968 4.023 2.166) 8.333 9.033 ( 6.794 3.923 3.773) 8.706 9.214 ( 8.966 5.177 7.720) 12.915 9.218 ( -0.668 -0.386 -0.330) 0.839 9.321 ( 4.597 2.654 14.177) 15.138 9.388 ( -2.047 -1.182 -4.123) 4.753 9.618 ( -0.326 -0.188 -0.318) 0.493 9.661 ( -3.912 -2.259 -4.719) 6.533 9.728 ( 1.875 1.083 15.040) 15.195 9.757 ( -6.852 -3.956 -0.938) 7.967 9.901 ( -2.187 -1.262 9.192) 9.533 10.000 ( -5.013 -2.894 5.362) 7.891 10.128 ( -3.090 -1.784 -4.275) 5.568 10.335 ( -5.519 -3.187 -9.109) 11.117 10.519 ( -9.103 -5.256 0.183) 10.513 10.577 ( -3.674 -2.121 -6.841) 8.049 10.719 ( -1.628 -0.940 3.809) 4.248 10.924 ( -4.111 -2.373 -2.388) 5.313 10.973 ( -3.727 -2.152 -8.402) 9.440 11.182 ( -3.027 -1.748 -10.511) 11.077 11.186 ( -3.311 -1.912 -3.265) 5.028 11.497 ( 0.977 0.564 -4.491) 4.631 11.546 ( -0.438 -0.253 -2.109) 2.169 11.755 ( 3.631 2.096 1.021) 4.315 11.789 ( 0.866 0.500 -4.121) 4.240 11.814 ( 0.275 0.159 0.369) 0.486 12.032 ( 2.185 1.261 -10.808) 11.098 12.678 ( -3.008 -1.737 9.405) 10.026 12.899 ( -2.730 -1.576 7.676) 8.298 12.946 ( -3.730 -2.153 -4.956) 6.566 13.122 ( -8.096 -4.674 -1.658) 9.494 13.279 ( 1.458 0.842 1.994) 2.610 13.336 ( -5.179 -2.990 -0.871) 6.043 13.706 ( 5.819 3.360 1.019) 6.796 13.788 ( 2.478 1.430 -1.660) 3.308 13.835 ( 4.272 2.466 3.839) 6.250 13.888 ( -1.099 -0.635 3.440) 3.667 14.043 ( 5.465 3.155 0.622) 6.341 14.164 ( -0.816 -0.471 -0.773) 1.219 14.341 ( -1.440 -0.831 -2.071) 2.656 14.342 ( -3.223 -1.861 -2.007) 4.228 14.627 ( -6.070 -3.504 1.909) 7.264 14.665 ( -2.142 -1.237 4.333) 4.989 14.683 ( -8.043 -4.644 -0.870) 9.328 15.091 ( 0.728 0.420 -11.881) 11.910 15.790 ( 3.250 1.876 7.281) 8.191 16.003 ( 7.034 4.061 -2.574) 8.520 16.528 ( 22.578 13.035 7.400) 27.100 16.918 ( 28.889 16.679 -7.087) 34.103 18.147 ( -21.382 -12.345 21.420) 32.686 18.511 ( -1.928 -1.113 -1.140) 2.501 18.571 ( 0.900 0.520 3.445) 3.599 18.806 ( 3.330 1.922 -1.784) 4.238 18.939 ( 11.785 6.804 2.756) 13.884 19.361 ( -11.863 -6.849 -11.802) 18.081 19.641 ( -4.923 -2.842 1.217) 5.813 19.687 ( -6.769 -3.908 0.059) 7.817 ======================= Grid point 95 (17/36) ======================= q-point: ( 0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.992 ( 12.884 7.438 14.397) 20.702 3.238 ( 29.825 17.219 8.821) 35.551 3.244 ( -3.162 -1.826 12.823) 13.333 3.749 ( 14.472 8.355 -14.022) 21.814 3.773 ( 18.874 10.897 -10.800) 24.323 3.878 ( -5.689 -3.285 -8.749) 10.941 3.985 ( 0.115 0.067 1.920) 1.925 4.007 ( -21.062 -12.160 1.100) 24.345 4.158 ( -9.299 -5.369 4.224) 11.538 4.176 ( -0.584 -0.337 -6.901) 6.934 4.359 ( -16.693 -9.638 -6.811) 20.443 4.461 ( -9.607 -5.547 -4.060) 11.813 4.851 ( -7.063 -4.078 11.815) 14.357 5.008 ( 19.252 11.115 3.915) 22.572 5.137 ( 12.636 7.295 2.339) 14.777 5.398 ( 1.450 0.837 5.972) 6.202 5.414 ( 24.991 14.429 -3.756) 29.101 5.541 ( -17.266 -9.969 0.054) 19.937 5.555 ( -5.285 -3.052 9.923) 11.650 5.754 ( -8.475 -4.893 -0.449) 9.797 5.839 ( -21.275 -12.283 -2.196) 24.665 6.028 ( -15.135 -8.738 -6.589) 18.677 6.145 ( -1.904 -1.099 10.767) 10.989 6.569 ( 1.819 1.050 5.401) 5.794 6.723 ( 2.414 1.393 -1.202) 3.035 6.857 ( -7.357 -4.248 6.348) 10.605 6.890 ( 8.609 4.970 -4.829) 11.052 7.230 ( -3.287 -1.898 -12.254) 12.828 7.590 ( 32.943 19.019 -4.957) 38.361 7.617 ( 20.816 12.018 -9.533) 25.858 7.836 ( 0.820 0.473 -4.410) 4.510 7.907 ( 4.180 2.413 -2.606) 5.485 8.338 ( -20.079 -11.592 5.404) 23.806 8.564 ( -31.634 -18.264 -2.611) 36.621 9.219 ( 7.632 4.406 2.384) 9.129 9.269 ( 9.545 5.511 2.401) 11.281 9.352 ( -0.354 -0.205 8.403) 8.413 9.409 ( 3.396 1.961 8.123) 9.020 9.521 ( 3.700 2.136 -0.579) 4.312 9.560 ( -4.708 -2.718 -1.256) 5.579 9.609 ( 2.052 1.184 2.702) 3.593 9.694 ( 0.625 0.361 -4.450) 4.508 9.721 ( -4.469 -2.580 4.654) 6.949 9.873 ( -0.436 -0.252 9.233) 9.247 9.905 ( -1.521 -0.878 12.886) 13.005 10.060 ( -1.477 -0.853 -3.462) 3.859 10.137 ( -7.813 -4.511 -4.728) 10.186 10.339 ( -4.438 -2.562 4.700) 6.953 10.557 ( 0.449 0.259 -9.534) 9.548 10.732 ( 2.086 1.205 -1.229) 2.704 10.837 ( -2.238 -1.292 -1.345) 2.913 10.874 ( -3.987 -2.302 -3.045) 5.520 11.128 ( -1.282 -0.740 -2.844) 3.206 11.135 ( -0.833 -0.481 -7.680) 7.740 11.494 ( -0.529 -0.305 -1.429) 1.554 11.538 ( -0.163 -0.094 -0.974) 0.992 11.815 ( 0.823 0.475 -4.378) 4.479 11.818 ( 1.298 0.749 -0.782) 1.690 11.825 ( 0.524 0.303 -1.060) 1.221 12.055 ( 0.128 0.074 -11.509) 11.510 12.634 ( -0.726 -0.419 8.706) 8.746 12.870 ( -0.344 -0.198 2.801) 2.829 12.877 ( -1.548 -0.894 -3.107) 3.585 12.981 ( -3.268 -1.887 -1.981) 4.262 13.257 ( -1.541 -0.889 2.167) 2.804 13.313 ( 0.949 0.548 0.382) 1.161 13.827 ( 0.796 0.459 0.707) 1.159 13.833 ( 4.522 2.611 -0.632) 5.260 13.864 ( -0.629 -0.363 0.776) 1.063 13.897 ( 0.327 0.189 0.864) 0.943 14.112 ( -2.937 -1.696 2.463) 4.191 14.215 ( 8.083 4.667 0.851) 9.372 14.322 ( -0.565 -0.326 -2.302) 2.392 14.340 ( 3.410 1.969 1.427) 4.188 14.472 ( -6.128 -3.538 1.355) 7.205 14.475 ( -8.450 -4.879 -0.088) 9.758 14.661 ( 0.470 0.271 1.518) 1.612 15.103 ( 0.236 0.137 -14.615) 14.617 15.831 ( 0.578 0.334 9.542) 9.565 16.114 ( 2.234 1.290 -3.647) 4.468 17.070 ( 22.317 12.885 12.239) 28.528 17.609 ( 28.179 16.269 -8.576) 33.650 17.612 ( -22.357 -12.908 17.365) 31.113 18.242 ( -22.027 -12.718 -7.408) 26.492 18.590 ( 0.470 0.271 2.051) 2.122 18.724 ( -3.009 -1.737 -3.186) 4.714 19.226 ( 11.172 6.450 1.470) 12.984 19.342 ( 6.740 3.891 -3.157) 8.399 19.482 ( -8.173 -4.719 1.217) 9.516 19.554 ( -5.953 -3.437 -1.468) 7.029 ======================= Grid point 101 (18/36) ======================= q-point: ( 0.11 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.603 ( 15.005 25.989 21.579) 36.962 1.723 ( 16.674 28.881 20.319) 39.051 2.675 ( 8.554 14.816 -23.050) 28.705 2.719 ( 9.667 16.743 -20.951) 28.509 2.993 ( 26.677 46.207 34.948) 63.782 3.191 ( 1.472 2.549 10.938) 11.328 3.722 ( 1.676 2.903 -8.929) 9.538 3.853 ( 6.684 11.577 11.817) 17.843 4.069 ( 5.872 10.171 0.601) 11.760 4.219 ( 5.314 9.204 -4.176) 11.419 4.257 ( -0.130 -0.226 3.766) 3.775 4.551 ( 8.401 14.551 5.044) 17.543 4.863 ( 17.743 30.732 -2.027) 35.544 5.155 ( 14.491 25.099 -37.212) 47.167 5.379 ( -8.312 -14.398 0.066) 16.625 5.381 ( -5.455 -9.449 -1.420) 11.003 5.473 ( -11.785 -20.413 -5.746) 24.261 5.506 ( -9.728 -16.850 -7.491) 20.849 5.992 ( -7.388 -12.797 16.948) 22.485 6.040 ( -5.979 -10.356 15.333) 19.444 6.448 ( -7.512 -13.011 3.848) 15.508 6.599 ( -6.227 -10.786 -5.365) 13.561 6.628 ( -0.541 -0.936 16.304) 16.339 6.963 ( -8.614 -14.920 -3.103) 17.505 7.034 ( -6.278 -10.874 -2.233) 12.753 7.180 ( -6.461 -11.190 -10.017) 16.349 7.189 ( -2.762 -4.784 -13.098) 14.215 7.272 ( -13.046 -22.597 -4.125) 26.417 7.446 ( -7.234 -12.529 0.277) 14.470 7.529 ( -7.412 -12.839 -2.717) 15.072 7.816 ( 0.023 0.040 6.052) 6.052 8.046 ( -3.539 -6.129 -4.612) 8.447 8.676 ( 2.769 4.796 8.142) 9.846 8.784 ( 3.869 6.701 6.520) 10.118 8.891 ( 1.894 3.280 1.536) 4.087 9.089 ( 1.185 2.052 0.376) 2.399 9.112 ( 4.347 7.529 2.225) 8.973 9.181 ( 2.417 4.186 4.654) 6.710 9.224 ( 2.617 4.533 2.420) 5.767 9.476 ( 3.771 6.531 13.473) 15.440 9.711 ( 0.760 1.316 22.629) 22.680 9.858 ( -0.534 -0.925 -7.141) 7.221 10.050 ( -4.147 -7.183 0.278) 8.299 10.060 ( -3.126 -5.415 -2.779) 6.842 10.148 ( -1.661 -2.876 -6.618) 7.405 10.227 ( -1.858 -3.219 -1.183) 3.900 10.381 ( -0.993 -1.720 -11.091) 11.267 10.653 ( -0.255 -0.441 -11.299) 11.311 10.790 ( -1.930 -3.342 4.122) 5.647 10.798 ( -2.463 -4.266 -3.348) 5.956 11.041 ( -1.173 -2.031 -5.976) 6.420 11.058 ( 0.738 1.277 -14.660) 14.734 11.286 ( 0.207 0.358 -6.583) 6.596 11.373 ( -1.139 -1.973 -0.204) 2.287 11.391 ( 0.040 0.070 -9.060) 9.060 11.424 ( -0.898 -1.555 -1.681) 2.459 11.736 ( -0.915 -1.584 -0.782) 1.990 11.774 ( 0.235 0.408 1.604) 1.671 11.833 ( -0.456 -0.790 -0.759) 1.187 11.899 ( 2.176 3.768 -6.947) 8.197 12.794 ( -2.722 -4.715 7.618) 9.364 13.056 ( -1.665 -2.884 -3.102) 4.551 13.137 ( -7.692 -13.324 18.708) 24.221 13.241 ( 0.104 0.181 4.937) 4.942 13.441 ( -5.781 -10.013 -2.327) 11.793 13.470 ( -1.140 -1.974 -2.568) 3.434 13.544 ( 3.925 6.799 7.014) 10.528 13.648 ( -0.058 -0.100 2.465) 2.468 13.789 ( 2.626 4.548 4.623) 6.997 13.843 ( -0.547 -0.947 -3.425) 3.596 13.994 ( -1.994 -3.453 -1.984) 4.454 14.276 ( -2.354 -4.077 -6.384) 7.932 14.395 ( -2.985 -5.169 0.566) 5.996 14.456 ( -3.195 -5.534 -1.875) 6.660 14.817 ( -2.763 -4.785 2.049) 5.893 14.824 ( -5.783 -10.017 5.201) 12.683 14.935 ( -2.598 -4.500 -2.788) 5.897 14.995 ( -3.027 -5.242 -0.623) 6.085 15.658 ( 9.978 17.282 6.352) 20.943 15.770 ( 9.106 15.773 -1.264) 18.256 15.865 ( 12.744 22.073 -3.301) 25.701 15.937 ( 12.401 21.479 -4.610) 25.227 18.486 ( 1.852 3.208 0.782) 3.786 18.499 ( 2.371 4.107 0.145) 4.744 18.514 ( 3.411 5.908 0.628) 6.851 18.541 ( 3.799 6.580 -0.415) 7.609 18.869 ( -6.961 -12.056 26.109) 29.588 19.448 ( 2.789 4.831 -5.683) 7.963 19.827 ( -6.472 -11.210 13.020) 18.360 20.264 ( -14.222 -24.634 -3.975) 28.721 ======================= Grid point 102 (19/36) ======================= q-point: ( 0.22 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.201 ( 23.100 20.820 15.265) 34.642 2.337 ( 19.396 23.033 16.107) 34.150 3.046 ( 15.095 13.599 -18.257) 27.315 3.134 ( 15.137 18.330 -16.383) 28.871 3.251 ( 2.122 2.391 10.161) 10.652 3.800 ( 3.051 3.444 -9.891) 10.909 3.853 ( 16.367 20.471 9.412) 27.848 4.154 ( 11.964 9.061 8.488) 17.243 4.186 ( 2.892 2.796 -4.058) 5.714 4.383 ( 14.602 17.518 13.348) 26.425 4.451 ( 9.092 7.117 -2.692) 11.856 4.752 ( -4.486 -6.592 5.474) 9.672 4.866 ( -20.485 -19.025 2.498) 28.068 4.950 ( -14.064 -20.531 -0.283) 24.888 5.074 ( -9.003 -10.748 -3.475) 14.445 5.097 ( -2.106 -4.510 -2.394) 5.523 5.614 ( -11.154 -0.024 11.568) 16.069 5.770 ( 13.038 13.747 4.960) 19.585 5.920 ( 18.361 23.660 -15.325) 33.642 5.984 ( 8.088 0.654 -1.183) 8.200 6.125 ( -10.626 -11.051 -4.236) 15.905 6.291 ( -12.219 -13.121 -5.708) 18.816 6.461 ( -11.475 -14.370 4.196) 18.862 6.539 ( -10.613 -19.672 4.721) 22.846 6.746 ( -18.237 -13.695 -5.518) 23.465 6.839 ( 0.650 0.148 1.024) 1.222 6.899 ( -6.148 -9.745 -5.542) 12.786 7.129 ( -3.793 -1.919 -8.000) 9.059 7.299 ( -4.691 -3.146 -1.004) 5.737 7.373 ( 0.124 -1.024 -7.024) 7.099 7.828 ( 0.739 0.024 2.398) 2.510 7.959 ( -3.406 1.652 -2.957) 4.803 8.792 ( 2.827 2.883 7.752) 8.741 8.937 ( 4.092 5.727 3.180) 7.724 9.004 ( 3.942 3.284 6.114) 7.982 9.100 ( -0.533 3.311 5.351) 6.315 9.226 ( 2.495 3.832 6.793) 8.188 9.265 ( 3.585 6.272 6.235) 9.543 9.372 ( 6.769 1.444 -0.232) 6.925 9.598 ( 0.830 2.149 1.072) 2.541 9.668 ( -0.286 -5.390 12.898) 13.981 9.795 ( -2.951 -2.337 2.152) 4.336 9.868 ( -9.982 -2.428 0.051) 10.273 9.969 ( -5.113 -1.759 2.079) 5.793 10.029 ( -6.150 -4.558 -0.633) 7.681 10.149 ( -2.487 -3.604 -3.194) 5.420 10.345 ( 0.356 -3.487 -11.990) 12.492 10.547 ( -2.557 -11.476 -2.745) 12.074 10.617 ( -6.819 -5.431 -0.095) 8.718 10.727 ( -1.142 -2.919 5.802) 6.594 10.974 ( -4.223 -0.914 -4.624) 6.329 11.056 ( -2.258 -0.457 -10.066) 10.327 11.256 ( -5.293 2.769 -9.203) 10.972 11.288 ( -8.126 1.359 -3.988) 9.154 11.399 ( 5.479 -3.369 -5.324) 8.349 11.501 ( 7.974 -3.943 -7.022) 11.333 11.713 ( -2.128 0.637 1.799) 2.858 11.776 ( 0.854 -0.991 -1.140) 1.735 11.801 ( -0.596 -1.740 0.114) 1.843 11.988 ( 3.501 1.527 -9.733) 10.455 12.701 ( -2.483 -3.441 8.485) 9.487 12.920 ( -4.062 -5.524 10.276) 12.353 12.997 ( -3.267 -2.077 -3.730) 5.376 13.198 ( -7.290 -7.769 -1.475) 10.755 13.259 ( 1.003 -0.355 1.480) 1.822 13.337 ( -3.939 -9.636 -1.741) 10.555 13.687 ( 2.629 7.770 3.225) 8.814 13.754 ( 6.069 3.608 4.828) 8.553 13.830 ( -0.495 4.675 -1.233) 4.860 13.913 ( 1.709 2.896 4.382) 5.524 13.975 ( 3.217 0.421 -2.145) 3.890 14.203 ( -3.848 0.404 -3.348) 5.117 14.308 ( 0.111 -5.901 -1.718) 6.147 14.398 ( -1.624 0.090 -3.243) 3.628 14.640 ( -3.390 -7.565 5.253) 9.814 14.691 ( -5.112 -5.391 2.130) 7.729 14.776 ( -7.743 -4.277 -1.772) 9.021 14.955 ( 5.067 -9.059 -6.482) 12.238 15.903 ( -2.736 18.239 6.398) 19.521 16.147 ( 3.104 22.438 -0.996) 22.674 16.239 ( 17.501 12.818 2.369) 21.821 16.544 ( 29.044 13.622 -6.235) 32.680 18.311 ( -14.331 -17.515 20.519) 30.548 18.563 ( -1.466 4.217 -0.704) 4.519 18.620 ( -1.303 6.353 3.736) 7.484 18.724 ( 8.052 5.279 -0.484) 9.640 18.786 ( 9.640 2.869 5.703) 11.563 19.439 ( -5.844 -8.628 -10.827) 15.028 19.689 ( -5.254 -5.247 1.267) 7.533 19.779 ( -9.990 -10.842 -1.244) 14.795 ======================= Grid point 103 (20/36) ======================= q-point: ( 0.33 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.830 ( 19.638 14.480 12.411) 27.375 2.879 ( 22.957 15.589 13.476) 30.849 3.269 ( -0.204 0.243 11.983) 11.987 3.502 ( 18.334 10.721 -14.602) 25.774 3.613 ( 15.949 16.221 -14.091) 26.759 3.887 ( 2.046 2.704 -11.073) 11.580 3.989 ( -0.874 -0.589 1.541) 1.867 4.179 ( -2.601 -2.007 -5.238) 6.183 4.227 ( -19.108 -21.787 3.562) 29.197 4.279 ( -13.999 -14.804 4.162) 20.795 4.405 ( -0.739 -7.935 -0.113) 7.970 4.587 ( -8.038 -7.041 -4.078) 11.437 4.777 ( 11.086 1.383 2.521) 11.453 4.914 ( 5.252 1.547 -1.341) 5.637 5.016 ( -4.364 -1.446 8.046) 9.267 5.165 ( 24.946 28.676 5.815) 38.451 5.408 ( -3.388 0.269 8.441) 9.099 5.641 ( -12.754 -14.679 5.882) 20.316 5.714 ( -12.768 -12.083 -1.834) 17.675 5.820 ( -9.508 -15.966 2.916) 18.810 5.965 ( -11.843 -19.064 1.785) 22.514 6.073 ( -4.333 -12.644 9.769) 16.555 6.300 ( -16.686 -4.738 -13.501) 21.981 6.535 ( 3.129 3.275 -2.756) 5.302 6.685 ( 12.708 17.110 -6.334) 22.234 6.801 ( 2.952 -1.404 -4.933) 5.918 7.030 ( -5.534 6.331 7.320) 11.149 7.233 ( 1.097 2.861 -2.491) 3.949 7.347 ( 22.554 28.710 -5.704) 36.953 7.441 ( 11.079 8.235 -10.767) 17.507 7.841 ( 1.021 0.776 -0.666) 1.445 7.944 ( -2.709 6.061 -3.303) 7.415 8.641 ( -19.096 -2.779 7.503) 20.704 8.954 ( -16.122 -1.705 -4.575) 16.845 9.117 ( 7.166 4.333 3.893) 9.235 9.220 ( -0.527 0.838 4.465) 4.574 9.279 ( 5.790 2.032 6.758) 9.129 9.348 ( 3.881 0.470 8.809) 9.637 9.453 ( 4.642 5.007 2.935) 7.432 9.565 ( 1.113 -5.277 -0.327) 5.403 9.628 ( -1.666 -0.413 0.558) 1.805 9.694 ( -5.879 -2.449 -1.219) 6.484 9.756 ( -0.037 -0.583 3.032) 3.088 9.865 ( -1.971 -3.377 5.954) 7.123 9.910 ( -2.379 -4.112 8.420) 9.667 10.065 ( -1.752 -4.289 -3.253) 5.661 10.212 ( -7.527 -7.677 -5.388) 12.026 10.451 ( -4.995 -1.209 0.674) 5.184 10.477 ( 2.151 -6.433 -7.058) 9.789 10.727 ( 1.582 2.662 3.107) 4.387 10.879 ( -4.700 -0.654 -1.271) 4.912 10.994 ( -4.878 1.739 -6.531) 8.335 11.160 ( -5.415 0.741 -5.641) 7.855 11.207 ( -3.726 2.489 -4.369) 6.258 11.446 ( 2.568 -2.257 -3.318) 4.764 11.568 ( 1.976 -1.757 -5.665) 6.252 11.687 ( 3.158 -5.070 4.129) 7.261 11.766 ( 1.277 -4.168 -0.907) 4.453 11.808 ( 2.104 -0.756 -2.680) 3.490 12.033 ( 1.426 -1.333 -11.496) 11.660 12.647 ( -1.047 -0.625 8.753) 8.838 12.845 ( 0.001 -3.075 3.790) 4.880 12.907 ( -3.042 -2.360 -3.022) 4.894 13.026 ( -5.200 -3.727 -2.479) 6.861 13.192 ( 0.365 -9.345 2.179) 9.603 13.285 ( 2.013 -1.548 -1.021) 2.737 13.807 ( 2.883 5.549 0.807) 6.305 13.864 ( 0.348 4.777 0.414) 4.808 13.881 ( 1.063 3.502 1.331) 3.895 13.928 ( -1.869 3.281 1.150) 3.947 14.106 ( 6.436 2.489 1.324) 7.026 14.160 ( -1.227 0.621 1.061) 1.738 14.280 ( 2.332 -1.853 -0.278) 2.992 14.361 ( -2.263 0.763 -2.186) 3.237 14.529 ( -5.752 -5.656 1.080) 8.139 14.553 ( -2.523 -6.865 1.599) 7.486 14.593 ( -3.360 -5.244 0.353) 6.238 14.963 ( 6.500 -10.101 -10.835) 16.177 15.987 ( -7.193 16.261 8.885) 19.877 16.332 ( -7.286 23.508 -5.145) 25.143 16.748 ( 24.598 7.770 9.855) 27.615 17.221 ( 30.541 12.011 -8.102) 33.803 17.806 ( -17.886 -19.551 19.747) 33.047 18.433 ( -13.637 -10.981 -5.624) 18.389 18.653 ( -2.878 7.159 2.488) 8.107 18.817 ( -4.092 2.948 -3.339) 6.049 19.051 ( 13.521 3.704 2.186) 14.189 19.252 ( 3.867 -1.813 -6.171) 7.505 19.530 ( -4.883 -7.010 2.139) 8.807 19.629 ( -5.717 -3.557 -1.737) 6.954 ======================= Grid point 104 (21/36) ======================= q-point: ( 0.44 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.103 ( -0.990 1.715 14.258) 14.395 3.222 ( -0.525 0.910 13.234) 13.276 3.494 ( 3.089 -5.351 7.407) 9.646 3.588 ( 2.342 -4.057 8.365) 9.587 3.839 ( 1.622 -2.810 -11.958) 12.390 3.921 ( -0.477 0.827 -12.766) 12.801 3.924 ( 0.054 -0.093 -8.848) 8.849 3.996 ( -0.382 0.662 3.232) 3.321 4.058 ( 3.932 -6.810 0.793) 7.903 4.105 ( 1.445 -2.503 -9.592) 10.018 4.264 ( -2.237 3.874 -9.823) 10.794 4.388 ( 0.663 -1.148 -6.679) 6.809 4.806 ( -0.335 0.579 14.669) 14.684 5.133 ( 3.423 -5.929 6.746) 9.611 5.223 ( 1.341 -2.323 5.833) 6.420 5.233 ( 3.714 -6.433 2.378) 7.800 5.373 ( 1.557 -2.698 4.783) 5.708 5.538 ( 4.130 -7.153 -0.322) 8.266 5.573 ( 1.301 -2.254 6.079) 6.612 5.599 ( 0.846 -1.465 -7.798) 7.979 5.846 ( -2.760 4.781 -12.838) 13.975 5.892 ( -1.842 3.190 2.227) 4.304 6.065 ( 2.051 -3.552 10.269) 11.057 6.615 ( -2.111 3.656 13.547) 14.190 6.642 ( 2.886 -4.999 -0.769) 5.823 6.954 ( -4.995 8.651 0.067) 9.989 7.001 ( -2.105 3.646 -2.040) 4.678 7.206 ( -0.451 0.782 -14.090) 14.119 7.743 ( 1.098 -1.903 -6.606) 6.962 7.860 ( -2.437 4.221 -8.485) 9.785 8.007 ( -6.413 11.107 2.570) 13.080 8.218 ( -9.216 15.962 -5.222) 19.157 8.240 ( -4.004 6.935 2.497) 8.388 8.343 ( -5.298 9.176 0.225) 10.598 9.276 ( 3.724 -6.451 8.102) 11.006 9.283 ( -0.107 0.185 2.785) 2.793 9.359 ( -0.382 0.662 1.652) 1.820 9.396 ( 1.129 -1.955 5.041) 5.523 9.471 ( 0.687 -1.189 -1.065) 1.738 9.586 ( 0.065 -0.112 0.037) 0.135 9.591 ( 1.664 -2.882 6.436) 7.245 9.660 ( 0.453 -0.785 -1.228) 1.526 9.694 ( 0.867 -1.502 -2.057) 2.691 9.857 ( 0.521 -0.903 5.781) 5.875 9.866 ( 1.721 -2.981 11.616) 12.115 10.025 ( 1.853 -3.210 -2.296) 4.360 10.060 ( 0.451 -0.782 -2.802) 2.943 10.377 ( -3.165 5.483 4.847) 7.973 10.481 ( 4.546 -7.874 -9.242) 12.965 10.802 ( -2.715 4.703 -3.571) 6.499 10.813 ( -0.193 0.335 0.247) 0.458 10.936 ( -3.489 6.044 -1.423) 7.122 11.112 ( -0.571 0.989 -5.233) 5.356 11.188 ( -1.989 3.445 -3.822) 5.517 11.452 ( 1.163 -2.015 -2.204) 3.205 11.567 ( -0.319 0.552 -2.881) 2.951 11.701 ( 5.295 -9.172 3.437) 11.135 11.755 ( 2.782 -4.819 -2.005) 5.914 11.827 ( 0.811 -1.404 -3.379) 3.748 12.033 ( 1.362 -2.359 -11.409) 11.730 12.638 ( -0.617 1.069 7.702) 7.800 12.832 ( 1.859 -3.220 2.803) 4.657 12.870 ( -0.303 0.525 -2.916) 2.978 12.948 ( 0.559 -0.968 -2.637) 2.865 13.147 ( 4.619 -8.000 3.359) 9.830 13.298 ( 1.685 -2.918 -2.061) 3.950 13.883 ( -1.375 2.382 -0.145) 2.754 13.885 ( -2.189 3.792 2.149) 4.877 13.909 ( -1.787 3.095 -1.414) 3.843 13.928 ( -2.081 3.604 0.608) 4.205 14.098 ( -0.402 0.697 4.401) 4.474 14.290 ( 0.501 -0.867 2.386) 2.587 14.325 ( -0.998 1.728 -4.389) 4.822 14.361 ( 0.979 -1.696 2.786) 3.406 14.388 ( 0.884 -1.530 -0.207) 1.779 14.400 ( 0.884 -1.531 -0.349) 1.802 14.571 ( 3.717 -6.437 1.144) 7.521 14.970 ( 6.145 -10.643 -12.302) 17.389 16.003 ( -8.928 15.464 10.052) 20.492 16.388 ( -12.146 21.037 -5.879) 24.993 17.256 ( 3.453 -5.980 15.315) 16.800 17.296 ( 3.458 -5.990 14.132) 15.733 17.880 ( 3.153 -5.462 -8.597) 10.662 17.897 ( 2.805 -4.857 -9.737) 11.237 18.664 ( -3.840 6.651 2.302) 8.018 18.789 ( -4.278 7.410 -2.510) 8.917 19.290 ( 1.912 -3.312 1.482) 4.102 19.355 ( 2.141 -3.709 2.456) 4.937 19.388 ( 0.917 -1.588 -2.230) 2.887 19.491 ( 0.738 -1.278 -2.722) 3.096 ======================= Grid point 112 (22/36) ======================= q-point: ( 0.22 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.664 ( 13.396 23.203 12.339) 29.497 2.792 ( 11.138 19.292 15.457) 27.114 3.263 ( 1.525 2.641 9.130) 9.626 3.388 ( 8.410 14.566 -13.546) 21.596 3.550 ( 11.714 20.290 -14.615) 27.613 3.880 ( 2.202 3.814 -10.898) 11.755 3.996 ( -0.432 -0.749 1.598) 1.817 4.193 ( -0.988 -1.710 -6.058) 6.372 4.274 ( -11.756 -20.362 4.308) 23.904 4.333 ( -12.855 -22.266 4.781) 26.151 4.345 ( -1.238 -2.144 2.463) 3.493 4.624 ( -6.481 -11.225 -2.892) 13.280 4.667 ( 3.524 6.104 2.289) 7.411 4.863 ( -1.078 -1.866 -5.909) 6.290 5.047 ( 12.129 21.009 9.265) 25.967 5.126 ( 6.974 12.080 6.249) 15.285 5.516 ( -6.631 -11.485 11.679) 17.671 5.607 ( -5.495 -9.517 2.549) 11.281 5.730 ( -9.746 -16.881 1.356) 19.539 5.870 ( -13.543 -23.457 1.909) 27.153 5.973 ( -5.846 -10.126 9.869) 15.301 6.017 ( -12.602 -21.827 0.781) 25.215 6.450 ( -1.901 -3.293 -3.520) 5.182 6.560 ( -7.136 -12.359 -14.322) 20.219 6.643 ( 14.235 24.656 -8.563) 29.730 6.722 ( 8.461 14.655 -7.629) 18.563 7.173 ( -3.363 -5.826 0.681) 6.761 7.209 ( 10.955 18.975 -1.374) 21.953 7.311 ( 16.876 29.230 -6.144) 34.306 7.374 ( -0.751 -1.302 -1.325) 2.003 7.828 ( 1.057 1.830 2.379) 3.182 8.026 ( 1.962 3.399 -4.283) 5.809 8.837 ( -0.308 -0.533 8.841) 8.862 9.033 ( -0.011 -0.020 6.696) 6.696 9.081 ( 3.385 5.863 1.631) 6.964 9.178 ( 1.581 2.739 0.309) 3.177 9.257 ( 1.500 2.598 10.557) 10.975 9.400 ( 1.027 1.778 -0.539) 2.123 9.415 ( 2.337 4.049 0.200) 4.679 9.511 ( -3.037 -5.260 8.627) 10.550 9.661 ( 0.391 0.678 1.682) 1.855 9.719 ( -3.054 -5.289 -2.948) 6.782 9.793 ( -3.427 -5.936 2.535) 7.308 9.904 ( -1.876 -3.250 -0.119) 3.755 9.916 ( -4.583 -7.938 3.476) 9.803 10.030 ( -4.148 -7.184 -0.761) 8.331 10.254 ( -2.130 -3.689 -9.715) 10.608 10.307 ( -5.274 -9.134 -2.472) 10.833 10.548 ( -0.964 -1.670 1.512) 2.450 10.719 ( 1.507 2.611 5.230) 6.036 10.943 ( -1.436 -2.488 -2.133) 3.578 11.033 ( -0.480 -0.832 -8.599) 8.652 11.265 ( -2.193 -3.798 -2.909) 5.262 11.316 ( -0.823 -1.425 -2.973) 3.398 11.372 ( 0.714 1.236 -6.044) 6.210 11.417 ( 0.421 0.730 -3.988) 4.076 11.709 ( -2.529 -4.380 1.225) 5.203 11.738 ( 0.064 0.111 -2.998) 3.000 11.745 ( -1.427 -2.472 0.657) 2.930 12.004 ( -0.288 -0.499 -11.467) 11.481 12.653 ( -0.356 -0.617 8.096) 8.127 12.830 ( -1.829 -3.169 5.892) 6.935 12.925 ( -2.473 -4.283 -3.501) 6.059 13.074 ( -2.282 -3.953 -2.614) 5.260 13.121 ( -5.468 -9.471 2.093) 11.135 13.240 ( -1.376 -2.384 -2.476) 3.702 13.826 ( 2.812 4.871 2.726) 6.250 13.856 ( 3.539 6.129 3.255) 7.790 13.926 ( 2.602 4.507 -1.388) 5.386 13.969 ( 1.139 1.974 -0.471) 2.327 14.041 ( 3.012 5.217 1.956) 6.334 14.199 ( -1.320 -2.286 3.416) 4.317 14.222 ( 0.290 0.503 -3.512) 3.560 14.394 ( -0.792 -1.372 -3.015) 3.406 14.497 ( -3.145 -5.448 4.424) 7.691 14.565 ( -3.864 -6.692 0.605) 7.751 14.658 ( -4.362 -7.556 -3.234) 9.305 14.795 ( -2.685 -4.651 -6.625) 8.528 16.333 ( 8.264 14.313 10.084) 19.361 16.370 ( 7.653 13.256 7.868) 17.211 16.744 ( 11.122 19.264 -6.449) 23.160 16.801 ( 11.073 19.180 -8.095) 23.580 17.863 ( -13.589 -23.536 20.792) 34.218 18.505 ( -7.932 -13.738 -5.737) 16.869 18.804 ( 4.174 7.229 1.580) 8.496 18.857 ( 3.845 6.659 3.953) 8.646 18.878 ( 5.043 8.735 -1.231) 10.161 19.198 ( -4.162 -7.208 -9.191) 12.399 19.537 ( -4.292 -7.434 3.006) 9.095 19.665 ( -3.172 -5.493 -2.190) 6.711 ======================= Grid point 113 (23/36) ======================= q-point: ( 0.33 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.094 ( 6.159 9.397 13.878) 17.856 3.164 ( 17.754 11.392 10.717) 23.661 3.274 ( 0.224 1.235 13.035) 13.095 3.705 ( 9.592 6.674 -10.970) 16.028 3.729 ( -16.523 -16.551 6.055) 24.158 3.862 ( 0.619 -8.172 1.417) 8.317 3.909 ( 3.318 1.402 -12.524) 13.032 3.953 ( 0.210 -0.640 -11.659) 11.679 4.014 ( -1.950 -2.464 5.351) 6.205 4.172 ( -6.971 -2.816 -9.986) 12.500 4.260 ( 3.315 -0.512 -9.513) 10.087 4.419 ( -5.331 -6.682 -10.664) 13.667 4.890 ( -1.537 0.363 9.508) 9.638 4.910 ( 6.274 5.858 10.013) 13.189 5.021 ( 9.015 0.819 5.767) 10.733 5.302 ( -8.539 -11.619 5.213) 15.332 5.355 ( -3.069 -8.975 5.723) 11.078 5.417 ( -6.992 -12.471 7.096) 15.962 5.520 ( -0.858 -9.575 -2.645) 9.971 5.607 ( -8.925 -13.148 0.452) 15.897 5.764 ( 11.823 12.953 1.934) 17.644 5.887 ( 5.693 4.811 5.739) 9.407 6.267 ( -14.344 0.363 -16.246) 21.676 6.496 ( 6.769 -3.067 -4.813) 8.854 6.775 ( -7.932 0.976 4.904) 9.376 7.003 ( 3.671 9.106 -0.685) 9.842 7.077 ( 1.536 -2.346 -1.519) 3.189 7.279 ( -6.524 1.122 -1.016) 6.698 7.649 ( 8.655 4.136 3.230) 10.122 7.904 ( 8.175 16.446 -6.882) 19.612 8.121 ( 6.505 15.278 -0.480) 16.612 8.217 ( 21.703 38.096 -5.057) 44.134 8.618 ( -23.401 -0.302 6.553) 24.303 8.956 ( -30.188 2.225 -6.845) 31.034 9.044 ( 7.147 -12.773 7.133) 16.283 9.261 ( 4.874 4.584 3.516) 7.558 9.319 ( 5.688 -1.928 0.788) 6.057 9.377 ( 0.678 2.952 5.652) 6.412 9.425 ( -1.349 -4.380 3.085) 5.524 9.531 ( 4.332 -1.336 -0.501) 4.561 9.605 ( -4.048 -5.355 1.000) 6.787 9.631 ( -0.886 -2.694 -1.701) 3.307 9.678 ( -0.458 -4.653 1.017) 4.784 9.772 ( 0.319 -3.752 3.516) 5.151 9.861 ( -2.518 -2.039 4.264) 5.355 9.938 ( 2.892 -5.920 0.154) 6.590 10.100 ( -6.141 -2.278 -3.034) 7.219 10.259 ( 6.316 -10.812 -6.106) 13.931 10.521 ( -4.310 5.501 3.382) 7.763 10.791 ( 2.076 -1.067 -0.077) 2.336 10.912 ( -1.338 6.136 -0.513) 6.302 11.031 ( -0.270 1.737 -6.935) 7.154 11.174 ( -4.573 -0.529 -3.849) 6.001 11.269 ( -3.234 2.740 -2.437) 4.889 11.383 ( 3.462 -5.894 2.484) 7.273 11.489 ( 2.368 1.264 -1.370) 3.013 11.632 ( 1.717 -5.998 0.340) 6.248 11.672 ( -3.123 -0.153 0.354) 3.147 11.764 ( 2.849 -3.229 -3.256) 5.398 11.971 ( 0.479 -4.216 -12.101) 12.823 12.674 ( 0.181 3.465 5.941) 6.880 12.775 ( -0.596 -3.330 4.368) 5.525 12.886 ( 0.545 1.737 -3.319) 3.785 12.955 ( -2.425 -5.917 0.896) 6.457 13.001 ( -1.281 -5.403 -0.928) 5.630 13.190 ( 2.627 -7.630 -4.419) 9.200 13.920 ( 1.583 5.040 2.215) 5.729 13.957 ( 0.277 4.517 0.781) 4.592 13.980 ( -1.875 2.737 0.737) 3.399 14.000 ( -0.350 4.427 -0.388) 4.458 14.134 ( -0.532 2.054 3.584) 4.165 14.209 ( 5.087 2.292 2.610) 6.159 14.278 ( 4.165 1.049 2.164) 4.809 14.337 ( -1.030 -4.101 -0.691) 4.285 14.412 ( -4.516 -5.896 -0.467) 7.441 14.420 ( -2.132 -3.297 -0.408) 3.947 14.506 ( -4.246 -2.144 -3.809) 6.094 14.750 ( 4.590 -9.277 -8.467) 13.373 16.401 ( -11.643 22.053 10.853) 27.197 16.841 ( 18.765 8.288 9.102) 22.443 16.895 ( -5.425 22.355 -4.657) 23.471 17.360 ( -14.501 -22.125 16.265) 31.053 17.413 ( 31.173 5.760 -9.025) 32.961 18.033 ( -18.172 -24.500 -9.901) 32.070 18.853 ( -5.835 11.359 2.686) 13.049 18.986 ( -4.756 11.257 -2.334) 12.441 19.098 ( 13.543 1.163 2.681) 13.854 19.253 ( 10.012 0.525 -3.281) 10.549 19.354 ( -5.867 -9.794 2.946) 11.791 19.508 ( -5.732 -7.791 -3.005) 10.128 ======================= Grid point 122 (24/36) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.215 ( -1.492 -2.585 13.967) 14.282 3.215 ( 1.492 2.585 13.967) 14.282 3.388 ( -0.000 -0.000 7.302) 7.302 3.583 ( -4.258 -7.376 9.612) 12.842 3.583 ( 4.258 7.376 9.612) 12.842 3.806 ( 0.000 0.000 -8.999) 8.999 3.934 ( -0.487 -0.843 -14.631) 14.663 3.934 ( 0.487 0.843 -14.631) 14.663 3.997 ( -0.000 -0.000 5.784) 5.784 4.211 ( -2.417 -4.186 -16.956) 17.631 4.211 ( 2.417 4.186 -16.956) 17.631 4.387 ( -0.000 -0.000 -10.939) 10.939 4.918 ( -1.595 -2.762 14.322) 14.673 4.918 ( 1.595 2.762 14.322) 14.673 5.143 ( 0.000 0.000 4.934) 4.934 5.154 ( -1.986 -3.440 9.986) 10.747 5.154 ( 1.986 3.440 9.986) 10.747 5.343 ( 0.000 0.000 -3.005) 3.005 5.400 ( -0.284 -0.492 1.466) 1.572 5.400 ( 0.284 0.492 1.466) 1.572 5.775 ( -0.000 -0.000 19.187) 19.187 6.192 ( -4.823 -8.353 -22.789) 24.746 6.192 ( 4.823 8.353 -22.789) 24.746 6.485 ( -0.000 -0.000 -8.896) 8.896 6.877 ( -4.549 -7.879 10.928) 14.220 6.877 ( 4.549 7.879 10.928) 14.220 7.218 ( -3.180 -5.507 0.665) 6.394 7.218 ( 3.180 5.507 0.665) 6.394 7.675 ( -0.000 -0.000 4.392) 4.392 8.039 ( -0.000 -0.000 -9.612) 9.612 8.578 ( -6.689 -11.586 6.867) 15.038 8.578 ( 6.689 11.586 6.867) 15.038 8.708 ( 0.000 0.000 5.108) 5.108 8.949 ( 0.000 0.000 -4.440) 4.440 9.026 ( -8.541 -14.794 -12.708) 21.291 9.026 ( 8.541 14.794 -12.708) 21.291 9.361 ( 0.000 0.000 3.465) 3.465 9.398 ( -1.078 -1.867 5.290) 5.713 9.398 ( 1.078 1.867 5.290) 5.713 9.423 ( -0.000 -0.000 7.260) 7.260 9.555 ( 0.000 0.000 -3.966) 3.966 9.570 ( -0.584 -1.011 3.566) 3.752 9.570 ( 0.584 1.011 3.566) 3.752 9.822 ( -0.000 -0.000 -4.647) 4.647 9.838 ( -0.198 -0.342 3.224) 3.248 9.838 ( 0.198 0.342 3.224) 3.248 10.106 ( -1.635 -2.833 -2.673) 4.224 10.106 ( 1.635 2.832 -2.673) 4.224 10.669 ( -4.003 -6.934 1.971) 8.245 10.669 ( 4.003 6.934 1.971) 8.245 11.051 ( -0.374 -0.649 -8.777) 8.809 11.051 ( 0.374 0.649 -8.777) 8.809 11.129 ( 0.000 0.000 3.701) 3.701 11.307 ( -0.000 -0.000 -3.125) 3.125 11.316 ( -0.000 -0.000 9.361) 9.361 11.536 ( -0.064 -0.111 0.617) 0.630 11.536 ( 0.064 0.111 0.617) 0.630 11.700 ( -1.115 -1.932 -1.835) 2.888 11.700 ( 1.115 1.932 -1.835) 2.888 11.909 ( -0.000 -0.000 -14.118) 14.118 12.732 ( -0.000 -0.000 4.275) 4.275 12.790 ( -3.473 -6.016 4.466) 8.258 12.790 ( 3.473 6.016 4.466) 8.258 12.955 ( 0.000 0.000 -4.516) 4.516 13.011 ( -3.713 -6.431 -4.359) 8.610 13.011 ( 3.713 6.431 -4.359) 8.610 13.990 ( -0.667 -1.154 2.350) 2.702 13.990 ( 0.667 1.154 2.350) 2.702 14.040 ( -0.910 -1.575 0.032) 1.819 14.040 ( 0.910 1.575 0.032) 1.819 14.229 ( -1.934 -3.350 2.682) 4.707 14.229 ( 1.934 3.350 2.682) 4.707 14.250 ( 0.000 0.000 0.988) 0.988 14.258 ( -0.000 -0.000 7.520) 7.520 14.302 ( 0.000 0.000 -0.999) 0.999 14.466 ( -1.671 -2.894 -5.906) 6.785 14.466 ( 1.671 2.894 -5.906) 6.785 14.628 ( -0.000 -0.000 -7.266) 7.266 16.864 ( -6.580 -11.397 14.154) 19.327 16.864 ( 6.580 11.397 14.154) 19.327 16.907 ( 0.000 0.000 12.099) 12.099 17.428 ( -0.000 -0.000 -8.289) 8.289 17.499 ( -7.892 -13.670 -10.549) 18.985 17.499 ( 7.892 13.670 -10.549) 18.985 19.085 ( -3.485 -6.036 2.542) 7.419 19.085 ( 3.485 6.036 2.542) 7.419 19.158 ( 0.000 0.000 4.196) 4.196 19.213 ( -3.822 -6.620 -2.288) 7.979 19.213 ( 3.822 6.620 -2.288) 7.979 19.378 ( 0.000 0.000 -4.139) 4.139 ======================= Grid point 182 (25/36) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.660 ( 0.000 -0.000 -36.101) 36.101 1.660 ( 0.000 -0.000 -36.101) 36.101 1.660 ( -0.000 -0.000 36.101) 36.101 1.660 ( 0.000 0.000 36.101) 36.101 3.149 ( -0.000 0.000 -70.968) 70.968 3.149 ( 0.000 -0.000 70.968) 70.968 3.415 ( 0.000 0.000 -14.254) 14.254 3.415 ( 0.000 -0.000 14.254) 14.254 3.844 ( 0.000 -0.000 -10.544) 10.544 3.844 ( -0.000 0.000 -10.544) 10.544 3.844 ( -0.000 0.000 10.544) 10.544 3.844 ( -0.000 0.000 10.544) 10.544 4.373 ( 0.000 -0.000 -1.340) 1.340 4.373 ( 0.000 0.000 1.340) 1.340 5.763 ( 0.000 0.000 -3.029) 3.029 5.763 ( 0.000 0.000 -3.029) 3.029 5.763 ( 0.000 -0.000 3.029) 3.029 5.763 ( 0.000 0.000 3.029) 3.029 6.745 ( 0.000 0.000 -1.236) 1.236 6.745 ( 0.000 -0.000 -1.236) 1.236 6.745 ( -0.000 0.000 1.236) 1.236 6.745 ( 0.000 0.000 1.236) 1.236 7.074 ( 0.000 -0.000 -16.888) 16.888 7.074 ( -0.000 0.000 16.888) 16.888 7.134 ( 0.000 0.000 -8.784) 8.784 7.134 ( -0.000 0.000 8.784) 8.784 7.725 ( -0.000 -0.000 -0.306) 0.306 7.725 ( 0.000 -0.000 -0.306) 0.306 7.725 ( 0.000 -0.000 0.306) 0.306 7.725 ( 0.000 -0.000 0.306) 0.306 8.001 ( 0.000 -0.000 -1.168) 1.168 8.001 ( 0.000 0.000 1.168) 1.168 8.798 ( -0.000 -0.000 -2.565) 2.565 8.798 ( 0.000 0.000 -2.565) 2.565 8.798 ( -0.000 0.000 2.565) 2.565 8.798 ( 0.000 0.000 2.565) 2.565 9.081 ( 0.000 0.000 -1.112) 1.112 9.081 ( -0.000 0.000 -1.112) 1.112 9.081 ( 0.000 -0.000 1.112) 1.112 9.081 ( -0.000 -0.000 1.112) 1.112 9.869 ( 0.000 0.000 -25.091) 25.091 9.869 ( -0.000 0.000 25.091) 25.091 9.987 ( -0.000 0.000 -13.553) 13.553 9.987 ( 0.000 -0.000 13.553) 13.553 10.343 ( 0.000 0.000 -1.767) 1.767 10.343 ( -0.000 -0.000 -1.767) 1.767 10.343 ( 0.000 -0.000 1.767) 1.767 10.343 ( 0.000 0.000 1.767) 1.767 10.942 ( -0.000 0.000 -5.749) 5.749 10.942 ( 0.000 -0.000 -5.749) 5.749 10.942 ( -0.000 0.000 5.749) 5.749 10.942 ( 0.000 0.000 5.749) 5.749 11.270 ( 0.000 -0.000 -15.630) 15.630 11.270 ( 0.000 -0.000 15.630) 15.630 11.416 ( 0.000 0.000 -0.328) 0.328 11.416 ( 0.000 0.000 0.328) 0.328 11.797 ( 0.000 -0.000 -2.174) 2.174 11.797 ( 0.000 0.000 -2.174) 2.174 11.797 ( -0.000 0.000 2.174) 2.174 11.797 ( 0.000 0.000 2.174) 2.174 13.131 ( 0.000 0.000 -4.993) 4.993 13.131 ( 0.000 0.000 4.993) 4.993 13.458 ( 0.000 0.000 -3.270) 3.270 13.458 ( 0.000 0.000 -3.270) 3.270 13.458 ( 0.000 -0.000 3.270) 3.270 13.458 ( 0.000 -0.000 3.270) 3.270 13.662 ( 0.000 0.000 -0.643) 0.643 13.662 ( 0.000 -0.000 -0.643) 0.643 13.662 ( 0.000 -0.000 0.643) 0.643 13.662 ( 0.000 0.000 0.643) 0.643 14.773 ( 0.000 0.000 -4.400) 4.400 14.773 ( 0.000 0.000 -4.400) 4.400 14.773 ( 0.000 0.000 4.400) 4.400 14.773 ( 0.000 0.000 4.400) 4.400 14.918 ( 0.000 0.000 -3.423) 3.423 14.918 ( 0.000 -0.000 3.423) 3.423 14.935 ( -0.000 0.000 -3.790) 3.790 14.935 ( 0.000 0.000 3.790) 3.790 15.211 ( 0.000 0.000 -1.428) 1.428 15.211 ( -0.000 0.000 -1.428) 1.428 15.211 ( 0.000 -0.000 1.428) 1.428 15.211 ( 0.000 0.000 1.428) 1.428 18.386 ( -0.000 -0.000 -0.349) 0.349 18.386 ( 0.000 -0.000 -0.349) 0.349 18.386 ( 0.000 0.000 0.349) 0.349 18.386 ( 0.000 -0.000 0.349) 0.349 19.059 ( 0.000 -0.000 -9.260) 9.260 19.059 ( 0.000 0.000 9.260) 9.260 20.967 ( -0.000 -0.000 -4.062) 4.062 20.967 ( -0.000 -0.000 4.062) 4.062 ======================= Grid point 184 (26/36) ======================= q-point: ( 0.11 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.835 ( 13.624 7.866 -26.034) 30.418 1.835 ( 13.624 7.866 26.034) 30.418 1.871 ( 16.367 9.450 -25.183) 31.486 1.871 ( 16.367 9.450 25.183) 31.486 3.426 ( 20.323 11.733 -58.176) 62.731 3.426 ( 20.323 11.733 58.176) 62.731 3.433 ( 1.559 0.900 -14.360) 14.472 3.433 ( 1.559 0.900 14.360) 14.472 3.930 ( 7.019 4.052 -9.932) 12.819 3.930 ( 7.019 4.052 9.932) 12.819 4.121 ( 19.765 11.411 -5.093) 23.384 4.121 ( 19.765 11.411 5.093) 23.384 4.416 ( 6.505 3.756 -0.881) 7.563 4.416 ( 6.505 3.756 0.881) 7.563 5.626 ( -11.633 -6.716 -4.350) 14.119 5.626 ( -11.633 -6.716 4.350) 14.119 5.651 ( -8.836 -5.101 -2.778) 10.574 5.651 ( -8.836 -5.101 2.778) 10.574 6.559 ( -15.245 -8.802 -13.868) 22.410 6.559 ( -15.245 -8.802 13.868) 22.410 6.670 ( -5.169 -2.985 -18.393) 19.338 6.670 ( -5.169 -2.985 18.393) 19.338 6.918 ( -12.486 -7.209 -2.021) 14.558 6.918 ( -12.486 -7.209 2.021) 14.558 7.065 ( -0.377 -0.218 -7.533) 7.545 7.065 ( -0.377 -0.218 7.533) 7.545 7.522 ( -15.643 -9.032 -0.871) 18.084 7.522 ( -15.643 -9.032 0.871) 18.084 7.656 ( -7.578 -4.375 -1.115) 8.821 7.656 ( -7.578 -4.375 1.115) 8.821 7.982 ( -2.419 -1.397 -5.991) 6.610 7.982 ( -2.419 -1.397 5.991) 6.610 8.798 ( 1.231 0.711 -3.111) 3.421 8.798 ( 1.231 0.711 3.111) 3.421 8.886 ( 4.498 2.597 -1.021) 5.293 8.886 ( 4.498 2.597 1.021) 5.293 9.101 ( 2.032 1.173 -1.950) 3.051 9.101 ( 2.032 1.173 1.950) 3.051 9.257 ( 13.473 7.779 -12.832) 20.167 9.257 ( 13.473 7.779 12.832) 20.167 9.878 ( -0.094 -0.054 -22.765) 22.766 9.878 ( -0.094 -0.054 22.765) 22.766 10.090 ( 6.248 3.607 -11.628) 13.684 10.090 ( 6.248 3.607 11.628) 13.684 10.254 ( -5.846 -3.375 -5.731) 8.855 10.254 ( -5.846 -3.375 5.731) 8.855 10.294 ( -3.648 -2.106 -3.029) 5.188 10.294 ( -3.648 -2.106 3.029) 5.188 10.906 ( -3.416 -1.972 -3.101) 5.018 10.906 ( -3.416 -1.972 3.101) 5.018 10.931 ( -0.694 -0.401 -2.295) 2.431 10.931 ( -0.694 -0.401 2.295) 2.431 11.285 ( -0.540 -0.312 -6.974) 7.002 11.285 ( -0.540 -0.312 6.974) 7.002 11.418 ( 0.654 0.377 -0.682) 1.017 11.418 ( 0.654 0.377 0.682) 1.017 11.770 ( -1.770 -1.022 -0.381) 2.080 11.770 ( -1.770 -1.022 0.381) 2.080 11.809 ( 1.133 0.654 -2.012) 2.399 11.809 ( 1.133 0.654 2.012) 2.399 13.044 ( -5.499 -3.175 -5.853) 8.636 13.044 ( -5.499 -3.175 5.853) 8.636 13.414 ( -3.675 -2.122 -6.049) 7.389 13.414 ( -3.675 -2.122 6.049) 7.389 13.524 ( 3.239 1.870 -2.233) 4.357 13.524 ( 3.239 1.870 2.233) 4.357 13.604 ( -5.359 -3.094 -1.794) 6.443 13.604 ( -5.359 -3.094 1.794) 6.443 13.712 ( 4.551 2.627 -5.400) 7.535 13.712 ( 4.551 2.627 5.400) 7.535 14.305 ( -17.121 -9.885 -7.575) 21.171 14.305 ( -17.121 -9.885 7.575) 21.171 14.567 ( -9.636 -5.563 -1.085) 11.179 14.567 ( -9.636 -5.563 1.085) 11.179 14.929 ( -2.310 -1.334 -2.173) 3.441 14.929 ( -2.310 -1.334 2.173) 3.441 15.093 ( -7.758 -4.479 -2.885) 9.411 15.093 ( -7.758 -4.479 2.885) 9.411 15.400 ( 17.407 10.050 -0.493) 20.106 15.400 ( 17.407 10.050 0.493) 20.106 15.497 ( 21.303 12.299 -4.433) 24.995 15.497 ( 21.303 12.299 4.433) 24.995 18.421 ( 2.482 1.433 -0.065) 2.867 18.421 ( 2.482 1.433 0.065) 2.867 18.442 ( 4.784 2.762 -0.091) 5.525 18.442 ( 4.784 2.762 0.091) 5.525 19.175 ( 7.212 4.164 -8.937) 12.215 19.175 ( 7.212 4.164 8.937) 12.215 20.594 ( -26.336 -15.205 -7.202) 31.252 20.594 ( -26.336 -15.205 7.202) 31.252 ======================= Grid point 186 (27/36) ======================= q-point: ( 0.22 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.265 ( 21.103 12.184 -14.270) 28.239 2.265 ( 21.103 12.184 14.270) 28.239 2.377 ( 24.014 13.865 -12.270) 30.323 2.377 ( 24.014 13.865 12.270) 30.323 3.486 ( 2.794 1.613 -14.385) 14.742 3.486 ( 2.794 1.613 14.385) 14.742 3.913 ( 14.202 8.199 -23.205) 28.415 3.913 ( 14.202 8.199 23.205) 28.415 4.176 ( 13.099 7.563 -8.475) 17.338 4.176 ( 13.099 7.563 8.475) 17.338 4.458 ( 14.194 8.195 -17.348) 23.866 4.458 ( 14.194 8.195 17.348) 23.866 4.996 ( 29.913 17.270 -1.695) 34.582 4.996 ( 29.913 17.270 1.695) 34.582 5.234 ( -17.830 -10.294 -0.291) 20.590 5.234 ( -17.830 -10.294 0.291) 20.590 5.374 ( -9.475 -5.470 -1.397) 11.029 5.374 ( -9.475 -5.470 1.397) 11.029 6.120 ( -19.084 -11.018 -14.938) 26.622 6.120 ( -19.084 -11.018 14.938) 26.622 6.440 ( -13.508 -7.799 -11.103) 19.146 6.440 ( -13.508 -7.799 11.103) 19.146 6.757 ( -0.995 -0.574 -11.133) 11.192 6.757 ( -0.995 -0.574 11.133) 11.192 6.967 ( -13.226 -7.636 -1.821) 15.380 6.967 ( -13.226 -7.636 1.821) 15.380 7.041 ( -18.941 -10.936 -2.789) 22.048 7.041 ( -18.941 -10.936 2.789) 22.048 7.398 ( -9.841 -5.682 -2.625) 11.662 7.398 ( -9.841 -5.682 2.625) 11.662 7.903 ( -3.104 -1.792 -3.865) 5.271 7.903 ( -3.104 -1.792 3.865) 5.271 8.876 ( 4.240 2.448 -0.294) 4.905 8.876 ( 4.240 2.448 0.294) 4.905 9.045 ( 8.147 4.704 -0.973) 9.458 9.045 ( 8.147 4.704 0.973) 9.458 9.185 ( 4.564 2.635 -4.895) 7.193 9.185 ( 4.564 2.635 4.895) 7.193 9.513 ( 4.535 2.618 -19.864) 20.542 9.513 ( 4.535 2.618 19.864) 20.542 9.824 ( -4.345 -2.508 -15.037) 15.852 9.824 ( -4.345 -2.508 15.037) 15.852 10.059 ( -4.346 -2.509 -6.907) 8.537 10.059 ( -4.346 -2.509 6.907) 8.537 10.159 ( -4.876 -2.815 -4.492) 7.202 10.159 ( -4.876 -2.815 4.492) 7.202 10.318 ( 5.390 3.112 -25.094) 25.854 10.318 ( 5.390 3.112 25.094) 25.854 10.761 ( -8.425 -4.864 -4.006) 10.521 10.761 ( -8.425 -4.864 4.006) 10.521 10.906 ( -1.638 -0.946 -3.923) 4.355 10.906 ( -1.638 -0.946 3.923) 4.355 11.207 ( -4.297 -2.481 -1.833) 5.290 11.207 ( -4.297 -2.481 1.833) 5.290 11.463 ( 1.971 1.138 -2.727) 3.552 11.463 ( 1.971 1.138 2.727) 3.552 11.740 ( -0.182 -0.105 -1.648) 1.661 11.740 ( -0.182 -0.105 1.648) 1.661 11.847 ( 1.604 0.926 -3.442) 3.909 11.847 ( 1.604 0.926 3.442) 3.909 12.916 ( -4.684 -2.704 -6.903) 8.769 12.916 ( -4.684 -2.704 6.903) 8.769 13.271 ( -9.273 -5.354 -5.827) 12.190 13.271 ( -9.273 -5.354 5.827) 12.190 13.389 ( -6.093 -3.518 -6.498) 9.577 13.389 ( -6.093 -3.518 6.498) 9.577 13.643 ( 4.380 2.529 -4.606) 6.841 13.643 ( 4.380 2.529 4.606) 6.841 13.839 ( 4.636 2.676 -6.267) 8.242 13.839 ( 4.636 2.676 6.267) 8.242 14.088 ( -2.289 -1.321 -8.702) 9.095 14.088 ( -2.289 -1.321 8.702) 9.095 14.388 ( -5.192 -2.998 -0.251) 6.001 14.388 ( -5.192 -2.998 0.251) 6.001 14.821 ( -6.067 -3.503 -2.114) 7.318 14.821 ( -6.067 -3.503 2.114) 7.318 14.927 ( -5.269 -3.042 -7.682) 9.799 14.927 ( -5.269 -3.042 7.682) 9.799 15.730 ( 10.736 6.198 -2.824) 12.714 15.730 ( 10.736 6.198 2.824) 12.714 16.090 ( 26.028 15.027 -6.835) 30.822 16.090 ( 26.028 15.027 6.835) 30.822 18.482 ( 1.972 1.139 -0.615) 2.359 18.482 ( 1.972 1.139 0.615) 2.359 18.611 ( 8.473 4.892 -0.370) 9.790 18.611 ( 8.473 4.892 0.370) 9.790 19.257 ( -3.759 -2.170 -16.015) 16.593 19.257 ( -3.759 -2.170 16.015) 16.593 19.956 ( -21.313 -12.305 -9.563) 26.403 19.956 ( -21.313 -12.305 9.563) 26.403 ======================= Grid point 188 (28/36) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.821 ( 24.222 13.984 -5.808) 28.565 2.821 ( 24.222 13.984 5.808) 28.565 2.965 ( 23.653 13.656 -5.549) 27.870 2.965 ( 23.653 13.656 5.549) 27.870 3.556 ( 2.583 1.491 -15.301) 15.589 3.556 ( 2.583 1.491 15.301) 15.589 4.053 ( 0.603 0.348 -5.924) 5.965 4.053 ( 0.603 0.348 5.924) 5.965 4.487 ( 5.466 3.156 -3.837) 7.387 4.487 ( 5.466 3.156 3.837) 7.387 4.714 ( -13.734 -7.929 -6.958) 17.318 4.714 ( -13.734 -7.929 6.958) 17.318 4.820 ( -6.505 -3.756 -1.299) 7.623 4.820 ( -6.505 -3.756 1.299) 7.623 5.007 ( 9.618 5.553 -9.936) 14.902 5.007 ( 9.618 5.553 9.936) 14.902 5.687 ( -13.272 -7.663 -13.110) 20.168 5.687 ( -13.272 -7.663 13.110) 20.168 6.004 ( 16.618 9.594 -5.670) 20.009 6.004 ( 16.618 9.594 5.670) 20.009 6.112 ( -0.057 -0.033 -3.637) 3.638 6.112 ( -0.057 -0.033 3.637) 3.638 6.388 ( -23.088 -13.330 -0.694) 26.669 6.388 ( -23.088 -13.330 0.694) 26.669 6.695 ( -9.011 -5.203 -15.549) 18.709 6.695 ( -9.011 -5.203 15.549) 18.709 6.941 ( 12.316 7.111 -5.112) 15.113 6.941 ( 12.316 7.111 5.112) 15.113 7.238 ( -5.830 -3.366 -2.736) 7.267 7.238 ( -5.830 -3.366 2.736) 7.267 7.843 ( -1.901 -1.098 -0.245) 2.209 7.843 ( -1.901 -1.098 0.245) 2.209 8.918 ( -5.827 -3.364 -3.769) 7.712 8.918 ( -5.827 -3.364 3.769) 7.712 9.154 ( 0.226 0.131 -6.742) 6.747 9.154 ( 0.226 0.131 6.742) 6.747 9.321 ( 7.891 4.556 -1.845) 9.297 9.321 ( 7.891 4.556 1.845) 9.297 9.529 ( 2.231 1.288 -6.604) 7.089 9.529 ( 2.231 1.288 6.604) 7.089 9.695 ( -6.603 -3.812 -6.316) 9.901 9.695 ( -6.603 -3.812 6.316) 9.901 9.999 ( -3.110 -1.795 -10.199) 10.813 9.999 ( -3.110 -1.795 10.199) 10.813 10.083 ( -0.742 -0.428 -10.956) 10.989 10.083 ( -0.742 -0.428 10.956) 10.989 10.342 ( -4.410 -2.546 -19.248) 19.910 10.342 ( -4.410 -2.546 19.248) 19.910 10.593 ( -3.075 -1.775 -11.063) 11.619 10.593 ( -3.075 -1.775 11.063) 11.619 10.850 ( -2.482 -1.433 -4.150) 5.044 10.850 ( -2.482 -1.433 4.150) 5.044 11.121 ( -2.807 -1.621 -2.029) 3.824 11.121 ( -2.807 -1.621 2.029) 3.824 11.492 ( 0.740 0.427 -2.417) 2.564 11.492 ( 0.740 0.427 2.417) 2.564 11.761 ( 1.470 0.849 -0.074) 1.699 11.761 ( 1.470 0.849 0.074) 1.699 11.869 ( 0.139 0.080 -5.262) 5.264 11.869 ( 0.139 0.080 5.262) 5.264 12.828 ( -2.589 -1.495 -6.264) 6.941 12.828 ( -2.589 -1.495 6.264) 6.941 13.046 ( -7.536 -4.351 -5.680) 10.392 13.046 ( -7.536 -4.351 5.680) 10.392 13.315 ( -1.304 -0.753 -1.311) 1.996 13.315 ( -1.304 -0.753 1.311) 1.996 13.742 ( 3.710 2.142 -2.301) 4.863 13.742 ( 3.710 2.142 2.301) 4.863 13.905 ( 1.001 0.578 -2.043) 2.347 13.905 ( 1.001 0.578 2.043) 2.347 14.114 ( 3.091 1.785 -4.502) 5.745 14.114 ( 3.091 1.785 4.502) 5.745 14.308 ( -1.560 -0.901 -0.095) 1.804 14.308 ( -1.560 -0.901 0.095) 1.804 14.659 ( -7.241 -4.181 -1.358) 8.471 14.659 ( -7.241 -4.181 1.358) 8.471 14.837 ( -2.279 -1.316 -11.418) 11.717 14.837 ( -2.279 -1.316 11.418) 11.717 15.923 ( 5.451 3.147 -5.226) 8.182 15.923 ( 5.451 3.147 5.226) 8.182 16.726 ( 26.482 15.289 -10.589) 32.361 16.726 ( 26.482 15.289 10.589) 32.361 18.454 ( -8.104 -4.679 -5.990) 11.111 18.454 ( -8.104 -4.679 5.990) 11.111 18.716 ( -4.341 -2.506 -8.075) 9.504 18.716 ( -4.341 -2.506 8.075) 9.504 19.080 ( 0.824 0.476 -12.274) 12.311 19.080 ( 0.824 0.476 12.274) 12.311 19.670 ( -6.105 -3.525 -1.408) 7.189 19.670 ( -6.105 -3.525 1.408) 7.189 ======================= Grid point 190 (29/36) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.347 ( 15.519 8.960 -15.521) 23.707 3.347 ( 15.519 8.960 15.521) 23.707 3.512 ( 22.295 12.872 -8.521) 27.118 3.512 ( 22.295 12.872 8.521) 27.118 3.578 ( -0.788 -0.455 -16.276) 16.302 3.578 ( -0.788 -0.455 16.276) 16.302 4.048 ( -0.901 -0.520 -3.861) 3.999 4.048 ( -0.901 -0.520 3.861) 3.999 4.146 ( -21.142 -12.206 -7.544) 25.552 4.146 ( -21.142 -12.206 7.544) 25.552 4.328 ( -11.627 -6.713 -6.708) 15.009 4.328 ( -11.627 -6.713 6.708) 15.009 5.069 ( 14.769 8.527 -0.726) 17.069 5.069 ( 14.769 8.527 0.726) 17.069 5.212 ( 3.375 1.948 -11.738) 12.368 5.212 ( 3.375 1.948 11.738) 12.368 5.524 ( -2.398 -1.384 -3.472) 4.441 5.524 ( -2.398 -1.384 3.472) 4.441 5.746 ( -10.483 -6.053 -3.930) 12.727 5.746 ( -10.483 -6.053 3.930) 12.727 5.833 ( -14.750 -8.516 -5.738) 17.972 5.833 ( -14.750 -8.516 5.738) 17.972 6.545 ( 1.782 1.029 -19.760) 19.867 6.545 ( 1.782 1.029 19.760) 19.867 6.681 ( 13.040 7.529 -8.437) 17.260 6.681 ( 13.040 7.529 8.437) 17.260 7.016 ( -11.580 -6.686 -7.711) 15.436 7.016 ( -11.580 -6.686 7.711) 15.436 7.504 ( 24.727 14.276 -0.997) 28.569 7.504 ( 24.727 14.276 0.997) 28.569 7.844 ( 5.114 2.953 -2.871) 6.567 7.844 ( 5.114 2.953 2.871) 6.567 8.472 ( -25.568 -14.762 -6.261) 30.180 8.472 ( -25.568 -14.762 6.261) 30.180 9.270 ( 7.595 4.385 -2.115) 9.021 9.270 ( 7.595 4.385 2.115) 9.021 9.485 ( -3.557 -2.054 -3.865) 5.640 9.485 ( -3.557 -2.054 3.865) 5.640 9.532 ( 2.317 1.338 -3.503) 4.408 9.532 ( 2.317 1.338 3.503) 4.408 9.618 ( 1.559 0.900 -0.666) 1.920 9.618 ( 1.559 0.900 0.666) 1.920 9.916 ( -2.407 -1.390 -10.382) 10.747 9.916 ( -2.407 -1.390 10.382) 10.747 10.016 ( -4.298 -2.481 -6.330) 8.043 10.016 ( -4.298 -2.481 6.330) 8.043 10.274 ( 0.119 0.069 -17.428) 17.429 10.274 ( 0.119 0.069 17.428) 17.429 10.547 ( -1.665 -0.961 -14.643) 14.769 10.547 ( -1.665 -0.961 14.643) 14.769 10.817 ( -0.262 -0.151 -0.012) 0.303 10.817 ( -0.262 -0.151 0.012) 0.303 11.072 ( -1.148 -0.663 -1.481) 1.988 11.072 ( -1.148 -0.663 1.481) 1.988 11.504 ( 0.218 0.126 -1.949) 1.966 11.504 ( 0.218 0.126 1.949) 1.966 11.792 ( 0.816 0.471 -1.064) 1.421 11.792 ( 0.816 0.471 1.064) 1.421 11.862 ( -0.422 -0.243 -5.600) 5.621 11.862 ( -0.422 -0.243 5.600) 5.621 12.786 ( -0.954 -0.551 -5.790) 5.893 12.786 ( -0.954 -0.551 5.790) 5.893 12.930 ( -2.187 -1.262 -2.843) 3.802 12.930 ( -2.187 -1.262 2.843) 3.802 13.300 ( -0.233 -0.135 -1.606) 1.629 13.300 ( -0.233 -0.135 1.606) 1.629 13.826 ( 3.293 1.901 -0.059) 3.803 13.826 ( 3.293 1.901 0.059) 3.803 13.896 ( -1.692 -0.977 -1.144) 2.264 13.896 ( -1.692 -0.977 1.144) 2.264 14.181 ( 1.498 0.865 -3.731) 4.113 14.181 ( 1.498 0.865 3.731) 4.113 14.327 ( 3.710 2.142 -2.188) 4.810 14.327 ( 3.710 2.142 2.188) 4.810 14.480 ( -7.192 -4.153 -0.460) 8.318 14.480 ( -7.192 -4.153 0.460) 8.318 14.808 ( -0.419 -0.242 -12.365) 12.375 14.808 ( -0.419 -0.242 12.365) 12.375 16.004 ( 1.518 0.876 -6.948) 7.165 16.004 ( 1.518 0.876 6.948) 7.165 17.364 ( 26.330 15.202 -14.392) 33.638 17.364 ( 26.330 15.202 14.392) 33.638 17.991 ( -25.115 -14.500 -16.697) 33.463 17.991 ( -25.115 -14.500 16.697) 33.463 18.650 ( -0.496 -0.286 -3.550) 3.596 18.650 ( -0.496 -0.286 3.550) 3.596 19.273 ( 9.785 5.649 -3.017) 11.695 19.273 ( 9.785 5.649 3.017) 11.695 19.516 ( -7.296 -4.212 -1.954) 8.648 19.516 ( -7.296 -4.212 1.954) 8.648 ======================= Grid point 202 (30/36) ======================= q-point: ( 0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.134 ( 11.092 19.212 -27.663) 35.459 2.134 ( 11.092 19.212 27.663) 35.459 2.216 ( 12.879 22.307 -25.721) 36.400 2.216 ( 12.879 22.307 25.721) 36.400 3.468 ( 1.433 2.481 -14.300) 14.584 3.468 ( 1.433 2.481 14.300) 14.584 3.807 ( 11.292 19.558 -33.902) 40.735 3.807 ( 11.292 19.558 33.902) 40.735 4.081 ( 5.946 10.298 -9.184) 15.025 4.081 ( 5.946 10.298 9.184) 15.025 4.378 ( 6.246 10.818 -12.447) 17.634 4.378 ( 6.246 10.818 12.447) 17.634 4.797 ( 19.741 34.192 -3.718) 39.656 4.797 ( 19.741 34.192 3.718) 39.656 5.396 ( -9.882 -17.116 -1.942) 19.860 5.396 ( -9.882 -17.116 1.942) 19.860 5.402 ( -8.598 -14.892 -2.964) 17.450 5.402 ( -8.598 -14.892 2.964) 17.450 6.363 ( -7.982 -13.826 -16.963) 23.294 6.363 ( -7.982 -13.826 16.963) 23.294 6.366 ( -9.566 -16.569 -12.929) 23.091 6.366 ( -9.566 -16.569 12.929) 23.091 6.852 ( -1.510 -2.616 -8.961) 9.456 6.852 ( -1.510 -2.616 8.961) 9.456 6.975 ( -4.593 -7.956 -5.467) 10.690 6.975 ( -4.593 -7.956 5.467) 10.690 7.183 ( -12.506 -21.662 -4.401) 25.397 7.183 ( -12.506 -21.662 4.401) 25.397 7.473 ( -6.493 -11.247 -2.182) 13.169 7.473 ( -6.493 -11.247 2.182) 13.169 7.934 ( -1.492 -2.585 -5.394) 6.165 7.934 ( -1.492 -2.585 5.394) 6.165 8.845 ( 2.278 3.946 -6.462) 7.907 8.845 ( 2.278 3.946 6.462) 7.907 8.985 ( 4.005 6.937 -10.175) 12.950 8.985 ( 4.005 6.937 10.175) 12.950 9.150 ( 2.121 3.673 -5.862) 7.236 9.150 ( 2.121 3.673 5.862) 7.236 9.480 ( 5.794 10.035 -20.739) 23.757 9.480 ( 5.794 10.035 20.739) 23.757 9.883 ( -0.336 -0.582 -18.945) 18.957 9.883 ( -0.336 -0.582 18.945) 18.957 10.064 ( -4.826 -8.359 -1.241) 9.731 10.064 ( -4.826 -8.359 1.241) 9.731 10.217 ( -2.706 -4.688 -2.400) 5.921 10.217 ( -2.706 -4.688 2.400) 5.921 10.255 ( 3.199 5.542 -23.416) 24.275 10.255 ( 3.199 5.542 23.416) 24.275 10.827 ( -3.732 -6.465 -5.511) 9.279 10.827 ( -3.732 -6.465 5.511) 9.279 10.902 ( -0.837 -1.449 -6.626) 6.834 10.902 ( -0.837 -1.449 6.626) 6.834 11.284 ( -0.435 -0.753 -3.546) 3.651 11.284 ( -0.435 -0.753 3.546) 3.651 11.386 ( -1.282 -2.220 -1.507) 2.974 11.386 ( -1.282 -2.220 1.507) 2.974 11.781 ( 0.779 1.350 -4.372) 4.641 11.781 ( 0.779 1.350 4.372) 4.641 11.809 ( -0.020 -0.034 -1.534) 1.535 11.809 ( -0.020 -0.034 1.534) 1.535 12.950 ( -2.913 -5.045 -6.868) 9.006 12.950 ( -2.913 -5.045 6.868) 9.006 13.358 ( -6.471 -11.209 -6.001) 14.266 13.358 ( -6.471 -11.209 6.001) 14.266 13.367 ( -1.997 -3.459 -6.459) 7.594 13.367 ( -1.997 -3.459 6.459) 7.594 13.714 ( 3.230 5.594 -8.417) 10.610 13.714 ( 3.230 5.594 8.417) 10.610 13.743 ( 1.710 2.962 -5.659) 6.612 13.743 ( 1.710 2.962 5.659) 6.612 14.112 ( -3.104 -5.377 -9.147) 11.055 14.112 ( -3.104 -5.377 9.147) 11.055 14.417 ( -3.735 -6.469 -1.595) 7.638 14.417 ( -3.735 -6.469 1.595) 7.638 14.872 ( -2.663 -4.612 -3.072) 6.148 14.872 ( -2.663 -4.612 3.072) 6.148 14.934 ( -4.950 -8.574 -4.853) 11.026 14.934 ( -4.950 -8.574 4.853) 11.026 15.793 ( 11.675 20.221 -3.050) 23.548 15.793 ( 11.675 20.221 3.050) 23.548 15.808 ( 11.153 19.318 -7.364) 23.491 15.808 ( 11.153 19.318 7.364) 23.491 18.496 ( 2.499 4.328 -0.323) 5.008 18.496 ( 2.499 4.328 0.323) 5.008 18.529 ( 3.619 6.268 -0.739) 7.275 18.529 ( 3.619 6.268 0.739) 7.275 19.262 ( 0.484 0.838 -12.719) 12.756 19.262 ( 0.484 0.838 12.719) 12.756 20.111 ( -14.752 -25.552 -11.438) 31.644 20.111 ( -14.752 -25.552 11.438) 31.644 ======================= Grid point 204 (31/36) ======================= q-point: ( 0.22 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.596 ( 17.732 18.172 -19.500) 32.014 2.596 ( 17.732 18.172 19.500) 32.014 2.743 ( 18.891 20.344 -18.035) 33.106 2.743 ( 18.891 20.344 18.035) 33.106 3.531 ( 2.309 2.579 -14.845) 15.243 3.531 ( 2.309 2.579 14.845) 15.243 4.045 ( 2.188 3.236 -8.012) 8.913 4.045 ( 2.188 3.236 8.012) 8.913 4.347 ( 11.268 8.117 -7.446) 15.758 4.347 ( 11.268 8.117 7.446) 15.758 4.723 ( 9.859 11.280 -13.023) 19.851 4.723 ( 9.859 11.280 13.023) 19.851 4.930 ( -14.359 -12.209 -3.398) 19.152 4.930 ( -14.359 -12.209 3.398) 19.152 5.004 ( -8.324 -15.010 -0.601) 17.174 5.004 ( -8.324 -15.010 0.601) 17.174 5.729 ( 25.134 32.777 -2.342) 41.370 5.729 ( 25.134 32.777 2.342) 41.370 5.933 ( -15.175 -5.360 -11.469) 19.762 5.933 ( -15.175 -5.360 11.469) 19.762 6.136 ( -4.450 -17.516 -8.779) 20.092 6.136 ( -4.450 -17.516 8.779) 20.092 6.591 ( -18.665 -18.284 -7.086) 27.072 6.591 ( -18.665 -18.284 7.086) 27.072 6.702 ( -7.205 -18.092 -10.249) 22.006 6.702 ( -7.205 -18.092 10.249) 22.006 6.922 ( 1.407 5.428 -6.155) 8.326 6.922 ( 1.407 5.428 6.155) 8.326 7.311 ( -4.092 -2.067 -1.971) 4.990 7.311 ( -4.092 -2.067 1.971) 4.990 7.891 ( -2.171 0.542 -3.379) 4.052 7.891 ( -2.171 0.542 3.379) 4.052 8.935 ( 1.869 3.343 -4.743) 6.096 8.935 ( 1.869 3.343 4.743) 6.096 9.145 ( 4.649 4.568 -7.161) 9.683 9.145 ( 4.649 4.568 7.161) 9.683 9.248 ( 4.741 3.068 -7.766) 9.602 9.248 ( 4.741 3.068 7.766) 9.602 9.573 ( -3.117 2.269 -16.210) 16.662 9.573 ( -3.117 2.269 16.210) 16.662 9.786 ( -8.566 -1.861 -8.707) 12.355 9.786 ( -8.566 -1.861 8.707) 12.355 9.950 ( 3.225 -7.125 -8.774) 11.754 9.950 ( 3.225 -7.125 8.774) 11.754 10.111 ( -3.850 -2.651 -3.875) 6.072 10.111 ( -3.850 -2.651 3.875) 6.072 10.326 ( 0.441 -3.858 -21.321) 21.672 10.326 ( 0.441 -3.858 21.321) 21.672 10.677 ( -5.513 -1.405 -8.692) 10.388 10.677 ( -5.513 -1.405 8.692) 10.388 10.873 ( -0.802 -1.600 -6.375) 6.622 10.873 ( -0.802 -1.600 6.375) 6.622 11.215 ( -6.853 2.832 -2.761) 7.913 11.215 ( -6.853 2.832 2.761) 7.913 11.400 ( 6.142 -5.320 -3.092) 8.694 11.400 ( 6.142 -5.320 3.092) 8.694 11.771 ( -1.911 1.084 -1.180) 2.494 11.771 ( -1.911 1.084 1.180) 2.494 11.836 ( 2.219 -1.666 -4.919) 5.648 11.836 ( 2.219 -1.666 4.919) 5.648 12.853 ( -2.715 -3.202 -6.981) 8.146 12.853 ( -2.715 -3.202 6.981) 8.146 13.122 ( -7.158 -7.633 -6.172) 12.149 13.122 ( -7.158 -7.633 6.172) 12.149 13.296 ( -0.980 -4.798 -2.038) 5.304 13.296 ( -0.980 -4.798 2.038) 5.304 13.765 ( -0.781 6.813 -3.788) 7.834 13.765 ( -0.781 6.813 3.788) 7.834 13.868 ( 5.060 1.246 -4.683) 7.006 13.868 ( 5.060 1.246 4.683) 7.006 14.082 ( 1.398 0.857 -7.534) 7.710 14.082 ( 1.398 0.857 7.534) 7.710 14.324 ( -1.667 -2.260 -2.973) 4.089 14.324 ( -1.667 -2.260 2.973) 4.089 14.728 ( -6.348 -5.442 -2.635) 8.767 14.728 ( -6.348 -5.442 2.635) 8.767 14.797 ( -0.853 -8.174 -7.784) 11.320 14.797 ( -0.853 -8.174 7.784) 11.320 16.048 ( -2.248 22.051 -6.838) 23.196 16.048 ( -2.248 22.051 6.838) 23.196 16.379 ( 26.751 11.914 -8.856) 30.594 16.379 ( 26.751 11.914 8.856) 30.594 18.529 ( -3.708 0.293 -3.244) 4.935 18.529 ( -3.708 0.293 3.244) 4.935 18.699 ( 5.962 3.962 -2.202) 7.489 18.699 ( 5.962 3.962 2.202) 7.489 19.104 ( -7.858 -10.995 -20.418) 24.485 19.104 ( -7.858 -10.995 20.418) 24.485 19.735 ( -6.684 -7.266 -2.689) 10.233 19.735 ( -6.684 -7.266 2.689) 10.233 ======================= Grid point 206 (32/36) ======================= q-point: ( 0.33 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.130 ( 20.938 14.538 -12.486) 28.384 3.130 ( 20.938 14.538 12.486) 28.384 3.263 ( 17.719 13.926 -14.761) 26.940 3.263 ( 17.719 13.926 14.761) 26.940 3.587 ( 0.781 1.447 -16.428) 16.510 3.587 ( 0.781 1.447 16.428) 16.510 4.055 ( -0.876 -0.237 -4.943) 5.026 4.055 ( -0.876 -0.237 4.943) 5.026 4.325 ( -13.998 -15.993 -4.256) 21.676 4.325 ( -13.998 -15.993 4.256) 21.676 4.449 ( -13.621 -15.507 -7.556) 21.979 4.449 ( -13.621 -15.507 7.556) 21.979 4.844 ( 14.862 6.163 -3.853) 16.544 4.844 ( 14.862 6.163 3.853) 16.544 5.204 ( 5.381 8.831 -4.926) 11.455 5.204 ( 5.381 8.831 4.926) 11.455 5.574 ( -8.044 -3.723 -7.070) 11.338 5.574 ( -8.044 -3.723 7.070) 11.338 5.820 ( -9.116 -15.389 -5.417) 18.689 5.820 ( -9.116 -15.389 5.417) 18.689 6.030 ( -18.169 -12.974 -8.961) 24.057 6.030 ( -18.169 -12.974 8.961) 24.057 6.412 ( 7.602 -2.756 -15.165) 17.186 6.412 ( 7.602 -2.756 15.165) 17.186 6.605 ( 9.344 10.761 -5.990) 15.460 6.605 ( 9.344 10.761 5.990) 15.460 7.174 ( -5.768 2.555 -5.264) 8.216 7.174 ( -5.768 2.555 5.264) 8.216 7.292 ( 17.718 20.980 -2.501) 27.575 7.292 ( 17.718 20.980 2.501) 27.575 7.871 ( -1.503 4.011 -3.077) 5.274 7.871 ( -1.503 4.011 3.077) 5.274 8.817 ( -20.060 -3.944 -8.278) 22.057 8.817 ( -20.060 -3.944 8.278) 22.057 9.213 ( 3.183 4.150 -4.640) 6.992 9.213 ( 3.183 4.150 4.640) 6.992 9.404 ( 8.459 1.494 -6.728) 10.911 9.404 ( 8.459 1.494 6.728) 10.911 9.542 ( -1.131 -1.822 -5.503) 5.907 9.542 ( -1.131 -1.822 5.503) 5.907 9.628 ( -4.489 -1.009 -4.838) 6.676 9.628 ( -4.489 -1.009 4.838) 6.676 9.910 ( -1.000 -6.408 -7.498) 9.914 9.910 ( -1.000 -6.408 7.498) 9.914 10.043 ( -1.932 -3.447 -8.561) 9.429 10.043 ( -1.932 -3.447 8.561) 9.429 10.228 ( 0.138 -7.156 -14.960) 16.584 10.228 ( 0.138 -7.156 14.960) 16.584 10.616 ( -4.166 3.067 -14.209) 15.122 10.616 ( -4.166 3.067 14.209) 15.122 10.853 ( -0.814 1.542 -4.016) 4.379 10.853 ( -0.814 1.542 4.016) 4.379 11.134 ( -4.838 2.529 -2.483) 5.997 11.134 ( -4.838 2.529 2.483) 5.997 11.457 ( 3.990 -2.446 -3.916) 6.102 11.457 ( 3.990 -2.446 3.916) 6.102 11.758 ( 1.149 -1.906 -2.011) 3.000 11.758 ( 1.149 -1.906 2.011) 3.000 11.835 ( 0.698 -3.134 -6.989) 7.691 11.835 ( 0.698 -3.134 6.989) 7.691 12.794 ( -0.973 -1.478 -5.814) 6.077 12.794 ( -0.973 -1.478 5.814) 6.077 12.955 ( -4.289 -4.099 -4.258) 7.302 12.955 ( -4.289 -4.099 4.258) 7.302 13.245 ( 1.639 -6.005 -2.623) 6.755 13.245 ( 1.639 -6.005 2.623) 6.755 13.832 ( 0.711 5.699 -1.631) 5.971 13.832 ( 0.711 5.699 1.631) 5.971 13.931 ( -0.180 2.335 -1.296) 2.677 13.931 ( -0.180 2.335 1.296) 2.677 14.152 ( 3.684 2.303 -2.333) 4.932 14.152 ( 3.684 2.303 2.333) 4.932 14.300 ( 0.339 -0.006 -2.966) 2.985 14.300 ( 0.339 -0.006 2.966) 2.985 14.548 ( -6.584 -6.243 -1.095) 9.139 14.548 ( -6.584 -6.243 1.095) 9.139 14.725 ( 2.310 -8.012 -10.688) 13.556 14.725 ( 2.310 -8.012 10.688) 13.556 16.181 ( -6.819 19.546 -9.010) 22.577 16.181 ( -6.819 19.546 9.010) 22.577 16.997 ( 28.411 10.294 -12.734) 32.792 16.997 ( 28.411 10.294 12.734) 32.792 18.213 ( -18.770 -18.944 -16.382) 31.298 18.213 ( -18.770 -18.944 16.382) 31.298 18.728 ( -3.964 5.821 -4.571) 8.396 18.728 ( -3.964 5.821 4.571) 8.396 19.125 ( 10.987 2.827 -5.138) 12.455 19.125 ( 10.987 2.827 5.138) 12.455 19.582 ( -5.606 -5.447 -2.633) 8.248 19.582 ( -5.606 -5.447 2.633) 8.248 ======================= Grid point 208 (33/36) ======================= q-point: ( 0.44 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.469 ( -0.567 0.981 -19.278) 19.312 3.469 ( -0.567 0.981 19.278) 19.312 3.560 ( -0.737 1.277 -17.550) 17.612 3.560 ( -0.737 1.277 17.550) 17.612 3.705 ( 2.255 -3.906 -11.073) 11.956 3.705 ( 2.255 -3.906 11.073) 11.956 3.845 ( 2.235 -3.870 -12.875) 13.629 3.845 ( 2.235 -3.870 12.875) 13.629 4.102 ( -1.214 2.102 -5.995) 6.468 4.102 ( -1.214 2.102 5.995) 6.468 4.196 ( 3.002 -5.199 -9.693) 11.402 4.196 ( 3.002 -5.199 9.693) 11.402 5.157 ( -0.396 0.686 -14.489) 14.511 5.157 ( -0.396 0.686 14.489) 14.511 5.245 ( 2.484 -4.302 -3.287) 5.957 5.245 ( 2.484 -4.302 3.287) 5.957 5.415 ( 1.730 -2.996 -2.916) 4.525 5.415 ( 1.730 -2.996 2.916) 4.525 5.639 ( 1.986 -3.440 -7.806) 8.758 5.639 ( 1.986 -3.440 7.806) 8.758 5.776 ( -1.404 2.432 -10.719) 11.081 5.776 ( -1.404 2.432 10.719) 11.081 6.432 ( 5.360 -9.283 -19.444) 22.203 6.432 ( 5.360 -9.283 19.444) 22.203 6.874 ( -2.572 4.455 -10.287) 11.502 6.874 ( -2.572 4.455 10.287) 11.502 6.989 ( -4.456 7.717 -4.844) 10.142 6.989 ( -4.456 7.717 4.844) 10.142 7.710 ( -2.396 4.149 -4.146) 6.336 7.710 ( -2.396 4.149 4.146) 6.336 8.097 ( -7.544 13.066 -5.778) 16.156 8.097 ( -7.544 13.066 5.778) 16.156 8.311 ( -3.834 6.641 -3.261) 8.333 8.311 ( -3.834 6.641 3.261) 8.333 9.348 ( -0.451 0.782 -2.688) 2.836 9.348 ( -0.451 0.782 2.688) 2.836 9.402 ( 1.919 -3.324 -4.434) 5.865 9.402 ( 1.919 -3.324 4.434) 5.865 9.533 ( 1.191 -2.063 -7.756) 8.113 9.533 ( 1.191 -2.063 7.756) 8.113 9.620 ( 0.332 -0.574 -2.670) 2.751 9.620 ( 0.332 -0.574 2.670) 2.751 9.852 ( 2.506 -4.341 -11.044) 12.128 9.852 ( 2.506 -4.341 11.044) 12.128 9.973 ( 0.568 -0.984 -5.231) 5.353 9.973 ( 0.568 -0.984 5.231) 5.353 10.215 ( 3.317 -5.745 -16.182) 17.489 10.215 ( 3.317 -5.745 16.182) 17.489 10.585 ( -2.552 4.420 -14.040) 14.939 10.585 ( -2.552 4.420 14.040) 14.939 10.861 ( -1.826 3.163 -4.407) 5.724 10.861 ( -1.826 3.163 4.407) 5.724 11.101 ( -1.869 3.237 -3.598) 5.188 11.101 ( -1.869 3.237 3.598) 5.188 11.481 ( 0.979 -1.695 -4.171) 4.607 11.481 ( 0.979 -1.695 4.171) 4.607 11.766 ( 1.736 -3.007 -2.452) 4.251 11.766 ( 1.736 -3.007 2.452) 4.251 11.816 ( 2.130 -3.690 -8.134) 9.182 11.816 ( 2.130 -3.690 8.134) 9.182 12.781 ( -0.218 0.377 -5.707) 5.724 12.781 ( -0.218 0.377 5.707) 5.724 12.891 ( 1.222 -2.116 -2.818) 3.730 12.891 ( 1.222 -2.116 2.818) 3.730 13.229 ( 3.594 -6.225 -4.187) 8.318 13.229 ( 3.594 -6.225 4.187) 8.318 13.887 ( -1.612 2.791 -0.592) 3.277 13.887 ( -1.612 2.791 0.592) 3.277 13.924 ( -2.325 4.028 -1.173) 4.796 13.924 ( -2.325 4.028 1.173) 4.796 14.208 ( -0.969 1.678 -5.966) 6.272 14.208 ( -0.969 1.678 5.966) 6.272 14.354 ( 0.867 -1.502 -3.053) 3.511 14.354 ( 0.867 -1.502 3.053) 3.511 14.393 ( 1.111 -1.924 -0.390) 2.256 14.393 ( 1.111 -1.924 0.390) 2.256 14.706 ( 4.458 -7.722 -11.476) 14.533 14.706 ( 4.458 -7.722 11.476) 14.533 16.220 ( -10.225 17.710 -9.965) 22.748 16.220 ( -10.225 17.710 9.965) 22.748 17.612 ( 3.263 -5.652 -17.031) 18.239 17.612 ( 3.262 -5.652 17.031) 18.239 17.624 ( 3.485 -6.036 -15.520) 17.014 17.624 ( 3.486 -6.036 15.520) 17.014 18.725 ( -4.153 7.193 -3.351) 8.956 18.725 ( -4.153 7.193 3.351) 8.956 19.334 ( 1.314 -2.276 -2.644) 3.728 19.334 ( 1.314 -2.276 2.644) 3.728 19.421 ( 1.398 -2.421 -3.636) 4.586 19.421 ( 1.398 -2.421 3.636) 4.586 ======================= Grid point 224 (34/36) ======================= q-point: ( 0.22 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.995 ( 11.439 19.812 -18.437) 29.382 2.995 ( 11.439 19.812 18.437) 29.382 3.177 ( 11.310 19.590 -19.960) 30.168 3.177 ( 11.310 19.590 19.960) 30.168 3.586 ( 1.401 2.427 -16.037) 16.280 3.586 ( 1.401 2.427 16.037) 16.280 4.065 ( -0.405 -0.702 -5.116) 5.180 4.065 ( -0.405 -0.702 5.116) 5.180 4.352 ( -8.530 -14.774 -2.389) 17.226 4.352 ( -8.530 -14.774 2.389) 17.226 4.489 ( -10.734 -18.592 -8.503) 23.091 4.489 ( -10.734 -18.592 8.503) 23.091 4.741 ( 3.062 5.304 -5.076) 7.954 4.741 ( 3.062 5.304 5.076) 7.954 5.197 ( 8.221 14.239 -2.403) 16.617 5.197 ( 8.221 14.239 2.403) 16.617 5.683 ( -7.625 -13.207 -4.248) 15.831 5.683 ( -7.625 -13.207 4.248) 15.831 5.774 ( -8.977 -15.549 -10.421) 20.759 5.774 ( -8.977 -15.549 10.421) 20.759 6.200 ( -11.041 -19.124 -16.122) 27.342 6.200 ( -11.041 -19.124 16.122) 27.342 6.259 ( -1.655 -2.866 -14.648) 15.017 6.259 ( -1.655 -2.866 14.648) 15.017 6.570 ( 11.288 19.552 -4.232) 22.969 6.570 ( 11.288 19.552 4.232) 22.969 7.216 ( 14.760 25.565 -2.809) 29.653 7.216 ( 14.760 25.565 2.809) 29.653 7.279 ( -1.229 -2.129 -6.761) 7.194 7.279 ( -1.229 -2.129 6.761) 7.194 7.916 ( 1.181 2.046 -5.540) 6.023 7.916 ( 1.181 2.046 5.540) 6.023 9.005 ( 0.905 1.568 -7.002) 7.232 9.005 ( 0.905 1.568 7.002) 7.232 9.211 ( -0.210 -0.364 -9.378) 9.387 9.211 ( -0.210 -0.364 9.378) 9.387 9.298 ( 1.584 2.743 -8.513) 9.083 9.298 ( 1.584 2.743 8.513) 9.083 9.562 ( -1.437 -2.490 -10.256) 10.651 9.562 ( -1.437 -2.490 10.256) 10.651 9.737 ( -3.302 -5.719 -9.030) 11.187 9.737 ( -3.302 -5.719 9.030) 11.187 9.811 ( -1.982 -3.433 -4.956) 6.346 9.811 ( -1.982 -3.433 4.956) 6.346 10.040 ( -1.897 -3.285 -6.840) 7.822 10.040 ( -1.897 -3.285 6.840) 7.822 10.175 ( -4.842 -8.386 -12.101) 15.499 10.175 ( -4.842 -8.386 12.101) 15.499 10.701 ( 1.069 1.851 -15.395) 15.543 10.701 ( 1.069 1.851 15.395) 15.543 10.847 ( -0.280 -0.485 -6.505) 6.530 10.847 ( -0.280 -0.485 6.505) 6.530 11.256 ( -1.649 -2.857 -2.125) 3.924 11.256 ( -1.649 -2.857 2.125) 3.924 11.346 ( 2.481 4.297 -3.554) 6.104 11.346 ( 2.481 4.297 3.554) 6.104 11.740 ( -1.956 -3.388 -1.147) 4.077 11.740 ( -1.956 -3.388 1.147) 4.077 11.803 ( -1.042 -1.805 -7.622) 7.902 11.803 ( -1.042 -1.805 7.622) 7.902 12.793 ( -1.116 -1.933 -6.092) 6.488 12.793 ( -1.116 -1.933 6.092) 6.488 12.987 ( -3.098 -5.367 -5.709) 8.426 12.987 ( -3.098 -5.367 5.709) 8.426 13.178 ( -3.515 -6.088 -3.203) 7.725 13.178 ( -3.515 -6.088 3.203) 7.725 13.884 ( 2.474 4.286 -2.577) 5.579 13.884 ( 2.474 4.286 2.577) 5.579 13.924 ( 2.321 4.020 -3.081) 5.572 13.924 ( 2.321 4.020 3.081) 5.572 14.127 ( 2.049 3.548 -5.181) 6.605 14.127 ( 2.049 3.548 5.181) 6.605 14.298 ( -0.322 -0.558 -5.585) 5.622 14.298 ( -0.322 -0.558 5.585) 5.622 14.596 ( -4.552 -7.884 -2.403) 9.416 14.596 ( -4.552 -7.884 2.403) 9.416 14.633 ( -3.467 -6.005 -8.091) 10.655 14.633 ( -3.467 -6.005 8.091) 10.655 16.566 ( 9.671 16.750 -10.040) 21.792 16.566 ( 9.671 16.750 10.040) 21.792 16.580 ( 9.763 16.910 -12.493) 23.180 16.580 ( 9.763 16.910 12.493) 23.180 18.283 ( -12.994 -22.507 -16.568) 30.821 18.283 ( -12.994 -22.507 16.568) 30.821 18.843 ( 4.618 7.999 -2.004) 9.451 18.843 ( 4.618 7.999 2.004) 9.451 18.992 ( 1.242 2.151 -9.127) 9.458 18.992 ( 1.242 2.151 9.127) 9.458 19.605 ( -3.870 -6.703 -3.384) 8.447 19.605 ( -3.870 -6.703 3.384) 8.447 ======================= Grid point 226 (35/36) ======================= q-point: ( 0.33 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.404 ( 12.856 11.329 -14.473) 22.430 3.404 ( 12.856 11.329 14.473) 22.430 3.499 ( 8.547 7.487 -19.370) 22.457 3.499 ( 8.547 7.487 19.370) 22.457 3.616 ( -0.474 1.198 -17.209) 17.257 3.616 ( -0.474 1.198 17.209) 17.257 3.935 ( -13.804 -13.408 -11.081) 22.206 3.935 ( -13.804 -13.408 11.081) 22.206 4.052 ( 1.720 -7.123 -9.323) 11.858 4.052 ( 1.720 -7.123 9.323) 11.858 4.186 ( -5.530 -6.302 -10.346) 13.316 4.186 ( -5.530 -6.302 10.346) 13.316 5.000 ( 12.955 8.373 -3.398) 15.795 5.000 ( 12.955 8.373 3.398) 15.795 5.262 ( -5.627 -4.354 -13.494) 15.255 5.262 ( -5.627 -4.354 13.494) 15.255 5.439 ( -8.477 -11.547 -5.190) 15.236 5.439 ( -8.477 -11.547 5.190) 15.236 5.575 ( 2.402 -0.444 -10.529) 10.809 5.575 ( 2.402 -0.444 10.529) 10.809 5.860 ( -8.418 -6.727 -19.835) 22.573 5.860 ( -8.418 -6.727 19.835) 22.573 6.240 ( 4.648 -5.972 -17.867) 19.403 6.240 ( 4.648 -5.972 17.867) 19.403 6.908 ( 6.535 12.911 -7.654) 16.370 6.908 ( 6.535 12.911 7.654) 16.370 7.183 ( -7.615 -0.605 -7.879) 10.974 7.183 ( -7.615 -0.605 7.879) 10.974 7.751 ( 5.609 10.790 -6.830) 13.947 7.751 ( 5.609 10.790 6.830) 13.947 8.136 ( 16.409 27.606 -2.317) 32.198 8.136 ( 16.409 27.606 2.317) 32.198 8.781 ( -28.478 -0.052 -8.799) 29.806 8.781 ( -28.478 -0.052 8.799) 29.806 9.211 ( 8.651 -10.368 -8.011) 15.701 9.211 ( 8.651 -10.368 8.011) 15.701 9.374 ( 1.670 1.917 -5.483) 6.044 9.374 ( 1.670 1.917 5.483) 6.044 9.522 ( -0.168 0.123 -6.316) 6.319 9.522 ( -0.168 0.123 6.316) 6.319 9.620 ( -4.160 -1.456 -5.089) 6.733 9.620 ( -4.160 -1.456 5.089) 6.733 9.744 ( 2.247 -8.761 -8.245) 12.239 9.744 ( 2.247 -8.761 8.245) 12.239 9.980 ( -2.838 -1.676 -7.665) 8.344 9.980 ( -2.838 -1.676 7.665) 8.344 10.068 ( 3.344 -7.250 -11.501) 14.000 10.068 ( 3.344 -7.250 11.501) 14.000 10.705 ( -3.907 5.196 -13.626) 15.097 10.705 ( -3.907 5.196 13.626) 15.097 10.872 ( 2.723 -0.768 -6.776) 7.343 10.872 ( 2.723 -0.768 6.776) 7.343 11.192 ( -3.600 2.199 -4.076) 5.866 11.192 ( -3.600 2.199 4.076) 5.866 11.462 ( 2.519 4.116 -3.976) 6.253 11.462 ( 2.519 4.116 3.976) 6.253 11.682 ( 1.477 -4.641 -3.158) 5.804 11.682 ( 1.477 -4.641 3.158) 5.804 11.744 ( -0.542 -5.626 -7.317) 9.246 11.744 ( -0.542 -5.626 7.317) 9.246 12.792 ( 1.060 1.917 -5.187) 5.631 12.792 ( 1.060 1.917 5.187) 5.631 12.883 ( -3.817 -2.561 -5.194) 6.936 12.883 ( -3.817 -2.561 5.194) 6.936 13.078 ( 2.245 -9.207 -5.664) 11.040 13.078 ( 2.245 -9.207 5.664) 11.040 13.954 ( -0.781 5.465 -0.996) 5.610 13.954 ( -0.781 5.465 0.996) 5.610 13.995 ( 0.590 3.154 -0.701) 3.285 13.995 ( 0.590 3.154 0.701) 3.285 14.224 ( 2.879 4.560 -4.352) 6.930 14.224 ( 2.879 4.560 4.352) 6.930 14.297 ( 1.652 -0.435 -3.260) 3.681 14.297 ( 1.652 -0.435 3.260) 3.681 14.416 ( -6.331 -5.852 -1.644) 8.777 14.416 ( -6.331 -5.852 1.644) 8.777 14.553 ( 2.226 -7.751 -9.049) 12.121 14.553 ( 2.226 -7.751 9.049) 12.121 16.661 ( -12.215 25.089 -12.826) 30.711 16.661 ( -12.215 25.089 12.826) 30.711 17.153 ( 29.717 4.719 -14.910) 33.581 17.153 ( 29.717 4.719 