----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 08:02:18]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 16 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 19.810524890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.306844650000002 0.000000000000000 c 0.000000000000000 0.000000000000000 9.030686590000000 Atomic positions (fractional): *1 K 0.54406205108166 0.25000000000000 0.41704791567562 39.098 2 K 0.45593794891834 0.75000000000000 0.58295208432438 39.098 3 K 0.95593794891834 0.75000000000000 0.91704791567562 39.098 4 K 0.04406205108166 0.25000000000000 0.08295208432438 39.098 *5 K 0.18659686772152 0.25000000000000 0.49903748560525 39.098 6 K 0.81340313227848 0.75000000000000 0.50096251439476 39.098 7 K 0.31340313227848 0.75000000000000 0.99903748560524 39.098 8 K 0.68659686772152 0.25000000000000 0.00096251439475 39.098 *9 K 0.71511197441414 0.25000000000000 0.60285547432546 39.098 10 K 0.28488802558586 0.75000000000000 0.39714452567454 39.098 11 K 0.78488802558586 0.75000000000000 0.10285547432546 39.098 12 K 0.21511197441414 0.25000000000000 0.89714452567454 39.098 *13 K 0.44002236744070 0.25000000000000 0.92407423975663 39.098 14 K 0.55997763255930 0.75000000000000 0.07592576024337 39.098 15 K 0.05997763255930 0.75000000000000 0.42407423975663 39.098 16 K 0.94002236744070 0.25000000000000 0.57592576024337 39.098 *17 As 0.34526510956339 0.25000000000000 0.30714727326303 74.922 18 As 0.65473489043661 0.75000000000000 0.69285272673697 74.922 19 As 0.15473489043661 0.75000000000000 0.80714727326303 74.922 20 As 0.84526510956339 0.25000000000000 0.19285272673697 74.922 *21 As 0.38518887349877 0.25000000000000 0.56813322701354 74.922 22 As 0.61481112650124 0.75000000000000 0.43186677298646 74.922 23 As 0.11481112650123 0.75000000000000 0.06813322701354 74.922 24 As 0.88518887349876 0.25000000000000 0.93186677298646 74.922 *25 Te 0.41829172499197 0.99874159385231 0.24084749457134 127.600 26 Te 0.58170827500803 0.49874159385231 0.75915250542866 127.600 27 Te 0.08170827500802 0.00125840614769 0.74084749457134 127.600 28 Te 0.91829172499197 0.50125840614769 0.25915250542866 127.600 29 Te 0.58170827500803 0.00125840614769 0.75915250542866 127.600 30 Te 0.41829172499197 0.50125840614769 0.24084749457134 127.600 31 Te 0.91829172499197 0.99874159385231 0.25915250542866 127.600 32 Te 0.08170827500802 0.49874159385231 0.74084749457134 127.600 *33 Te 0.18117306022758 0.99099892002864 0.18205005699475 127.600 34 Te 0.81882693977243 0.49099892002864 0.81794994300525 127.600 35 Te 0.31882693977242 0.00900107997136 0.68205005699475 127.600 36 Te 0.68117306022757 0.50900107997136 0.31794994300525 127.600 37 Te 0.81882693977243 0.00900107997136 0.81794994300525 127.600 38 Te 0.18117306022758 0.50900107997136 0.18205005699475 127.600 39 Te 0.68117306022757 0.99099892002864 0.31794994300525 127.600 40 Te 0.31882693977242 0.49099892002864 0.68205005699475 127.600 -------------------------------- unit cell --------------------------------- Lattice vectors: a 19.810524890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.306844650000002 0.000000000000000 c 0.000000000000000 0.000000000000000 9.030686590000000 Atomic positions (fractional): *1 K 0.54406205108166 0.25000000000000 0.41704791567562 39.098 > 1 2 K 0.45593794891834 0.75000000000000 0.58295208432438 39.098 > 2 3 K 0.95593794891834 0.75000000000000 0.91704791567562 39.098 > 3 4 K 0.04406205108166 0.25000000000000 0.08295208432438 39.098 > 4 *5 K 0.18659686772152 0.25000000000000 0.49903748560525 39.098 > 5 6 K 0.81340313227848 0.75000000000000 0.50096251439476 39.098 > 6 7 K 0.31340313227848 0.75000000000000 0.99903748560524 39.098 > 7 8 K 0.68659686772152 0.25000000000000 0.00096251439475 39.098 > 8 *9 K 0.71511197441414 0.25000000000000 0.60285547432546 39.098 > 9 10 K 0.28488802558586 0.75000000000000 0.39714452567454 39.098 > 10 11 K 0.78488802558586 0.75000000000000 0.10285547432546 39.098 > 11 12 K 0.21511197441414 0.25000000000000 0.89714452567454 39.098 > 12 *13 K 0.44002236744070 0.25000000000000 0.92407423975663 39.098 > 13 14 K 0.55997763255930 0.75000000000000 0.07592576024337 39.098 > 14 15 K 0.05997763255930 0.75000000000000 0.42407423975663 39.098 > 15 16 K 0.94002236744070 0.25000000000000 0.57592576024337 39.098 > 16 *17 As 0.34526510956339 0.25000000000000 0.30714727326303 74.922 > 17 18 As 0.65473489043661 0.75000000000000 0.69285272673697 74.922 > 18 19 As 0.15473489043661 0.75000000000000 0.80714727326303 74.922 > 19 20 As 0.84526510956339 0.25000000000000 0.19285272673697 74.922 > 20 *21 As 0.38518887349877 0.25000000000000 0.56813322701354 74.922 > 21 22 As 0.61481112650124 0.75000000000000 0.43186677298646 74.922 > 22 23 As 0.11481112650123 0.75000000000000 0.06813322701354 74.922 > 23 24 As 0.88518887349876 0.25000000000000 0.93186677298646 74.922 > 24 *25 Te 0.41829172499197 0.99874159385231 0.24084749457134 127.600 > 25 26 Te 0.58170827500803 0.49874159385231 0.75915250542866 127.600 > 26 27 Te 0.08170827500802 0.00125840614769 0.74084749457134 127.600 > 27 28 Te 0.91829172499197 0.50125840614769 0.25915250542866 127.600 > 28 29 Te 0.58170827500803 0.00125840614769 0.75915250542866 127.600 > 29 30 Te 0.41829172499197 0.50125840614769 0.24084749457134 127.600 > 30 31 Te 0.91829172499197 0.99874159385231 0.25915250542866 127.600 > 31 32 Te 0.08170827500802 0.49874159385231 0.74084749457134 127.600 > 32 *33 Te 0.18117306022758 0.99099892002864 0.18205005699475 127.600 > 33 34 Te 0.81882693977243 0.49099892002864 0.81794994300525 127.600 > 34 35 Te 0.31882693977242 0.00900107997136 0.68205005699475 127.600 > 35 36 Te 0.68117306022757 0.50900107997136 0.31794994300525 127.600 > 36 37 Te 0.81882693977243 0.00900107997136 0.81794994300525 127.600 > 37 38 Te 0.18117306022758 0.50900107997136 0.18205005699475 127.600 > 38 39 Te 0.68117306022757 0.99099892002864 0.31794994300525 127.600 > 39 40 Te 0.31882693977242 0.49099892002864 0.68205005699475 127.600 > 40 -------------------------------- super cell -------------------------------- Lattice vectors: a 19.810524890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.613689300000004 0.000000000000000 c 0.000000000000000 0.000000000000000 9.030686590000000 Atomic positions (fractional): *1 K 0.54406205108166 0.12500000000000 0.41704791567562 39.098 > 1 2 K 0.54406205108166 0.62500000000000 0.41704791567562 39.098 > 1 3 K 0.45593794891834 0.37500000000000 0.58295208432438 39.098 > 2 4 K 0.45593794891834 0.87500000000000 0.58295208432438 39.098 > 2 5 K 0.95593794891834 0.37500000000000 0.91704791567562 39.098 > 3 6 K 0.95593794891834 0.87500000000000 0.91704791567562 39.098 > 3 7 K 0.04406205108166 0.12500000000000 0.08295208432438 39.098 > 4 8 K 0.04406205108166 0.62500000000000 0.08295208432438 39.098 > 4 *9 K 0.18659686772152 0.12500000000000 0.49903748560525 39.098 > 5 10 K 0.18659686772152 0.62500000000000 0.49903748560525 39.098 > 5 11 K 0.81340313227848 0.37500000000000 0.50096251439476 39.098 > 6 12 K 0.81340313227848 0.87500000000000 0.50096251439476 39.098 > 6 13 K 0.31340313227848 0.37500000000000 0.99903748560524 39.098 > 7 14 K 0.31340313227848 0.87500000000000 0.99903748560524 39.098 > 7 15 K 0.68659686772152 0.12500000000000 0.00096251439475 39.098 > 8 16 K 0.68659686772152 0.62500000000000 0.00096251439475 39.098 > 8 *17 K 0.71511197441414 0.12500000000000 0.60285547432546 39.098 > 9 18 K 0.71511197441414 0.62500000000000 0.60285547432546 39.098 > 9 19 K 0.28488802558586 0.37500000000000 0.39714452567454 39.098 > 10 20 K 0.28488802558586 0.87500000000000 0.39714452567454 39.098 > 10 21 K 0.78488802558586 0.37500000000000 0.10285547432546 39.098 > 11 22 K 0.78488802558586 0.87500000000000 0.10285547432546 39.098 > 11 23 K 0.21511197441414 0.12500000000000 0.89714452567454 39.098 > 12 24 K 0.21511197441414 0.62500000000000 0.89714452567454 39.098 > 12 *25 K 0.44002236744070 0.12500000000000 0.92407423975663 39.098 > 13 26 K 0.44002236744070 0.62500000000000 0.92407423975663 39.098 > 13 27 K 0.55997763255930 0.37500000000000 0.07592576024337 39.098 > 14 28 K 0.55997763255930 0.87500000000000 0.07592576024337 39.098 > 14 29 K 0.05997763255930 0.37500000000000 0.42407423975663 39.098 > 15 30 K 0.05997763255930 0.87500000000000 0.42407423975663 39.098 > 15 31 K 0.94002236744070 0.12500000000000 0.57592576024337 39.098 > 16 32 K 0.94002236744070 0.62500000000000 0.57592576024337 39.098 > 16 *33 As 0.34526510956339 0.12500000000000 0.30714727326303 74.922 > 17 34 As 0.34526510956339 0.62500000000000 0.30714727326303 74.922 > 17 35 As 0.65473489043661 0.37500000000000 0.69285272673697 74.922 > 18 36 As 0.65473489043661 0.87500000000000 0.69285272673697 74.922 > 18 37 As 0.15473489043661 0.37500000000000 0.80714727326303 74.922 > 19 38 As 0.15473489043661 0.87500000000000 0.80714727326303 74.922 > 19 39 As 0.84526510956339 0.12500000000000 0.19285272673697 74.922 > 20 40 As 0.84526510956339 0.62500000000000 0.19285272673697 74.922 > 20 *41 As 0.38518887349877 0.12500000000000 0.56813322701354 74.922 > 21 42 As 0.38518887349877 0.62500000000000 0.56813322701354 74.922 > 21 43 As 0.61481112650124 0.37500000000000 0.43186677298646 74.922 > 22 44 As 0.61481112650124 0.87500000000000 0.43186677298646 74.922 > 22 45 As 0.11481112650123 0.37500000000000 0.06813322701354 74.922 > 23 46 As 0.11481112650123 0.87500000000000 0.06813322701354 74.922 > 23 47 As 0.88518887349876 0.12500000000000 0.93186677298646 74.922 > 24 48 As 0.88518887349876 0.62500000000000 0.93186677298646 74.922 > 24 *49 Te 0.41829172499197 0.49937079692615 0.24084749457134 127.600 > 25 50 Te 0.41829172499197 0.99937079692615 0.24084749457134 127.600 > 25 51 Te 0.58170827500803 0.24937079692615 0.75915250542866 127.600 > 26 52 Te 0.58170827500803 0.74937079692615 0.75915250542866 127.600 > 26 53 Te 0.08170827500802 0.00062920307385 0.74084749457134 127.600 > 27 54 Te 0.08170827500802 0.50062920307385 0.74084749457134 127.600 > 27 55 Te 0.91829172499197 0.25062920307385 0.25915250542866 127.600 > 28 56 Te 0.91829172499197 0.75062920307385 0.25915250542866 127.600 > 28 57 Te 0.58170827500803 0.00062920307385 0.75915250542866 127.600 > 29 58 Te 0.58170827500803 0.50062920307385 0.75915250542866 127.600 > 29 59 Te 0.41829172499197 0.25062920307385 0.24084749457134 127.600 > 30 60 Te 0.41829172499197 0.75062920307385 0.24084749457134 127.600 > 30 61 Te 0.91829172499197 0.49937079692615 0.25915250542866 127.600 > 31 62 Te 0.91829172499197 0.99937079692615 0.25915250542866 127.600 > 31 63 Te 0.08170827500802 0.24937079692615 0.74084749457134 127.600 > 32 64 Te 0.08170827500802 0.74937079692615 0.74084749457134 127.600 > 32 *65 Te 0.18117306022758 0.49549946001432 0.18205005699475 127.600 > 33 66 Te 0.18117306022758 0.99549946001432 0.18205005699475 127.600 > 33 67 Te 0.81882693977243 0.24549946001432 0.81794994300525 127.600 > 34 68 Te 0.81882693977243 0.74549946001432 0.81794994300525 127.600 > 34 69 Te 0.31882693977242 0.00450053998568 0.68205005699475 127.600 > 35 70 Te 0.31882693977242 0.50450053998568 0.68205005699475 127.600 > 35 71 Te 0.68117306022757 0.25450053998568 0.31794994300525 127.600 > 36 72 Te 0.68117306022757 0.75450053998568 0.31794994300525 127.600 > 36 73 Te 0.81882693977243 0.00450053998568 0.81794994300525 127.600 > 37 74 Te 0.81882693977243 0.50450053998568 0.81794994300525 127.600 > 37 75 Te 0.18117306022758 0.25450053998568 0.18205005699475 127.600 > 38 76 Te 0.18117306022758 0.75450053998568 0.18205005699475 127.600 > 38 77 Te 0.68117306022757 0.49549946001432 0.31794994300525 127.600 > 39 78 Te 0.68117306022757 0.99549946001432 0.31794994300525 127.600 > 39 79 Te 0.31882693977242 0.24549946001432 0.68205005699475 127.600 > 40 80 Te 0.31882693977242 0.74549946001432 0.68205005699475 127.600 > 40 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8494284 0.0000000 0.0000000 0.0000000 11.9100799 0.0000000 0.0000000 0.0000000 5.4967780 -------------------------- Born effective charges -------------------------- 1 K 1.5194806 0.0000000 0.2218236 0.0000000 1.5257363 0.0000000 0.1980565 0.0000000 0.7380317 2 K 1.5194806 0.0000000 0.2218236 0.0000000 1.5257363 0.0000000 0.1980565 0.0000000 0.7380317 3 K 1.5194806 0.0000000 -0.2218236 0.0000000 1.5257363 0.0000000 -0.1980565 0.0000000 0.7380317 4 K 1.5194806 0.0000000 -0.2218236 0.0000000 1.5257363 0.0000000 -0.1980565 0.0000000 0.7380317 5 K 1.0580636 0.0000000 0.0665880 0.0000000 1.6839077 0.0000000 -0.2219628 0.0000000 1.4334715 6 K 1.0580636 0.0000000 0.0665880 0.0000000 1.6839077 0.0000000 -0.2219628 0.0000000 1.4334715 7 K 1.0580636 0.0000000 -0.0665880 0.0000000 1.6839077 0.0000000 0.2219628 0.0000000 1.4334715 8 K 1.0580636 0.0000000 -0.0665880 0.0000000 1.6839077 0.0000000 0.2219628 0.0000000 1.4334715 9 K 0.9511742 0.0000000 0.1671542 0.0000000 1.4694639 0.0000000 0.2396180 0.0000000 0.9865047 10 K 0.9511742 0.0000000 0.1671542 0.0000000 1.4694639 0.0000000 0.2396180 0.0000000 0.9865047 11 K 0.9511742 0.0000000 -0.1671542 0.0000000 1.4694639 0.0000000 -0.2396180 0.0000000 0.9865047 12 K 0.9511742 0.0000000 -0.1671542 0.0000000 1.4694639 0.0000000 -0.2396180 0.0000000 0.9865047 13 K 1.2774668 0.0000000 -0.1431456 0.0000000 1.3248878 0.0000000 -0.0081644 0.0000000 1.7067833 14 K 1.2774668 0.0000000 -0.1431456 0.0000000 1.3248878 0.0000000 -0.0081644 0.0000000 1.7067833 15 K 1.2774668 0.0000000 0.1431456 0.0000000 1.3248878 0.0000000 0.0081644 0.0000000 1.7067833 16 K 1.2774668 0.0000000 0.1431456 0.0000000 1.3248878 0.0000000 0.0081644 0.0000000 1.7067833 17 As -0.0344439 0.0000000 -0.0137870 0.0000000 2.7868639 0.0000000 -0.2528546 0.0000000 0.4555434 18 As -0.0344439 0.0000000 -0.0137870 0.0000000 2.7868639 0.0000000 -0.2528546 0.0000000 0.4555434 19 As -0.0344439 0.0000000 0.0137870 0.0000000 2.7868639 0.0000000 0.2528546 0.0000000 0.4555434 20 As -0.0344439 0.0000000 0.0137870 0.0000000 2.7868639 0.0000000 0.2528546 0.0000000 0.4555434 21 As -0.3908361 0.0000000 -0.4142254 0.0000000 2.3912715 0.0000000 -0.4057050 0.0000000 0.6054539 22 As -0.3908361 0.0000000 -0.4142254 0.0000000 2.3912715 0.0000000 -0.4057050 0.0000000 0.6054539 23 As -0.3908361 0.0000000 0.4142254 0.0000000 2.3912715 0.0000000 0.4057050 0.0000000 0.6054539 24 As -0.3908361 0.0000000 0.4142254 0.0000000 2.3912715 0.0000000 0.4057050 0.0000000 0.6054539 25 Te -1.2643294 0.4928824 0.1993534 2.1725791 -3.2113931 -1.1069955 0.0154295 -0.4016946 -1.4549006 26 Te -1.2643294 -0.4928824 0.1993534 -2.1725791 -3.2113931 1.1069955 0.0154295 0.4016946 -1.4549006 27 Te -1.2643294 0.4928824 -0.1993534 2.1725791 -3.2113931 1.1069955 -0.0154295 0.4016946 -1.4549006 28 Te -1.2643294 -0.4928824 -0.1993534 -2.1725791 -3.2113931 -1.1069955 -0.0154295 -0.4016946 -1.4549006 29 Te -1.2643294 0.4928824 0.1993534 2.1725791 -3.2113931 -1.1069955 0.0154295 -0.4016946 -1.4549006 30 Te -1.2643294 -0.4928824 0.1993534 -2.1725791 -3.2113931 1.1069955 0.0154295 0.4016946 -1.4549006 31 Te -1.2643294 0.4928824 -0.1993534 2.1725791 -3.2113931 1.1069955 -0.0154295 0.4016946 -1.4549006 32 Te -1.2643294 -0.4928824 -0.1993534 -2.1725791 -3.2113931 -1.1069955 -0.0154295 -0.4016946 -1.4549006 33 Te -0.9261232 -0.1565657 -0.0796335 -1.0764774 -2.3796725 -1.1276603 -0.0956900 -0.5330478 -1.5079937 34 Te -0.9261232 0.1565657 -0.0796335 1.0764774 -2.3796725 1.1276603 -0.0956900 0.5330478 -1.5079937 35 Te -0.9261232 -0.1565657 0.0796335 -1.0764774 -2.3796725 1.1276603 0.0956900 0.5330478 -1.5079937 36 Te -0.9261232 0.1565657 0.0796335 1.0764774 -2.3796725 -1.1276603 0.0956900 -0.5330478 -1.5079937 37 Te -0.9261232 -0.1565657 -0.0796335 -1.0764774 -2.3796725 -1.1276603 -0.0956900 -0.5330478 -1.5079937 38 Te -0.9261232 0.1565657 -0.0796335 1.0764774 -2.3796725 1.1276603 -0.0956900 0.5330478 -1.5079937 39 Te -0.9261232 -0.1565657 0.0796335 -1.0764774 -2.3796725 1.1276603 0.0956900 0.5330478 -1.5079937 40 Te -0.9261232 0.1565657 0.0796335 1.0764774 -2.3796725 -1.1276603 0.0956900 -0.5330478 -1.5079937 ---------------------------------------------------------------------------- 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: 240/240 Permutation basis: 14520/14520 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1926 Number of blocks in projector: 1926 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 472 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 328 