14.910) 33.581 17.739 ( -17.622 -24.977 -17.812) 35.379 17.739 ( -17.622 -24.977 17.812) 35.379 18.922 ( -5.537 11.500 -3.595) 13.260 18.922 ( -5.537 11.500 3.595) 13.260 19.172 ( 12.477 1.458 -4.152) 13.231 19.172 ( 12.477 1.458 4.152) 13.231 19.430 ( -6.092 -8.982 -4.152) 11.620 19.430 ( -6.092 -8.982 4.152) 11.620 ======================= Grid point 244 (36/36) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 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 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 31 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 3.572 ( -0.753 -1.304 -18.882) 18.942 3.572 ( 0.753 1.304 -18.882) 18.942 3.572 ( -0.753 -1.304 18.882) 18.942 3.572 ( 0.753 1.304 18.882) 18.942 3.586 ( -0.000 -0.000 -11.144) 11.144 3.586 ( 0.000 0.000 11.144) 11.144 3.857 ( -3.471 -6.012 -16.045) 17.483 3.857 ( 3.471 6.012 -16.045) 17.483 3.857 ( -3.471 -6.012 16.045) 17.483 3.857 ( 3.471 6.012 16.045) 17.483 4.162 ( -0.000 -0.000 -9.915) 9.915 4.162 ( -0.000 -0.000 9.915) 9.915 5.163 ( -1.824 -3.159 -7.995) 8.788 5.163 ( 1.824 3.159 -7.995) 8.788 5.163 ( -1.824 -3.159 7.995) 8.788 5.163 ( 1.824 3.159 7.995) 8.788 5.255 ( -0.000 -0.000 -5.243) 5.243 5.255 ( -0.000 -0.000 5.243) 5.243 5.685 ( -4.257 -7.373 -23.518) 25.012 5.685 ( 4.257 7.373 -23.518) 25.012 5.685 ( -4.257 -7.373 23.518) 25.012 5.685 ( 4.257 7.373 23.518) 25.012 6.192 ( -0.000 -0.000 -18.791) 18.791 6.192 ( -0.000 -0.000 18.791) 18.791 7.116 ( -3.268 -5.661 -10.005) 11.950 7.116 ( 3.268 5.661 -10.005) 11.950 7.116 ( -3.268 -5.661 10.005) 11.950 7.116 ( 3.268 5.661 10.005) 11.950 7.826 ( -0.000 -0.000 -9.786) 9.786 7.826 ( -0.000 -0.000 9.786) 9.786 8.769 ( -7.756 -13.434 -11.261) 19.169 8.769 ( -7.756 -13.434 11.261) 19.169 8.769 ( 7.756 13.434 -11.261) 19.169 8.769 ( 7.756 13.434 11.261) 19.169 8.826 ( 0.000 0.000 -6.326) 6.326 8.826 ( 0.000 0.000 6.326) 6.326 9.455 ( -0.000 -0.000 -5.194) 5.194 9.455 ( 0.000 0.000 5.194) 5.194 9.534 ( -1.165 -2.019 -6.413) 6.824 9.534 ( 1.165 2.019 -6.413) 6.824 9.534 ( -1.165 -2.019 6.413) 6.824 9.534 ( 1.165 2.019 6.413) 6.824 9.644 ( -0.000 -0.000 -11.694) 11.694 9.644 ( -0.000 -0.000 11.694) 11.694 9.975 ( -0.661 -1.145 -9.063) 9.159 9.975 ( 0.661 1.145 -9.063) 9.159 9.975 ( -0.661 -1.145 9.063) 9.159 9.975 ( 0.661 1.145 9.063) 9.159 10.812 ( -2.246 -3.890 -11.311) 12.170 10.812 ( 2.246 3.890 -11.311) 12.170 10.812 ( -2.246 -3.890 11.311) 12.170 10.812 ( 2.246 3.890 11.311) 12.170 11.222 ( -0.000 -0.000 -4.766) 4.766 11.222 ( -0.000 -0.000 4.766) 4.766 11.583 ( -0.000 -0.000 -15.630) 15.630 11.583 ( 0.000 0.000 15.630) 15.630 11.618 ( -0.197 -0.341 -5.361) 5.375 11.618 ( 0.197 0.340 -5.361) 5.375 11.618 ( -0.197 -0.341 5.361) 5.375 11.618 ( 0.197 0.340 5.361) 5.375 12.841 ( -0.000 -0.000 -5.889) 5.889 12.841 ( -0.000 -0.000 5.889) 5.889 12.900 ( -3.301 -5.718 -5.822) 8.803 12.900 ( 3.301 5.718 -5.822) 8.803 12.900 ( -3.301 -5.718 5.822) 8.803 12.900 ( 3.301 5.718 5.822) 8.803 14.029 ( -0.366 -0.633 -1.208) 1.412 14.029 ( 0.366 0.633 -1.208) 1.412 14.029 ( -0.366 -0.633 1.208) 1.412 14.029 ( 0.366 0.633 1.208) 1.412 14.276 ( -0.000 -0.000 -1.405) 1.405 14.276 ( -0.000 -0.000 1.405) 1.405 14.328 ( -1.663 -2.881 -6.533) 7.331 14.328 ( 1.663 2.881 -6.533) 7.331 14.328 ( -1.663 -2.881 6.533) 7.331 14.328 ( 1.663 2.881 6.533) 7.331 14.444 ( -0.000 -0.000 -9.715) 9.715 14.444 ( -0.000 -0.000 9.715) 9.715 17.192 ( -0.000 -0.000 -13.825) 13.825 17.192 ( -0.000 -0.000 13.825) 13.825 17.205 ( -7.415 -12.844 -16.890) 22.477 17.205 ( 7.415 12.844 -16.890) 22.477 17.205 ( -7.415 -12.843 16.890) 22.477 17.205 ( 7.415 12.844 16.890) 22.477 19.150 ( -3.609 -6.251 -3.443) 7.997 19.150 ( -3.609 -6.251 3.443) 7.997 19.150 ( 3.609 6.251 -3.443) 7.997 19.150 ( 3.609 6.251 3.443) 7.997 19.268 ( 0.000 0.000 -5.914) 5.914 19.268 ( 0.000 0.000 5.914) 5.914 =================== 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 3/29160 10.0 41483.664 41483.664 34698.296 -0.000 0.000 -0.000 3/29160 20.0 5962.344 5962.344 5503.365 -0.000 0.000 -0.000 3/29160 30.0 1340.410 1340.410 1170.826 -0.000 0.000 -0.000 3/29160 40.0 507.551 507.551 443.395 -0.000 0.000 -0.000 3/29160 50.0 262.161 262.161 229.259 -0.000 0.000 -0.000 3/29160 60.0 161.605 161.605 141.178 -0.000 0.000 -0.000 3/29160 70.0 111.105 111.105 96.835 -0.000 0.000 -0.000 3/29160 80.0 82.177 82.177 71.403 -0.000 0.000 -0.000 3/29160 90.0 64.026 64.026 55.447 -0.000 0.000 -0.000 3/29160 100.0 51.849 51.849 44.755 -0.000 0.000 -0.000 3/29160 110.0 43.252 43.252 37.221 -0.000 0.000 -0.000 3/29160 120.0 36.932 36.932 31.696 -0.000 0.000 -0.000 3/29160 130.0 32.132 32.132 27.510 -0.000 0.000 -0.000 3/29160 140.0 28.387 28.387 24.251 -0.000 0.000 -0.000 3/29160 150.0 25.397 25.397 21.656 -0.000 0.000 -0.000 3/29160 160.0 22.965 22.965 19.550 -0.000 0.000 -0.000 3/29160 170.0 20.953 20.953 17.810 -0.000 0.000 -0.000 3/29160 180.0 19.264 19.264 16.353 -0.000 0.000 -0.000 3/29160 190.0 17.828 17.828 15.116 -0.000 0.000 -0.000 3/29160 200.0 16.595 16.595 14.054 -0.000 0.000 -0.000 3/29160 210.0 15.524 15.524 13.134 -0.000 0.000 -0.000 3/29160 220.0 14.586 14.586 12.329 -0.000 0.000 -0.000 3/29160 230.0 13.758 13.758 11.619 -0.000 0.000 -0.000 3/29160 240.0 13.022 13.022 10.989 -0.000 0.000 -0.000 3/29160 250.0 12.363 12.363 10.425 -0.000 0.000 -0.000 3/29160 260.0 11.770 11.770 9.918 -0.000 0.000 -0.000 3/29160 270.0 11.234 11.234 9.460 -0.000 0.000 -0.000 3/29160 280.0 10.746 10.746 9.044 -0.000 0.000 -0.000 3/29160 290.0 10.301 10.301 8.664 -0.000 0.000 -0.000 3/29160 300.0 9.892 9.892 8.316 -0.000 0.000 -0.000 3/29160 310.0 9.516 9.516 7.996 -0.000 0.000 -0.000 3/29160 320.0 9.169 9.169 7.700 -0.000 0.000 -0.000 3/29160 330.0 8.847 8.847 7.427 -0.000 0.000 -0.000 3/29160 340.0 8.547 8.547 7.173 -0.000 0.000 -0.000 3/29160 350.0 8.269 8.269 6.936 -0.000 0.000 -0.000 3/29160 360.0 8.008 8.008 6.715 -0.000 0.000 -0.000 3/29160 370.0 7.764 7.764 6.508 -0.000 0.000 -0.000 3/29160 380.0 7.535 7.535 6.314 -0.000 0.000 -0.000 3/29160 390.0 7.320 7.320 6.132 -0.000 0.000 -0.000 3/29160 400.0 7.117 7.117 5.960 -0.000 0.000 -0.000 3/29160 410.0 6.925 6.925 5.798 -0.000 0.000 -0.000 3/29160 420.0 6.744 6.744 5.645 -0.000 0.000 -0.000 3/29160 430.0 6.572 6.572 5.500 -0.000 0.000 -0.000 3/29160 440.0 6.409 6.409 5.362 -0.000 0.000 -0.000 3/29160 450.0 6.255 6.255 5.232 -0.000 0.000 -0.000 3/29160 460.0 6.107 6.107 5.107 -0.000 0.000 -0.000 3/29160 470.0 5.967 5.967 4.989 -0.000 0.000 -0.000 3/29160 480.0 5.833 5.833 4.876 -0.000 0.000 -0.000 3/29160 490.0 5.706 5.706 4.769 -0.000 0.000 -0.000 3/29160 500.0 5.583 5.583 4.666 -0.000 0.000 -0.000 3/29160 510.0 5.467 5.467 4.568 -0.000 0.000 -0.000 3/29160 520.0 5.355 5.355 4.473 -0.000 0.000 -0.000 3/29160 530.0 5.247 5.247 4.383 -0.000 0.000 -0.000 3/29160 540.0 5.144 5.144 4.296 -0.000 0.000 -0.000 3/29160 550.0 5.045 5.045 4.213 -0.000 0.000 -0.000 3/29160 560.0 4.950 4.950 4.133 -0.000 0.000 -0.000 3/29160 570.0 4.859 4.859 4.056 -0.000 0.000 -0.000 3/29160 580.0 4.770 4.770 3.982 -0.000 0.000 -0.000 3/29160 590.0 4.686 4.686 3.911 -0.000 0.000 -0.000 3/29160 600.0 4.604 4.604 3.842 -0.000 0.000 -0.000 3/29160 610.0 4.525 4.525 3.776 -0.000 0.000 -0.000 3/29160 620.0 4.448 4.448 3.712 -0.000 0.000 -0.000 3/29160 630.0 4.375 4.375 3.650 -0.000 0.000 -0.000 3/29160 640.0 4.303 4.303 3.590 -0.000 0.000 -0.000 3/29160 650.0 4.234 4.234 3.532 -0.000 0.000 -0.000 3/29160 660.0 4.168 4.168 3.476 -0.000 0.000 -0.000 3/29160 670.0 4.103 4.103 3.422 -0.000 0.000 -0.000 3/29160 680.0 4.040 4.040 3.370 -0.000 0.000 -0.000 3/29160 690.0 3.980 3.980 3.319 -0.000 0.000 -0.000 3/29160 700.0 3.921 3.921 3.270 -0.000 0.000 -0.000 3/29160 710.0 3.864 3.864 3.222 -0.000 0.000 -0.000 3/29160 720.0 3.808 3.808 3.175 -0.000 0.000 -0.000 3/29160 730.0 3.754 3.754 3.130 -0.000 0.000 -0.000 3/29160 740.0 3.702 3.702 3.086 -0.000 0.000 -0.000 3/29160 750.0 3.651 3.651 3.044 -0.000 0.000 -0.000 3/29160 760.0 3.602 3.602 3.002 -0.000 0.000 -0.000 3/29160 770.0 3.553 3.553 2.962 -0.000 0.000 -0.000 3/29160 780.0 3.507 3.507 2.923 -0.000 0.000 -0.000 3/29160 790.0 3.461 3.461 2.885 -0.000 0.000 -0.000 3/29160 800.0 3.416 3.416 2.847 -0.000 0.000 -0.000 3/29160 810.0 3.373 3.373 2.811 -0.000 0.000 -0.000 3/29160 820.0 3.331 3.331 2.776 -0.000 0.000 -0.000 3/29160 830.0 3.290 3.290 2.742 -0.000 0.000 -0.000 3/29160 840.0 3.250 3.250 2.708 -0.000 0.000 -0.000 3/29160 850.0 3.211 3.211 2.675 -0.000 0.000 -0.000 3/29160 860.0 3.172 3.172 2.643 -0.000 0.000 -0.000 3/29160 870.0 3.135 3.135 2.612 -0.000 0.000 -0.000 3/29160 880.0 3.099 3.099 2.582 -0.000 0.000 -0.000 3/29160 890.0 3.063 3.063 2.552 -0.000 0.000 -0.000 3/29160 900.0 3.028 3.028 2.523 -0.000 0.000 -0.000 3/29160 910.0 2.994 2.994 2.494 -0.000 0.000 -0.000 3/29160 920.0 2.961 2.961 2.467 -0.000 0.000 -0.000 3/29160 930.0 2.929 2.929 2.440 -0.000 0.000 -0.000 3/29160 940.0 2.897 2.897 2.413 -0.000 0.000 -0.000 3/29160 950.0 2.866 2.866 2.387 -0.000 0.000 -0.000 3/29160 960.0 2.835 2.835 2.362 -0.000 0.000 -0.000 3/29160 970.0 2.806 2.806 2.337 -0.000 0.000 -0.000 3/29160 980.0 2.776 2.776 2.313 -0.000 0.000 -0.000 3/29160 990.0 2.748 2.748 2.289 -0.000 0.000 -0.000 3/29160 1000.0 2.720 2.720 2.265 -0.000 0.000 -0.000 3/29160 Thermal conductivity related properties were written into "kappa-m994.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-09 01:25:50]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|