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 328 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 266 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 266 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 266 Use standard eigh solver. Tree of FC basis block matrices: - (1926, 1878), data: False |-- (266, 258), data: True |-- (266, 258), data: True |-- (266, 258), data: True |-- (328, 324), data: True |-- (328, 324), data: True |-- (472, 456), data: True ----- Solver_atoms: 1 -- 80 / 80 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 640 - Time: 2.330 Solver_block: 200 / 640 - Time: 2.352 Solver_block: 300 / 640 - Time: 2.231 Solver_block: 400 / 640 - Time: 2.219 Solver_block: 500 / 640 - Time: 2.226 Solver_block: 600 / 640 - Time: 2.228 Solver_block: 640 / 640 - Time: 0.967 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.628 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 240/240 Permutation basis: 14520/14520 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1926 Number of blocks in projector: 1926 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 472 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 328 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 328 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 266 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 266 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 266 Use standard eigh solver. Tree of FC basis block matrices: - (1926, 1878), data: False |-- (266, 258), data: True |-- (266, 258), data: True |-- (266, 258), data: True |-- (328, 324), data: True |-- (328, 324), data: True |-- (472, 456), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 08:02:59]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:03:00]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 19.810524890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.306844650000002 0.000000000000000 c 0.000000000000000 0.000000000000000 9.030686590000000 Atomic positions (fractional): 1 K 0.54406205108166 0.25000000000000 0.41704791567562 39.098 2 K 0.45593794891834 0.75000000000000 0.58295208432438 39.098 3 K 0.95593794891834 0.75000000000000 0.91704791567562 39.098 4 K 0.04406205108166 0.25000000000000 0.08295208432438 39.098 5 K 0.18659686772152 0.25000000000000 0.49903748560525 39.098 6 K 0.81340313227848 0.75000000000000 0.50096251439476 39.098 7 K 0.31340313227848 0.75000000000000 0.99903748560524 39.098 8 K 0.68659686772152 0.25000000000000 0.00096251439475 39.098 9 K 0.71511197441414 0.25000000000000 0.60285547432546 39.098 10 K 0.28488802558586 0.75000000000000 0.39714452567454 39.098 11 K 0.78488802558586 0.75000000000000 0.10285547432546 39.098 12 K 0.21511197441414 0.25000000000000 0.89714452567454 39.098 13 K 0.44002236744070 0.25000000000000 0.92407423975663 39.098 14 K 0.55997763255930 0.75000000000000 0.07592576024337 39.098 15 K 0.05997763255930 0.75000000000000 0.42407423975663 39.098 16 K 0.94002236744070 0.25000000000000 0.57592576024337 39.098 17 As 0.34526510956339 0.25000000000000 0.30714727326303 74.922 18 As 0.65473489043661 0.75000000000000 0.69285272673697 74.922 19 As 0.15473489043661 0.75000000000000 0.80714727326303 74.922 20 As 0.84526510956339 0.25000000000000 0.19285272673697 74.922 21 As 0.38518887349877 0.25000000000000 0.56813322701354 74.922 22 As 0.61481112650124 0.75000000000000 0.43186677298646 74.922 23 As 0.11481112650123 0.75000000000000 0.06813322701354 74.922 24 As 0.88518887349876 0.25000000000000 0.93186677298646 74.922 25 Te 0.41829172499197 0.99874159385231 0.24084749457134 127.600 26 Te 0.58170827500803 0.49874159385231 0.75915250542866 127.600 27 Te 0.08170827500802 0.00125840614769 0.74084749457134 127.600 28 Te 0.91829172499197 0.50125840614769 0.25915250542866 127.600 29 Te 0.58170827500803 0.00125840614769 0.75915250542866 127.600 30 Te 0.41829172499197 0.50125840614769 0.24084749457134 127.600 31 Te 0.91829172499197 0.99874159385231 0.25915250542866 127.600 32 Te 0.08170827500802 0.49874159385231 0.74084749457134 127.600 33 Te 0.18117306022758 0.99099892002864 0.18205005699475 127.600 34 Te 0.81882693977243 0.49099892002864 0.81794994300525 127.600 35 Te 0.31882693977242 0.00900107997136 0.68205005699475 127.600 36 Te 0.68117306022757 0.50900107997136 0.31794994300525 127.600 37 Te 0.81882693977243 0.00900107997136 0.81794994300525 127.600 38 Te 0.18117306022758 0.50900107997136 0.18205005699475 127.600 39 Te 0.68117306022757 0.99099892002864 0.31794994300525 127.600 40 Te 0.31882693977242 0.49099892002864 0.68205005699475 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.810524890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.613689300000004 0.000000000000000 c 0.000000000000000 0.000000000000000 9.030686590000000 Atomic positions (fractional): 1 K 0.54406205108166 0.12500000000000 0.41704791567562 39.098 > 1 2 K 0.54406205108166 0.62500000000000 0.41704791567562 39.098 > 1 3 K 0.45593794891834 0.37500000000000 0.58295208432438 39.098 > 3 4 K 0.45593794891834 0.87500000000000 0.58295208432438 39.098 > 3 5 K 0.95593794891834 0.37500000000000 0.91704791567562 39.098 > 5 6 K 0.95593794891834 0.87500000000000 0.91704791567562 39.098 > 5 7 K 0.04406205108166 0.12500000000000 0.08295208432438 39.098 > 7 8 K 0.04406205108166 0.62500000000000 0.08295208432438 39.098 > 7 9 K 0.18659686772152 0.12500000000000 0.49903748560525 39.098 > 9 10 K 0.18659686772152 0.62500000000000 0.49903748560525 39.098 > 9 11 K 0.81340313227848 0.37500000000000 0.50096251439476 39.098 > 11 12 K 0.81340313227848 0.87500000000000 0.50096251439476 39.098 > 11 13 K 0.31340313227848 0.37500000000000 0.99903748560524 39.098 > 13 14 K 0.31340313227848 0.87500000000000 0.99903748560524 39.098 > 13 15 K 0.68659686772152 0.12500000000000 0.00096251439475 39.098 > 15 16 K 0.68659686772152 0.62500000000000 0.00096251439475 39.098 > 15 17 K 0.71511197441414 0.12500000000000 0.60285547432546 39.098 > 17 18 K 0.71511197441414 0.62500000000000 0.60285547432546 39.098 > 17 19 K 0.28488802558586 0.37500000000000 0.39714452567454 39.098 > 19 20 K 0.28488802558586 0.87500000000000 0.39714452567454 39.098 > 19 21 K 0.78488802558586 0.37500000000000 0.10285547432546 39.098 > 21 22 K 0.78488802558586 0.87500000000000 0.10285547432546 39.098 > 21 23 K 0.21511197441414 0.12500000000000 0.89714452567454 39.098 > 23 24 K 0.21511197441414 0.62500000000000 0.89714452567454 39.098 > 23 25 K 0.44002236744070 0.12500000000000 0.92407423975663 39.098 > 25 26 K 0.44002236744070 0.62500000000000 0.92407423975663 39.098 > 25 27 K 0.55997763255930 0.37500000000000 0.07592576024337 39.098 > 27 28 K 0.55997763255930 0.87500000000000 0.07592576024337 39.098 > 27 29 K 0.05997763255930 0.37500000000000 0.42407423975663 39.098 > 29 30 K 0.05997763255930 0.87500000000000 0.42407423975663 39.098 > 29 31 K 0.94002236744070 0.12500000000000 0.57592576024337 39.098 > 31 32 K 0.94002236744070 0.62500000000000 0.57592576024337 39.098 > 31 33 As 0.34526510956339 0.12500000000000 0.30714727326303 74.922 > 33 34 As 0.34526510956339 0.62500000000000 0.30714727326303 74.922 > 33 35 As 0.65473489043661 0.37500000000000 0.69285272673697 74.922 > 35 36 As 0.65473489043661 0.87500000000000 0.69285272673697 74.922 > 35 37 As 0.15473489043661 0.37500000000000 0.80714727326303 74.922 > 37 38 As 0.15473489043661 0.87500000000000 0.80714727326303 74.922 > 37 39 As 0.84526510956339 0.12500000000000 0.19285272673697 74.922 > 39 40 As 0.84526510956339 0.62500000000000 0.19285272673697 74.922 > 39 41 As 0.38518887349877 0.12500000000000 0.56813322701354 74.922 > 41 42 As 0.38518887349877 0.62500000000000 0.56813322701354 74.922 > 41 43 As 0.61481112650124 0.37500000000000 0.43186677298646 74.922 > 43 44 As 0.61481112650124 0.87500000000000 0.43186677298646 74.922 > 43 45 As 0.11481112650123 0.37500000000000 0.06813322701354 74.922 > 45 46 As 0.11481112650123 0.87500000000000 0.06813322701354 74.922 > 45 47 As 0.88518887349876 0.12500000000000 0.93186677298646 74.922 > 47 48 As 0.88518887349876 0.62500000000000 0.93186677298646 74.922 > 47 49 Te 0.41829172499197 0.49937079692615 0.24084749457134 127.600 > 49 50 Te 0.41829172499197 0.99937079692615 0.24084749457134 127.600 > 49 51 Te 0.58170827500803 0.24937079692615 0.75915250542866 127.600 > 51 52 Te 0.58170827500803 0.74937079692615 0.75915250542866 127.600 > 51 53 Te 0.08170827500802 0.00062920307385 0.74084749457134 127.600 > 53 54 Te 0.08170827500802 0.50062920307385 0.74084749457134 127.600 > 53 55 Te 0.91829172499197 0.25062920307385 0.25915250542866 127.600 > 55 56 Te 0.91829172499197 0.75062920307385 0.25915250542866 127.600 > 55 57 Te 0.58170827500803 0.00062920307385 0.75915250542866 127.600 > 57 58 Te 0.58170827500803 0.50062920307385 0.75915250542866 127.600 > 57 59 Te 0.41829172499197 0.25062920307385 0.24084749457134 127.600 > 59 60 Te 0.41829172499197 0.75062920307385 0.24084749457134 127.600 > 59 61 Te 0.91829172499197 0.49937079692615 0.25915250542866 127.600 > 61 62 Te 0.91829172499197 0.99937079692615 0.25915250542866 127.600 > 61 63 Te 0.08170827500802 0.24937079692615 0.74084749457134 127.600 > 63 64 Te 0.08170827500802 0.74937079692615 0.74084749457134 127.600 > 63 65 Te 0.18117306022758 0.49549946001432 0.18205005699475 127.600 > 65 66 Te 0.18117306022758 0.99549946001432 0.18205005699475 127.600 > 65 67 Te 0.81882693977243 0.24549946001432 0.81794994300525 127.600 > 67 68 Te 0.81882693977243 0.74549946001432 0.81794994300525 127.600 > 67 69 Te 0.31882693977242 0.00450053998568 0.68205005699475 127.600 > 69 70 Te 0.31882693977242 0.50450053998568 0.68205005699475 127.600 > 69 71 Te 0.68117306022757 0.25450053998568 0.31794994300525 127.600 > 71 72 Te 0.68117306022757 0.75450053998568 0.31794994300525 127.600 > 71 73 Te 0.81882693977243 0.00450053998568 0.81794994300525 127.600 > 73 74 Te 0.81882693977243 0.50450053998568 0.81794994300525 127.600 > 73 75 Te 0.18117306022758 0.25450053998568 0.18205005699475 127.600 > 75 76 Te 0.18117306022758 0.75450053998568 0.18205005699475 127.600 > 75 77 Te 0.68117306022757 0.49549946001432 0.31794994300525 127.600 > 77 78 Te 0.68117306022757 0.99549946001432 0.31794994300525 127.600 > 77 79 Te 0.31882693977242 0.24549946001432 0.68205005699475 127.600 > 79 80 Te 0.31882693977242 0.74549946001432 0.68205005699475 127.600 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8494284 0.0000000 0.0000000 0.0000000 11.9100799 0.0000000 0.0000000 0.0000000 5.4967780 -------------------------- Born effective charges -------------------------- 1 K 1.5194806 0.0000000 0.2218236 0.0000000 1.5257363 0.0000000 0.1980565 0.0000000 0.7380317 2 K 1.5194806 0.0000000 0.2218236 0.0000000 1.5257363 0.0000000 0.1980565 0.0000000 0.7380317 3 K 1.5194806 0.0000000 -0.2218236 0.0000000 1.5257363 0.0000000 -0.1980565 0.0000000 0.7380317 4 K 1.5194806 0.0000000 -0.2218236 0.0000000 1.5257363 0.0000000 -0.1980565 0.0000000 0.7380317 5 K 1.0580636 0.0000000 0.0665880 0.0000000 1.6839077 0.0000000 -0.2219628 0.0000000 1.4334715 6 K 1.0580636 0.0000000 0.0665880 0.0000000 1.6839077 0.0000000 -0.2219628 0.0000000 1.4334715 7 K 1.0580636 0.0000000 -0.0665880 0.0000000 1.6839077 0.0000000 0.2219628 0.0000000 1.4334715 8 K 1.0580636 0.0000000 -0.0665880 0.0000000 1.6839077 0.0000000 0.2219628 0.0000000 1.4334715 9 K 0.9511742 0.0000000 0.1671542 0.0000000 1.4694639 0.0000000 0.2396180 0.0000000 0.9865047 10 K 0.9511742 0.0000000 0.1671542 0.0000000 1.4694639 0.0000000 0.2396180 0.0000000 0.9865047 11 K 0.9511742 0.0000000 -0.1671542 0.0000000 1.4694639 0.0000000 -0.2396180 0.0000000 0.9865047 12 K 0.9511742 0.0000000 -0.1671542 0.0000000 1.4694639 0.0000000 -0.2396180 0.0000000 0.9865047 13 K 1.2774668 0.0000000 -0.1431456 0.0000000 1.3248878 0.0000000 -0.0081644 0.0000000 1.7067833 14 K 1.2774668 0.0000000 -0.1431456 0.0000000 1.3248878 0.0000000 -0.0081644 0.0000000 1.7067833 15 K 1.2774668 0.0000000 0.1431456 0.0000000 1.3248878 0.0000000 0.0081644 0.0000000 1.7067833 16 K 1.2774668 0.0000000 0.1431456 0.0000000 1.3248878 0.0000000 0.0081644 0.0000000 1.7067833 17 As -0.0344439 0.0000000 -0.0137870 0.0000000 2.7868639 0.0000000 -0.2528546 0.0000000 0.4555434 18 As -0.0344439 0.0000000 -0.0137870 0.0000000 2.7868639 0.0000000 -0.2528546 0.0000000 0.4555434 19 As -0.0344439 0.0000000 0.0137870 0.0000000 2.7868639 0.0000000 0.2528546 0.0000000 0.4555434 20 As -0.0344439 0.0000000 0.0137870 0.0000000 2.7868639 0.0000000 0.2528546 0.0000000 0.4555434 21 As -0.3908361 0.0000000 -0.4142254 0.0000000 2.3912715 0.0000000 -0.4057050 0.0000000 0.6054539 22 As -0.3908361 0.0000000 -0.4142254 0.0000000 2.3912715 0.0000000 -0.4057050 0.0000000 0.6054539 23 As -0.3908361 0.0000000 0.4142254 0.0000000 2.3912715 0.0000000 0.4057050 0.0000000 0.6054539 24 As -0.3908361 0.0000000 0.4142254 0.0000000 2.3912715 0.0000000 0.4057050 0.0000000 0.6054539 25 Te -1.2643294 0.4928824 0.1993534 2.1725791 -3.2113931 -1.1069955 0.0154295 -0.4016946 -1.4549006 26 Te -1.2643294 -0.4928824 0.1993534 -2.1725791 -3.2113931 1.1069955 0.0154295 0.4016946 -1.4549006 27 Te -1.2643294 0.4928824 -0.1993534 2.1725791 -3.2113931 1.1069955 -0.0154295 0.4016946 -1.4549006 28 Te -1.2643294 -0.4928824 -0.1993534 -2.1725791 -3.2113931 -1.1069955 -0.0154295 -0.4016946 -1.4549006 29 Te -1.2643294 0.4928824 0.1993534 2.1725791 -3.2113931 -1.1069955 0.0154295 -0.4016946 -1.4549006 30 Te -1.2643294 -0.4928824 0.1993534 -2.1725791 -3.2113931 1.1069955 0.0154295 0.4016946 -1.4549006 31 Te -1.2643294 0.4928824 -0.1993534 2.1725791 -3.2113931 1.1069955 -0.0154295 0.4016946 -1.4549006 32 Te -1.2643294 -0.4928824 -0.1993534 -2.1725791 -3.2113931 -1.1069955 -0.0154295 -0.4016946 -1.4549006 33 Te -0.9261232 -0.1565657 -0.0796335 -1.0764774 -2.3796725 -1.1276603 -0.0956900 -0.5330478 -1.5079937 34 Te -0.9261232 0.1565657 -0.0796335 1.0764774 -2.3796725 1.1276603 -0.0956900 0.5330478 -1.5079937 35 Te -0.9261232 -0.1565657 0.0796335 -1.0764774 -2.3796725 1.1276603 0.0956900 0.5330478 -1.5079937 36 Te -0.9261232 0.1565657 0.0796335 1.0764774 -2.3796725 -1.1276603 0.0956900 -0.5330478 -1.5079937 37 Te -0.9261232 -0.1565657 -0.0796335 -1.0764774 -2.3796725 -1.1276603 -0.0956900 -0.5330478 -1.5079937 38 Te -0.9261232 0.1565657 -0.0796335 1.0764774 -2.3796725 1.1276603 -0.0956900 0.5330478 -1.5079937 39 Te -0.9261232 -0.1565657 0.0796335 -1.0764774 -2.3796725 1.1276603 0.0956900 0.5330478 -1.5079937 40 Te -0.9261232 0.1565657 0.0796335 1.0764774 -2.3796725 -1.1276603 0.0956900 -0.5330478 -1.5079937 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 17, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 41, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 65, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (yx) -0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:03:19]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 08:03:20]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 19.810524890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 8.306844650000002 0.000000000000000 c 0.000000000000000 0.000000000000000 9.030686590000000 Atomic positions (fractional): 1 K 0.54406205108166 0.25000000000000 0.41704791567562 39.098 2 K 0.45593794891834 0.75000000000000 0.58295208432438 39.098 3 K 0.95593794891834 0.75000000000000 0.91704791567562 39.098 4 K 0.04406205108166 0.25000000000000 0.08295208432438 39.098 5 K 0.18659686772152 0.25000000000000 0.49903748560525 39.098 6 K 0.81340313227848 0.75000000000000 0.50096251439476 39.098 7 K 0.31340313227848 0.75000000000000 0.99903748560524 39.098 8 K 0.68659686772152 0.25000000000000 0.00096251439475 39.098 9 K 0.71511197441414 0.25000000000000 0.60285547432546 39.098 10 K 0.28488802558586 0.75000000000000 0.39714452567454 39.098 11 K 0.78488802558586 0.75000000000000 0.10285547432546 39.098 12 K 0.21511197441414 0.25000000000000 0.89714452567454 39.098 13 K 0.44002236744070 0.25000000000000 0.92407423975663 39.098 14 K 0.55997763255930 0.75000000000000 0.07592576024337 39.098 15 K 0.05997763255930 0.75000000000000 0.42407423975663 39.098 16 K 0.94002236744070 0.25000000000000 0.57592576024337 39.098 17 As 0.34526510956339 0.25000000000000 0.30714727326303 74.922 18 As 0.65473489043661 0.75000000000000 0.69285272673697 74.922 19 As 0.15473489043661 0.75000000000000 0.80714727326303 74.922 20 As 0.84526510956339 0.25000000000000 0.19285272673697 74.922 21 As 0.38518887349877 0.25000000000000 0.56813322701354 74.922 22 As 0.61481112650124 0.75000000000000 0.43186677298646 74.922 23 As 0.11481112650123 0.75000000000000 0.06813322701354 74.922 24 As 0.88518887349876 0.25000000000000 0.93186677298646 74.922 25 Te 0.41829172499197 0.99874159385231 0.24084749457134 127.600 26 Te 0.58170827500803 0.49874159385231 0.75915250542866 127.600 27 Te 0.08170827500802 0.00125840614769 0.74084749457134 127.600 28 Te 0.91829172499197 0.50125840614769 0.25915250542866 127.600 29 Te 0.58170827500803 0.00125840614769 0.75915250542866 127.600 30 Te 0.41829172499197 0.50125840614769 0.24084749457134 127.600 31 Te 0.91829172499197 0.99874159385231 0.25915250542866 127.600 32 Te 0.08170827500802 0.49874159385231 0.74084749457134 127.600 33 Te 0.18117306022758 0.99099892002864 0.18205005699475 127.600 34 Te 0.81882693977243 0.49099892002864 0.81794994300525 127.600 35 Te 0.31882693977242 0.00900107997136 0.68205005699475 127.600 36 Te 0.68117306022757 0.50900107997136 0.31794994300525 127.600 37 Te 0.81882693977243 0.00900107997136 0.81794994300525 127.600 38 Te 0.18117306022758 0.50900107997136 0.18205005699475 127.600 39 Te 0.68117306022757 0.99099892002864 0.31794994300525 127.600 40 Te 0.31882693977242 0.49099892002864 0.68205005699475 127.600 -------------------------------- supercell --------------------------------- Lattice vectors: a 19.810524890000000 0.000000000000000 0.000000000000000 b 0.000000000000000 16.613689300000004 0.000000000000000 c 0.000000000000000 0.000000000000000 9.030686590000000 Atomic positions (fractional): 1 K 0.54406205108166 0.12500000000000 0.41704791567562 39.098 > 1 2 K 0.54406205108166 0.62500000000000 0.41704791567562 39.098 > 1 3 K 0.45593794891834 0.37500000000000 0.58295208432438 39.098 > 3 4 K 0.45593794891834 0.87500000000000 0.58295208432438 39.098 > 3 5 K 0.95593794891834 0.37500000000000 0.91704791567562 39.098 > 5 6 K 0.95593794891834 0.87500000000000 0.91704791567562 39.098 > 5 7 K 0.04406205108166 0.12500000000000 0.08295208432438 39.098 > 7 8 K 0.04406205108166 0.62500000000000 0.08295208432438 39.098 > 7 9 K 0.18659686772152 0.12500000000000 0.49903748560525 39.098 > 9 10 K 0.18659686772152 0.62500000000000 0.49903748560525 39.098 > 9 11 K 0.81340313227848 0.37500000000000 0.50096251439476 39.098 > 11 12 K 0.81340313227848 0.87500000000000 0.50096251439476 39.098 > 11 13 K 0.31340313227848 0.37500000000000 0.99903748560524 39.098 > 13 14 K 0.31340313227848 0.87500000000000 0.99903748560524 39.098 > 13 15 K 0.68659686772152 0.12500000000000 0.00096251439475 39.098 > 15 16 K 0.68659686772152 0.62500000000000 0.00096251439475 39.098 > 15 17 K 0.71511197441414 0.12500000000000 0.60285547432546 39.098 > 17 18 K 0.71511197441414 0.62500000000000 0.60285547432546 39.098 > 17 19 K 0.28488802558586 0.37500000000000 0.39714452567454 39.098 > 19 20 K 0.28488802558586 0.87500000000000 0.39714452567454 39.098 > 19 21 K 0.78488802558586 0.37500000000000 0.10285547432546 39.098 > 21 22 K 0.78488802558586 0.87500000000000 0.10285547432546 39.098 > 21 23 K 0.21511197441414 0.12500000000000 0.89714452567454 39.098 > 23 24 K 0.21511197441414 0.62500000000000 0.89714452567454 39.098 > 23 25 K 0.44002236744070 0.12500000000000 0.92407423975663 39.098 > 25 26 K 0.44002236744070 0.62500000000000 0.92407423975663 39.098 > 25 27 K 0.55997763255930 0.37500000000000 0.07592576024337 39.098 > 27 28 K 0.55997763255930 0.87500000000000 0.07592576024337 39.098 > 27 29 K 0.05997763255930 0.37500000000000 0.42407423975663 39.098 > 29 30 K 0.05997763255930 0.87500000000000 0.42407423975663 39.098 > 29 31 K 0.94002236744070 0.12500000000000 0.57592576024337 39.098 > 31 32 K 0.94002236744070 0.62500000000000 0.57592576024337 39.098 > 31 33 As 0.34526510956339 0.12500000000000 0.30714727326303 74.922 > 33 34 As 0.34526510956339 0.62500000000000 0.30714727326303 74.922 > 33 35 As 0.65473489043661 0.37500000000000 0.69285272673697 74.922 > 35 36 As 0.65473489043661 0.87500000000000 0.69285272673697 74.922 > 35 37 As 0.15473489043661 0.37500000000000 0.80714727326303 74.922 > 37 38 As 0.15473489043661 0.87500000000000 0.80714727326303 74.922 > 37 39 As 0.84526510956339 0.12500000000000 0.19285272673697 74.922 > 39 40 As 0.84526510956339 0.62500000000000 0.19285272673697 74.922 > 39 41 As 0.38518887349877 0.12500000000000 0.56813322701354 74.922 > 41 42 As 0.38518887349877 0.62500000000000 0.56813322701354 74.922 > 41 43 As 0.61481112650124 0.37500000000000 0.43186677298646 74.922 > 43 44 As 0.61481112650124 0.87500000000000 0.43186677298646 74.922 > 43 45 As 0.11481112650123 0.37500000000000 0.06813322701354 74.922 > 45 46 As 0.11481112650123 0.87500000000000 0.06813322701354 74.922 > 45 47 As 0.88518887349876 0.12500000000000 0.93186677298646 74.922 > 47 48 As 0.88518887349876 0.62500000000000 0.93186677298646 74.922 > 47 49 Te 0.41829172499197 0.49937079692615 0.24084749457134 127.600 > 49 50 Te 0.41829172499197 0.99937079692615 0.24084749457134 127.600 > 49 51 Te 0.58170827500803 0.24937079692615 0.75915250542866 127.600 > 51 52 Te 0.58170827500803 0.74937079692615 0.75915250542866 127.600 > 51 53 Te 0.08170827500802 0.00062920307385 0.74084749457134 127.600 > 53 54 Te 0.08170827500802 0.50062920307385 0.74084749457134 127.600 > 53 55 Te 0.91829172499197 0.25062920307385 0.25915250542866 127.600 > 55 56 Te 0.91829172499197 0.75062920307385 0.25915250542866 127.600 > 55 57 Te 0.58170827500803 0.00062920307385 0.75915250542866 127.600 > 57 58 Te 0.58170827500803 0.50062920307385 0.75915250542866 127.600 > 57 59 Te 0.41829172499197 0.25062920307385 0.24084749457134 127.600 > 59 60 Te 0.41829172499197 0.75062920307385 0.24084749457134 127.600 > 59 61 Te 0.91829172499197 0.49937079692615 0.25915250542866 127.600 > 61 62 Te 0.91829172499197 0.99937079692615 0.25915250542866 127.600 > 61 63 Te 0.08170827500802 0.24937079692615 0.74084749457134 127.600 > 63 64 Te 0.08170827500802 0.74937079692615 0.74084749457134 127.600 > 63 65 Te 0.18117306022758 0.49549946001432 0.18205005699475 127.600 > 65 66 Te 0.18117306022758 0.99549946001432 0.18205005699475 127.600 > 65 67 Te 0.81882693977243 0.24549946001432 0.81794994300525 127.600 > 67 68 Te 0.81882693977243 0.74549946001432 0.81794994300525 127.600 > 67 69 Te 0.31882693977242 0.00450053998568 0.68205005699475 127.600 > 69 70 Te 0.31882693977242 0.50450053998568 0.68205005699475 127.600 > 69 71 Te 0.68117306022757 0.25450053998568 0.31794994300525 127.600 > 71 72 Te 0.68117306022757 0.75450053998568 0.31794994300525 127.600 > 71 73 Te 0.81882693977243 0.00450053998568 0.81794994300525 127.600 > 73 74 Te 0.81882693977243 0.50450053998568 0.81794994300525 127.600 > 73 75 Te 0.18117306022758 0.25450053998568 0.18205005699475 127.600 > 75 76 Te 0.18117306022758 0.75450053998568 0.18205005699475 127.600 > 75 77 Te 0.68117306022757 0.49549946001432 0.31794994300525 127.600 > 77 78 Te 0.68117306022757 0.99549946001432 0.31794994300525 127.600 > 77 79 Te 0.31882693977242 0.24549946001432 0.68205005699475 127.600 > 79 80 Te 0.31882693977242 0.74549946001432 0.68205005699475 127.600 > 79 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.8494284 0.0000000 0.0000000 0.0000000 11.9100799 0.0000000 0.0000000 0.0000000 5.4967780 -------------------------- Born effective charges -------------------------- 1 K 1.5194806 0.0000000 0.2218236 0.0000000 1.5257363 0.0000000 0.1980565 0.0000000 0.7380317 2 K 1.5194806 0.0000000 0.2218236 0.0000000 1.5257363 0.0000000 0.1980565 0.0000000 0.7380317 3 K 1.5194806 0.0000000 -0.2218236 0.0000000 1.5257363 0.0000000 -0.1980565 0.0000000 0.7380317 4 K 1.5194806 0.0000000 -0.2218236 0.0000000 1.5257363 0.0000000 -0.1980565 0.0000000 0.7380317 5 K 1.0580636 0.0000000 0.0665880 0.0000000 1.6839077 0.0000000 -0.2219628 0.0000000 1.4334715 6 K 1.0580636 0.0000000 0.0665880 0.0000000 1.6839077 0.0000000 -0.2219628 0.0000000 1.4334715 7 K 1.0580636 0.0000000 -0.0665880 0.0000000 1.6839077 0.0000000 0.2219628 0.0000000 1.4334715 8 K 1.0580636 0.0000000 -0.0665880 0.0000000 1.6839077 0.0000000 0.2219628 0.0000000 1.4334715 9 K 0.9511742 0.0000000 0.1671542 0.0000000 1.4694639 0.0000000 0.2396180 0.0000000 0.9865047 10 K 0.9511742 0.0000000 0.1671542 0.0000000 1.4694639 0.0000000 0.2396180 0.0000000 0.9865047 11 K 0.9511742 0.0000000 -0.1671542 0.0000000 1.4694639 0.0000000 -0.2396180 0.0000000 0.9865047 12 K 0.9511742 0.0000000 -0.1671542 0.0000000 1.4694639 0.0000000 -0.2396180 0.0000000 0.9865047 13 K 1.2774668 0.0000000 -0.1431456 0.0000000 1.3248878 0.0000000 -0.0081644 0.0000000 1.7067833 14 K 1.2774668 0.0000000 -0.1431456 0.0000000 1.3248878 0.0000000 -0.0081644 0.0000000 1.7067833 15 K 1.2774668 0.0000000 0.1431456 0.0000000 1.3248878 0.0000000 0.0081644 0.0000000 1.7067833 16 K 1.2774668 0.0000000 0.1431456 0.0000000 1.3248878 0.0000000 0.0081644 0.0000000 1.7067833 17 As -0.0344439 0.0000000 -0.0137870 0.0000000 2.7868639 0.0000000 -0.2528546 0.0000000 0.4555434 18 As -0.0344439 0.0000000 -0.0137870 0.0000000 2.7868639 0.0000000 -0.2528546 0.0000000 0.4555434 19 As -0.0344439 0.0000000 0.0137870 0.0000000 2.7868639 0.0000000 0.2528546 0.0000000 0.4555434 20 As -0.0344439 0.0000000 0.0137870 0.0000000 2.7868639 0.0000000 0.2528546 0.0000000 0.4555434 21 As -0.3908361 0.0000000 -0.4142254 0.0000000 2.3912715 0.0000000 -0.4057050 0.0000000 0.6054539 22 As -0.3908361 0.0000000 -0.4142254 0.0000000 2.3912715 0.0000000 -0.4057050 0.0000000 0.6054539 23 As -0.3908361 0.0000000 0.4142254 0.0000000 2.3912715 0.0000000 0.4057050 0.0000000 0.6054539 24 As -0.3908361 0.0000000 0.4142254 0.0000000 2.3912715 0.0000000 0.4057050 0.0000000 0.6054539 25 Te -1.2643294 0.4928824 0.1993534 2.1725791 -3.2113931 -1.1069955 0.0154295 -0.4016946 -1.4549006 26 Te -1.2643294 -0.4928824 0.1993534 -2.1725791 -3.2113931 1.1069955 0.0154295 0.4016946 -1.4549006 27 Te -1.2643294 0.4928824 -0.1993534 2.1725791 -3.2113931 1.1069955 -0.0154295 0.4016946 -1.4549006 28 Te -1.2643294 -0.4928824 -0.1993534 -2.1725791 -3.2113931 -1.1069955 -0.0154295 -0.4016946 -1.4549006 29 Te -1.2643294 0.4928824 0.1993534 2.1725791 -3.2113931 -1.1069955 0.0154295 -0.4016946 -1.4549006 30 Te -1.2643294 -0.4928824 0.1993534 -2.1725791 -3.2113931 1.1069955 0.0154295 0.4016946 -1.4549006 31 Te -1.2643294 0.4928824 -0.1993534 2.1725791 -3.2113931 1.1069955 -0.0154295 0.4016946 -1.4549006 32 Te -1.2643294 -0.4928824 -0.1993534 -2.1725791 -3.2113931 -1.1069955 -0.0154295 -0.4016946 -1.4549006 33 Te -0.9261232 -0.1565657 -0.0796335 -1.0764774 -2.3796725 -1.1276603 -0.0956900 -0.5330478 -1.5079937 34 Te -0.9261232 0.1565657 -0.0796335 1.0764774 -2.3796725 1.1276603 -0.0956900 0.5330478 -1.5079937 35 Te -0.9261232 -0.1565657 0.0796335 -1.0764774 -2.3796725 1.1276603 0.0956900 0.5330478 -1.5079937 36 Te -0.9261232 0.1565657 0.0796335 1.0764774 -2.3796725 -1.1276603 0.0956900 -0.5330478 -1.5079937 37 Te -0.9261232 -0.1565657 -0.0796335 -1.0764774 -2.3796725 -1.1276603 -0.0956900 -0.5330478 -1.5079937 38 Te -0.9261232 0.1565657 -0.0796335 1.0764774 -2.3796725 1.1276603 -0.0956900 0.5330478 -1.5079937 39 Te -0.9261232 -0.1565657 0.0796335 -1.0764774 -2.3796725 1.1276603 0.0956900 0.5330478 -1.5079937 40 Te -0.9261232 0.1565657 0.0796335 1.0764774 -2.3796725 -1.1276603 0.0956900 -0.5330478 -1.5079937 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 3 6 6 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.36, Number of G-points: 295, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/32) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.365 ( 0.000 0.000 0.000) 0.000 0.418 ( 0.000 0.000 0.000) 0.000 0.500 ( 0.000 0.000 0.000) 0.000 0.527 ( 0.000 0.000 0.000) 0.000 0.578 ( 0.000 0.000 0.000) 0.000 0.744 ( 0.000 0.000 0.000) 0.000 0.803 ( 0.000 0.000 0.000) 0.000 0.815 ( 0.000 0.000 0.000) 0.000 0.865 ( 0.000 0.000 0.000) 0.000 0.962 ( 0.000 0.000 0.000) 0.000 0.972 ( 0.000 0.000 0.000) 0.000 1.013 ( 0.000 0.000 0.000) 0.000 1.050 ( 0.000 0.000 0.000) 0.000 1.076 ( 0.000 0.000 0.000) 0.000 1.152 ( 0.000 0.000 0.000) 0.000 1.187 ( 0.000 0.000 0.000) 0.000 1.191 ( 0.000 0.000 0.000) 0.000 1.224 ( 0.000 0.000 0.000) 0.000 1.228 ( 0.000 0.000 0.000) 0.000 1.237 ( 0.000 0.000 0.000) 0.000 1.255 ( 0.000 0.000 0.000) 0.000 1.262 ( 0.000 0.000 0.000) 0.000 1.268 ( 0.000 0.000 0.000) 0.000 1.315 ( 0.000 0.000 0.000) 0.000 1.336 ( 0.000 0.000 0.000) 0.000 1.344 ( 0.000 0.000 0.000) 0.000 1.364 ( 0.000 0.000 0.000) 0.000 1.371 ( 0.000 0.000 0.000) 0.000 1.392 ( 0.000 0.000 0.000) 0.000 1.540 ( 0.000 0.000 0.000) 0.000 1.651 ( 0.000 0.000 0.000) 0.000 1.777 ( 0.000 0.000 0.000) 0.000 1.839 ( 0.000 0.000 0.000) 0.000 1.849 ( 0.000 0.000 0.000) 0.000 1.875 ( 0.000 0.000 0.000) 0.000 1.881 ( 0.000 0.000 0.000) 0.000 1.932 ( 0.000 0.000 0.000) 0.000 1.935 ( 0.000 0.000 0.000) 0.000 1.972 ( 0.000 0.000 0.000) 0.000 1.996 ( 0.000 0.000 0.000) 0.000 2.029 ( 0.000 0.000 0.000) 0.000 2.030 ( 0.000 0.000 0.000) 0.000 2.044 ( 0.000 0.000 0.000) 0.000 2.092 ( 0.000 0.000 0.000) 0.000 2.094 ( 0.000 0.000 0.000) 0.000 2.103 ( 0.000 0.000 0.000) 0.000 2.122 ( 0.000 0.000 0.000) 0.000 2.131 ( 0.000 0.000 0.000) 0.000 2.181 ( 0.000 0.000 0.000) 0.000 2.238 ( 0.000 0.000 0.000) 0.000 2.254 ( 0.000 0.000 0.000) 0.000 2.286 ( 0.000 0.000 0.000) 0.000 2.309 ( 0.000 0.000 0.000) 0.000 2.322 ( 0.000 0.000 0.000) 0.000 2.331 ( 0.000 0.000 0.000) 0.000 2.349 ( 0.000 0.000 0.000) 0.000 2.394 ( 0.000 0.000 0.000) 0.000 2.409 ( 0.000 0.000 0.000) 0.000 2.449 ( 0.000 0.000 0.000) 0.000 2.480 ( 0.000 0.000 0.000) 0.000 2.526 ( 0.000 0.000 0.000) 0.000 2.541 ( 0.000 0.000 0.000) 0.000 2.551 ( 0.000 0.000 0.000) 0.000 2.556 ( 0.000 0.000 0.000) 0.000 2.584 ( 0.000 0.000 0.000) 0.000 2.629 ( 0.000 0.000 0.000) 0.000 2.692 ( 0.000 0.000 0.000) 0.000 2.720 ( 0.000 0.000 0.000) 0.000 2.742 ( 0.000 0.000 0.000) 0.000 2.742 ( 0.000 0.000 0.000) 0.000 2.811 ( 0.000 0.000 0.000) 0.000 2.847 ( 0.000 0.000 0.000) 0.000 2.850 ( 0.000 0.000 0.000) 0.000 2.857 ( 0.000 0.000 0.000) 0.000 2.878 ( 0.000 0.000 0.000) 0.000 2.886 ( 0.000 0.000 0.000) 0.000 2.907 ( 0.000 0.000 0.000) 0.000 3.179 ( 0.000 0.000 0.000) 0.000 3.204 ( 0.000 0.000 0.000) 0.000 3.272 ( 0.000 0.000 0.000) 0.000 3.279 ( 0.000 0.000 0.000) 0.000 3.339 ( 0.000 0.000 0.000) 0.000 3.358 ( 0.000 0.000 0.000) 0.000 3.442 ( 0.000 0.000 0.000) 0.000 3.472 ( 0.000 0.000 0.000) 0.000 3.557 ( 0.000 0.000 0.000) 0.000 3.593 ( 0.000 0.000 0.000) 0.000 3.599 ( 0.000 0.000 0.000) 0.000 3.637 ( 0.000 0.000 0.000) 0.000 3.650 ( 0.000 0.000 0.000) 0.000 3.789 ( 0.000 0.000 0.000) 0.000 3.790 ( 0.000 0.000 0.000) 0.000 3.891 ( 0.000 0.000 0.000) 0.000 4.501 ( 0.000 0.000 0.000) 0.000 4.509 ( 0.000 0.000 0.000) 0.000 4.610 ( 0.000 0.000 0.000) 0.000 4.612 ( 0.000 0.000 0.000) 0.000 5.982 ( 0.000 0.000 0.000) 0.000 5.984 ( 0.000 0.000 0.000) 0.000 6.057 ( 0.000 0.000 0.000) 0.000 6.064 ( 0.000 0.000 0.000) 0.000 6.064 ( 0.000 0.000 0.000) 0.000 6.065 ( 0.000 0.000 0.000) 0.000 6.071 ( 0.000 0.000 0.000) 0.000 6.074 ( 0.000 0.000 0.000) 0.000 6.116 ( 0.000 0.000 0.000) 0.000 6.196 ( 0.000 0.000 0.000) 0.000 6.200 ( 0.000 0.000 0.000) 0.000 6.248 ( 0.000 0.000 0.000) 0.000 6.257 ( 0.000 0.000 0.000) 0.000 6.283 ( 0.000 0.000 0.000) 0.000 6.332 ( 0.000 0.000 0.000) 0.000 6.355 ( 0.000 0.000 0.000) 0.000 7.287 ( 0.000 0.000 0.000) 0.000 7.311 ( 0.000 0.000 0.000) 0.000 7.319 ( 0.000 0.000 0.000) 0.000 7.338 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/32) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.201 ( 11.429 0.000 0.000) 11.429 0.207 ( 11.400 0.000 0.000) 11.400 0.345 ( -3.618 0.000 0.000) 3.618 0.373 ( 3.498 0.000 0.000) 3.498 0.387 ( 8.849 0.000 0.000) 8.849 0.419 ( 0.413 0.000 0.000) 0.413 0.461 ( -5.303 0.000 0.000) 5.303 0.689 ( 7.424 0.000 0.000) 7.424 0.723 ( -17.420 0.000 0.000) 17.420 0.759 ( 1.624 0.000 0.000) 1.624 0.788 ( -1.491 0.000 0.000) 1.491 0.793 ( -5.084 0.000 0.000) 5.084 0.906 ( 3.514 0.000 0.000) 3.514 0.955 ( -2.025 0.000 0.000) 2.025 1.013 ( 0.347 0.000 0.000) 0.347 1.039 ( -2.810 0.000 0.000) 2.810 1.155 ( 0.646 0.000 0.000) 0.646 1.162 ( 5.866 0.000 0.000) 5.866 1.174 ( -1.372 0.000 0.000) 1.372 1.198 ( 0.939 0.000 0.000) 0.939 1.215 ( -0.907 0.000 0.000) 0.907 1.236 ( 0.825 0.000 0.000) 0.825 1.248 ( -4.824 0.000 0.000) 4.824 1.251 ( -0.841 0.000 0.000) 0.841 1.257 ( 1.365 0.000 0.000) 1.365 1.270 ( -0.429 0.000 0.000) 0.429 1.296 ( 2.474 0.000 0.000) 2.474 1.326 ( 0.407 0.000 0.000) 0.407 1.348 ( -1.103 0.000 0.000) 1.103 1.360 ( -1.171 0.000 0.000) 1.171 1.421 ( 3.283 0.000 0.000) 3.283 1.427 ( 2.526 0.000 0.000) 2.526 1.560 ( 2.484 0.000 0.000) 2.484 1.618 ( -3.557 0.000 0.000) 3.557 1.788 ( 1.285 0.000 0.000) 1.285 1.820 ( -2.360 0.000 0.000) 2.360 1.853 ( 1.583 0.000 0.000) 1.583 1.878 ( -0.440 0.000 0.000) 0.440 1.918 ( -0.551 0.000 0.000) 0.551 1.940 ( -2.489 0.000 0.000) 2.489 1.970 ( 2.778 0.000 0.000) 2.778 1.996 ( -0.264 0.000 0.000) 0.264 2.015 ( -0.670 0.000 0.000) 0.670 2.021 ( -0.950 0.000 0.000) 0.950 2.034 ( 0.716 0.000 0.000) 0.716 2.063 ( -2.497 0.000 0.000) 2.497 2.091 ( 1.830 0.000 0.000) 1.830 2.105 ( 0.424 0.000 0.000) 0.424 2.127 ( 0.219 0.000 0.000) 0.219 2.129 ( -0.131 0.000 0.000) 0.131 2.189 ( 3.692 0.000 0.000) 3.692 2.210 ( 2.416 0.000 0.000) 2.416 2.243 ( 0.460 0.000 0.000) 0.460 2.264 ( -3.319 0.000 0.000) 3.319 2.298 ( 1.414 0.000 0.000) 1.414 2.298 ( -1.036 0.000 0.000) 1.036 2.324 ( -4.205 0.000 0.000) 4.205 2.329 ( -1.952 0.000 0.000) 1.952 2.367 ( 2.259 0.000 0.000) 2.259 2.412 ( -2.732 0.000 0.000) 2.732 2.424 ( 3.147 0.000 0.000) 3.147 2.481 ( -2.382 0.000 0.000) 2.382 2.488 ( 2.466 0.000 0.000) 2.466 2.511 ( 0.313 0.000 0.000) 0.313 2.516 ( -0.918 0.000 0.000) 0.918 2.537 ( -1.548 0.000 0.000) 1.548 2.608 ( 4.994 0.000 0.000) 4.994 2.611 ( 1.649 0.000 0.000) 1.649 2.628 ( -0.361 0.000 0.000) 0.361 2.694 ( -1.162 0.000 0.000) 1.162 2.697 ( -2.638 0.000 0.000) 2.638 2.721 ( -1.875 0.000 0.000) 1.875 2.772 ( 2.639 0.000 0.000) 2.639 2.807 ( -1.049 0.000 0.000) 1.049 2.854 ( 0.833 0.000 0.000) 0.833 2.860 ( 0.301 0.000 0.000) 0.301 2.861 ( 0.301 0.000 0.000) 0.301 2.870 ( -0.839 0.000 0.000) 0.839 2.893 ( 0.907 0.000 0.000) 0.907 2.912 ( -1.185 0.000 0.000) 1.185 3.185 ( 0.651 0.000 0.000) 0.651 3.198 ( -0.691 0.000 0.000) 0.691 3.280 ( 0.164 0.000 0.000) 0.164 3.285 ( -0.406 0.000 0.000) 0.406 3.350 ( 0.817 0.000 0.000) 0.817 3.358 ( -0.119 0.000 0.000) 0.119 3.479 ( 0.727 0.000 0.000) 0.727 3.491 ( -0.595 0.000 0.000) 0.595 3.572 ( 1.804 0.000 0.000) 1.804 3.594 ( 0.187 0.000 0.000) 0.187 3.598 ( -0.186 0.000 0.000) 0.186 3.612 ( -2.529 0.000 0.000) 2.529 3.789 ( 0.029 0.000 0.000) 0.029 3.790 ( -0.029 0.000 0.000) 0.029 3.911 ( 2.035 0.000 0.000) 2.035 3.945 ( -1.600 0.000 0.000) 1.600 4.503 ( 0.231 0.000 0.000) 0.231 4.508 ( -0.265 0.000 0.000) 0.265 4.610 ( 0.059 0.000 0.000) 0.059 4.611 ( -0.053 0.000 0.000) 0.053 5.982 ( -0.017 0.000 0.000) 0.017 5.983 ( -0.100 0.000 0.000) 0.100 6.065 ( 0.027 0.000 0.000) 0.027 6.066 ( -0.044 0.000 0.000) 0.044 6.067 ( 0.181 0.000 0.000) 0.181 6.067 ( 0.163 0.000 0.000) 0.163 6.072 ( 0.100 0.000 0.000) 0.100 6.074 ( -0.084 0.000 0.000) 0.084 6.126 ( 1.358 0.000 0.000) 1.358 6.161 ( -2.647 0.000 0.000) 2.647 6.209 ( 0.900 0.000 0.000) 0.900 6.230 ( -1.435 0.000 0.000) 1.435 6.295 ( 2.988 0.000 0.000) 2.988 6.302 ( 1.512 0.000 0.000) 1.512 6.324 ( -0.972 0.000 0.000) 0.972 6.338 ( -1.925 0.000 0.000) 1.925 7.297 ( 0.293 0.000 0.000) 0.293 7.304 ( -0.512 0.000 0.000) 0.512 7.327 ( 0.584 0.000 0.000) 0.584 7.335 ( -0.364 0.000 0.000) 0.364 ======================= Grid point 3 (3/32) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.190 ( 0.000 13.335 0.000) 13.335 0.228 ( 0.000 11.751 0.000) 11.751 0.496 ( 0.000 1.730 0.000) 1.730 0.558 ( 0.000 6.722 0.000) 6.722 0.566 ( 0.000 25.941 0.000) 25.941 0.577 ( 0.000 14.685 0.000) 14.685 0.635 ( 0.000 8.751 0.000) 8.751 0.677 ( 0.000 9.713 0.000) 9.713 0.770 ( 0.000 -2.956 0.000) 2.956 0.804 ( 0.000 3.207 0.000) 3.207 0.840 ( 0.000 3.682 0.000) 3.682 0.844 ( 0.000 -0.779 0.000) 0.779 0.968 ( 0.000 -1.044 0.000) 1.044 0.985 ( 0.000 2.478 0.000) 2.478 0.999 ( 0.000 -1.524 0.000) 1.524 1.012 ( 0.000 -4.604 0.000) 4.604 1.028 ( 0.000 -3.258 0.000) 3.258 1.159 ( 0.000 2.702 0.000) 2.702 1.178 ( 0.000 -2.064 0.000) 2.064 1.195 ( 0.000 1.623 0.000) 1.623 1.244 ( 0.000 -1.219 0.000) 1.219 1.249 ( 0.000 1.281 0.000) 1.281 1.283 ( 0.000 1.873 0.000) 1.873 1.312 ( 0.000 -1.508 0.000) 1.508 1.344 ( 0.000 6.003 0.000) 6.003 1.347 ( 0.000 6.372 0.000) 6.372 1.353 ( 0.000 1.815 0.000) 1.815 1.364 ( 0.000 0.179 0.000) 0.179 1.373 ( 0.000 1.775 0.000) 1.775 1.375 ( 0.000 4.649 0.000) 4.649 1.430 ( 0.000 3.539 0.000) 3.539 1.466 ( 0.000 4.366 0.000) 4.366 1.536 ( 0.000 -0.245 0.000) 0.245 1.637 ( 0.000 -1.333 0.000) 1.333 1.795 ( 0.000 1.104 0.000) 1.104 1.824 ( 0.000 -1.129 0.000) 1.129 1.844 ( 0.000 -0.970 0.000) 0.970 1.851 ( 0.000 -2.006 0.000) 2.006 1.888 ( 0.000 0.477 0.000) 0.477 1.914 ( 0.000 -2.131 0.000) 2.131 1.932 ( 0.000 -2.043 0.000) 2.043 1.948 ( 0.000 0.679 0.000) 0.679 2.005 ( 0.000 -1.397 0.000) 1.397 2.049 ( 0.000 1.557 0.000) 1.557 2.050 ( 0.000 0.503 0.000) 0.503 2.061 ( 0.000 -3.128 0.000) 3.128 2.082 ( 0.000 -2.527 0.000) 2.527 2.085 ( 0.000 -2.083 0.000) 2.083 2.090 ( 0.000 1.582 0.000) 1.582 2.108 ( 0.000 -1.496 0.000) 1.496 2.139 ( 0.000 -1.256 0.000) 1.256 2.191 ( 0.000 0.771 0.000) 0.771 2.196 ( 0.000 -2.078 0.000) 2.078 2.285 ( 0.000 2.879 0.000) 2.879 2.295 ( 0.000 -0.001 0.000) 0.001 2.295 ( 0.000 -3.633 0.000) 3.633 2.325 ( 0.000 0.766 0.000) 0.766 2.330 ( 0.000 1.440 0.000) 1.440 2.333 ( 0.000 -0.072 0.000) 0.072 2.372 ( 0.000 -1.035 0.000) 1.035 2.411 ( 0.000 -0.216 0.000) 0.216 2.432 ( 0.000 -3.052 0.000) 3.052 2.448 ( 0.000 -2.838 0.000) 2.838 2.506 ( 0.000 4.532 0.000) 4.532 2.522 ( 0.000 0.878 0.000) 0.878 2.535 ( 0.000 -1.503 0.000) 1.503 2.647 ( 0.000 2.747 0.000) 2.747 2.667 ( 0.000 2.958 0.000) 2.958 2.670 ( 0.000 -0.933 0.000) 0.933 2.708 ( 0.000 -1.828 0.000) 1.828 2.739 ( 0.000 -0.179 0.000) 0.179 2.753 ( 0.000 -5.919 0.000) 5.919 2.773 ( 0.000 1.706 0.000) 1.706 2.796 ( 0.000 -1.335 0.000) 1.335 2.825 ( 0.000 -1.965 0.000) 1.965 2.866 ( 0.000 1.904 0.000) 1.904 2.874 ( 0.000 3.829 0.000) 3.829 2.891 ( 0.000 1.479 0.000) 1.479 2.937 ( 0.000 0.534 0.000) 0.534 2.939 ( 0.000 4.146 0.000) 4.146 3.186 ( 0.000 0.606 0.000) 0.606 3.206 ( 0.000 0.268 0.000) 0.268 3.262 ( 0.000 -0.917 0.000) 0.917 3.271 ( 0.000 -0.783 0.000) 0.783 3.330 ( 0.000 -0.797 0.000) 0.797 3.345 ( 0.000 -1.141 0.000) 1.141 3.418 ( 0.000 -2.223 0.000) 2.223 3.424 ( 0.000 -3.237 0.000) 3.237 3.557 ( 0.000 0.049 0.000) 0.049 3.581 ( 0.000 -1.099 0.000) 1.099 3.596 ( 0.000 -1.348 0.000) 1.348 3.671 ( 0.000 4.313 0.000) 4.313 3.702 ( 0.000 4.147 0.000) 4.147 3.720 ( 0.000 -5.842 0.000) 5.842 3.858 ( 0.000 -1.161 0.000) 1.161 3.874 ( 0.000 0.087 0.000) 0.087 4.474 ( 0.000 -2.049 0.000) 2.049 4.491 ( 0.000 -1.541 0.000) 1.541 4.576 ( 0.000 -2.869 0.000) 2.869 4.589 ( 0.000 -2.165 0.000) 2.165 6.016 ( 0.000 -2.217 0.000) 2.217 6.016 ( 0.000 2.147 0.000) 2.147 6.022 ( 0.000 2.999 0.000) 2.999 6.036 ( 0.000 -1.950 0.000) 1.950 6.039 ( 0.000 -0.742 0.000) 0.742 6.049 ( 0.000 -1.833 0.000) 1.833 6.110 ( 0.000 1.890 0.000) 1.890 6.121 ( 0.000 2.791 0.000) 2.791 6.182 ( 0.000 -1.515 0.000) 1.515 6.228 ( 0.000 -1.483 0.000) 1.483 6.231 ( 0.000 -1.094 0.000) 1.094 6.300 ( 0.000 -3.038 0.000) 3.038 6.309 ( 0.000 4.114 0.000) 4.114 6.331 ( 0.000 4.446 0.000) 4.446 6.381 ( 0.000 2.115 0.000) 2.115 6.507 ( 0.000 -1.454 0.000) 1.454 7.276 ( 0.000 -1.002 0.000) 1.002 7.296 ( 0.000 -1.346 0.000) 1.346 7.303 ( 0.000 -1.407 0.000) 1.407 7.320 ( 0.000 -1.693 0.000) 1.693 ======================= Grid point 4 (4/32) ======================= q-point: ( 0.33 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.264 ( 7.278 8.224 0.000) 10.981 0.371 ( 12.035 6.979 0.000) 13.912 0.396 ( -7.354 3.598 0.000) 8.187 0.556 ( -7.010 11.743 0.000) 13.676 0.588 ( 0.444 12.715 0.000) 12.723 0.594 ( -2.497 9.127 0.000) 9.462 0.632 ( 7.504 20.606 0.000) 21.930 0.694 ( 5.924 2.244 0.000) 6.335 0.771 ( -3.497 3.634 0.000) 5.043 0.801 ( -7.627 4.583 0.000) 8.898 0.809 ( 0.424 2.317 0.000) 2.355 0.816 ( -2.182 2.210 0.000) 3.106 0.910 ( 0.938 0.275 0.000) 0.978 0.941 ( -2.227 -0.754 0.000) 2.351 1.006 ( 0.365 -1.753 0.000) 1.790 1.012 ( -0.494 -2.480 0.000) 2.529 1.112 ( 5.124 -2.659 0.000) 5.773 1.173 ( -1.313 -0.955 0.000) 1.624 1.190 ( 2.683 1.507 0.000) 3.077 1.212 ( 0.997 2.094 0.000) 2.320 1.228 ( -1.078 -2.931 0.000) 3.123 1.237 ( -0.954 1.802 0.000) 2.039 1.260 ( -1.844 0.760 0.000) 1.994 1.272 ( -3.502 2.068 0.000) 4.067 1.316 ( -0.557 1.295 0.000) 1.409 1.322 ( -0.892 4.330 0.000) 4.421 1.372 ( 0.388 4.244 0.000) 4.262 1.373 ( 0.204 3.248 0.000) 3.254 1.384 ( 1.719 3.595 0.000) 3.984 1.408 ( -0.100 2.878 0.000) 2.880 1.454 ( 1.721 3.360 0.000) 3.776 1.458 ( 0.480 4.863 0.000) 4.886 1.553 ( 2.199 -0.386 0.000) 2.232 1.605 ( -3.240 -1.061 0.000) 3.409 1.802 ( 0.854 0.788 0.000) 1.162 1.823 ( -1.314 -0.305 0.000) 1.349 1.840 ( 1.076 -0.765 0.000) 1.320 1.858 ( -0.089 -1.716 0.000) 1.718 1.904 ( -0.355 -1.471 0.000) 1.513 1.913 ( -1.062 -2.055 0.000) 2.313 1.920 ( 2.840 -2.343 0.000) 3.681 1.963 ( -1.366 -2.177 0.000) 2.570 1.997 ( 1.437 0.870 0.000) 1.680 2.025 ( -1.065 0.909 0.000) 1.400 2.057 ( -0.915 -0.224 0.000) 0.942 2.058 ( 0.009 1.735 0.000) 1.735 2.075 ( -0.205 -2.354 0.000) 2.363 2.076 ( -0.770 -4.217 0.000) 4.286 2.106 ( 0.670 -1.624 0.000) 1.757 2.116 ( -0.080 -2.007 0.000) 2.009 2.173 ( 4.364 -1.138 0.000) 4.510 2.214 ( 1.364 -1.086 0.000) 1.744 2.216 ( 2.135 -0.566 0.000) 2.209 2.252 ( -2.605 0.084 0.000) 2.607 2.263 ( -1.224 2.540 0.000) 2.820 2.275 ( -3.273 1.123 0.000) 3.460 2.312 ( -0.595 -0.810 0.000) 1.005 2.319 ( -1.302 -0.624 0.000) 1.444 2.359 ( 2.172 -1.015 0.000) 2.398 2.388 ( -0.280 -1.314 0.000) 1.344 2.411 ( 1.142 -0.337 0.000) 1.191 2.430 ( -0.536 -2.181 0.000) 2.246 2.484 ( 2.893 -1.821 0.000) 3.418 2.514 ( -0.119 1.340 0.000) 1.345 2.533 ( 0.291 0.867 0.000) 0.915 2.535 ( 0.827 1.053 0.000) 1.339 2.628 ( -0.952 1.140 0.000) 1.485 2.635 ( -1.660 -0.431 0.000) 1.715 2.654 ( -0.953 1.811 0.000) 2.046 2.675 ( -3.618 -1.258 0.000) 3.830 2.749 ( 2.521 -2.451 0.000) 3.516 2.775 ( -0.579 -0.729 0.000) 0.931 2.802 ( 2.376 -2.552 0.000) 3.487 2.817 ( 2.270 1.959 0.000) 2.998 2.825 ( -0.337 -1.654 0.000) 1.688 2.855 ( -1.859 4.819 0.000) 5.165 2.872 ( 0.691 1.476 0.000) 1.629 2.886 ( -0.699 1.062 0.000) 1.272 2.932 ( -0.353 1.708 0.000) 1.744 2.933 ( -0.439 3.678 0.000) 3.704 3.190 ( 0.532 0.534 0.000) 0.754 3.201 ( -0.577 0.364 0.000) 0.682 3.266 ( 0.296 -1.186 0.000) 1.223 3.270 ( -0.139 -0.939 0.000) 0.949 3.338 ( 0.607 -1.031 0.000) 1.196 3.344 ( -0.116 -1.177 0.000) 1.182 3.428 ( 0.618 -3.382 0.000) 3.438 3.429 ( 0.390 -3.367 0.000) 3.389 3.559 ( 0.746 -0.679 0.000) 1.009 3.581 ( -1.513 -1.388 0.000) 2.053 3.616 ( 3.051 -1.579 0.000) 3.436 3.658 ( -1.622 2.028 0.000) 2.597 3.704 ( 0.272 2.307 0.000) 2.323 3.713 ( -0.672 -3.258 0.000) 3.327 3.864 ( 0.581 -1.115 0.000) 1.257 3.872 ( -0.268 -0.465 0.000) 0.537 4.478 ( 0.445 -1.880 0.000) 1.932 4.487 ( -0.429 -1.627 0.000) 1.683 4.579 ( 0.311 -2.651 0.000) 2.670 4.585 ( -0.381 -2.284 0.000) 2.316 6.015 ( 0.004 -0.313 0.000) 0.313 6.016 ( -0.073 1.255 0.000) 1.257 6.027 ( 0.414 1.015 0.000) 1.096 6.033 ( -0.272 -0.603 0.000) 0.662 6.043 ( 0.285 -1.404 0.000) 1.433 6.047 ( -0.207 -1.702 0.000) 1.715 6.112 ( 0.191 2.142 0.000) 2.151 6.117 ( -0.352 2.589 0.000) 2.613 6.189 ( 0.753 -1.514 0.000) 1.691 6.206 ( -1.211 -1.455 0.000) 1.893 6.262 ( 2.040 -1.800 0.000) 2.720 6.290 ( -1.139 -2.848 0.000) 3.067 6.329 ( 2.363 4.525 0.000) 5.104 6.352 ( 2.503 4.960 0.000) 5.556 6.366 ( -1.630 2.360 0.000) 2.868 6.432 ( -6.615 4.692 0.000) 8.110 7.280 ( 0.429 -1.168 0.000) 1.245 7.289 ( -0.537 -1.273 0.000) 1.382 7.310 ( 0.500 -1.520 0.000) 1.600 7.317 ( -0.307 -1.643 0.000) 1.672 ======================= Grid point 6 (5/32) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 0.000 11.150 0.000) 11.150 0.480 ( 0.000 14.248 0.000) 14.248 0.577 ( 0.000 5.546 0.000) 5.546 0.653 ( 0.000 4.827 0.000) 4.827 0.694 ( 0.000 -1.094 0.000) 1.094 0.745 ( 0.000 -1.076 0.000) 1.076 0.817 ( 0.000 -2.137 0.000) 2.137 0.830 ( 0.000 4.704 0.000) 4.704 0.838 ( 0.000 1.781 0.000) 1.781 0.881 ( 0.000 7.721 0.000) 7.721 0.915 ( 0.000 -2.820 0.000) 2.820 0.928 ( 0.000 -4.375 0.000) 4.375 0.946 ( 0.000 1.889 0.000) 1.889 0.947 ( 0.000 0.791 0.000) 0.791 0.975 ( 0.000 2.042 0.000) 2.042 0.994 ( 0.000 11.884 0.000) 11.884 1.072 ( 0.000 4.202 0.000) 4.202 1.163 ( 0.000 2.073 0.000) 2.073 1.166 ( 0.000 -2.629 0.000) 2.629 1.209 ( 0.000 -0.930 0.000) 0.930 1.256 ( 0.000 2.763 0.000) 2.763 1.264 ( 0.000 1.051 0.000) 1.051 1.296 ( 0.000 0.919 0.000) 0.919 1.319 ( 0.000 1.093 0.000) 1.093 1.357 ( 0.000 -1.168 0.000) 1.168 1.397 ( 0.000 2.099 0.000) 2.099 1.408 ( 0.000 3.463 0.000) 3.463 1.465 ( 0.000 4.935 0.000) 4.935 1.480 ( 0.000 4.845 0.000) 4.845 1.491 ( 0.000 6.161 0.000) 6.161 1.531 ( 0.000 -0.534 0.000) 0.534 1.545 ( 0.000 7.516 0.000) 7.516 1.574 ( 0.000 5.493 0.000) 5.493 1.616 ( 0.000 0.144 0.000) 0.144 1.787 ( 0.000 -2.636 0.000) 2.636 1.795 ( 0.000 -3.772 0.000) 3.772 1.812 ( 0.000 0.266 0.000) 0.266 1.816 ( 0.000 -1.067 0.000) 1.067 1.857 ( 0.000 -2.537 0.000) 2.537 1.877 ( 0.000 -1.887 0.000) 1.887 1.909 ( 0.000 -0.934 0.000) 0.934 1.942 ( 0.000 -0.595 0.000) 0.595 1.963 ( 0.000 -5.814 0.000) 5.814 1.984 ( 0.000 -5.247 0.000) 5.247 2.005 ( 0.000 0.634 0.000) 0.634 2.039 ( 0.000 -2.387 0.000) 2.387 2.064 ( 0.000 0.658 0.000) 0.658 2.105 ( 0.000 2.444 0.000) 2.444 2.106 ( 0.000 2.445 0.000) 2.445 2.115 ( 0.000 1.412 0.000) 1.412 2.136 ( 0.000 1.294 0.000) 1.294 2.183 ( 0.000 0.063 0.000) 0.063 2.199 ( 0.000 0.096 0.000) 0.096 2.231 ( 0.000 -2.449 0.000) 2.449 2.279 ( 0.000 -2.404 0.000) 2.404 2.285 ( 0.000 -4.980 0.000) 4.980 2.295 ( 0.000 -1.132 0.000) 1.132 2.353 ( 0.000 1.451 0.000) 1.451 2.368 ( 0.000 -0.606 0.000) 0.606 2.390 ( 0.000 -2.407 0.000) 2.407 2.400 ( 0.000 3.331 0.000) 3.331 2.403 ( 0.000 2.099 0.000) 2.099 2.417 ( 0.000 0.355 0.000) 0.355 2.489 ( 0.000 -2.342 0.000) 2.342 2.558 ( 0.000 2.086 0.000) 2.086 2.603 ( 0.000 4.068 0.000) 4.068 2.637 ( 0.000 -2.196 0.000) 2.196 2.656 ( 0.000 -1.420 0.000) 1.420 2.673 ( 0.000 0.944 0.000) 0.944 2.688 ( 0.000 -0.289 0.000) 0.289 2.704 ( 0.000 -1.027 0.000) 1.027 2.736 ( 0.000 0.632 0.000) 0.632 2.742 ( 0.000 -3.355 0.000) 3.355 2.794 ( 0.000 1.046 0.000) 1.046 2.804 ( 0.000 -0.229 0.000) 0.229 2.892 ( 0.000 -2.488 0.000) 2.488 2.923 ( 0.000 2.667 0.000) 2.667 2.937 ( 0.000 2.223 0.000) 2.223 2.945 ( 0.000 1.046 0.000) 1.046 2.992 ( 0.000 0.495 0.000) 0.495 3.201 ( 0.000 0.907 0.000) 0.907 3.216 ( 0.000 0.657 0.000) 0.657 3.241 ( 0.000 -1.073 0.000) 1.073 3.251 ( 0.000 -1.072 0.000) 1.072 3.316 ( 0.000 -0.337 0.000) 0.337 3.327 ( 0.000 -0.266 0.000) 0.266 3.365 ( 0.000 -2.688 0.000) 2.688 3.368 ( 0.000 -2.209 0.000) 2.209 3.559 ( 0.000 0.113 0.000) 0.113 3.566 ( 0.000 -0.437 0.000) 0.437 3.581 ( 0.000 0.092 0.000) 0.092 3.629 ( 0.000 -2.798 0.000) 2.798 3.759 ( 0.000 3.871 0.000) 3.871 3.788 ( 0.000 3.915 0.000) 3.915 3.843 ( 0.000 -0.747 0.000) 0.747 3.871 ( 0.000 -0.474 0.000) 0.474 4.442 ( 0.000 -0.761 0.000) 0.761 4.465 ( 0.000 -0.535 0.000) 0.535 4.510 ( 0.000 -3.409 0.000) 3.409 4.533 ( 0.000 -3.098 0.000) 3.098 5.981 ( 0.000 -1.082 0.000) 1.082 5.995 ( 0.000 -1.539 0.000) 1.539 5.998 ( 0.000 -1.584 0.000) 1.584 6.008 ( 0.000 -1.946 0.000) 1.946 6.082 ( 0.000 2.460 0.000) 2.460 6.095 ( 0.000 3.497 0.000) 3.497 6.143 ( 0.000 1.103 0.000) 1.103 6.154 ( 0.000 -0.899 0.000) 0.899 6.167 ( 0.000 0.719 0.000) 0.719 6.182 ( 0.000 -1.843 0.000) 1.843 6.202 ( 0.000 -0.797 0.000) 0.797 6.226 ( 0.000 -3.876 0.000) 3.876 6.370 ( 0.000 1.472 0.000) 1.472 6.382 ( 0.000 0.787 0.000) 0.787 6.421 ( 0.000 1.645 0.000) 1.645 6.474 ( 0.000 -1.591 0.000) 1.591 7.256 ( 0.000 -0.760 0.000) 0.760 7.267 ( 0.000 -1.209 0.000) 1.209 7.272 ( 0.000 -1.404 0.000) 1.404 7.281 ( 0.000 -1.896 0.000) 1.896 ======================= Grid point 7 (6/32) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( 1.024 11.679 0.000) 11.724 0.516 ( 0.825 7.545 0.000) 7.590 0.536 ( 2.596 8.726 0.000) 9.104 0.648 ( -5.951 3.500 0.000) 6.904 0.716 ( 4.383 3.192 0.000) 5.422 0.748 ( 0.570 -0.770 0.000) 0.958 0.795 ( -1.538 -1.888 0.000) 2.435 0.798 ( -2.527 -0.056 0.000) 2.528 0.845 ( 1.152 4.186 0.000) 4.341 0.874 ( -2.140 6.039 0.000) 6.407 0.894 ( 0.935 2.105 0.000) 2.303 0.917 ( -1.295 2.047 0.000) 2.422 0.941 ( -0.049 -2.858 0.000) 2.859 0.950 ( -0.698 -3.353 0.000) 3.425 1.009 ( 1.463 10.098 0.000) 10.203 1.026 ( 0.923 7.685 0.000) 7.740 1.084 ( 4.152 0.011 0.000) 4.152 1.168 ( -1.837 0.599 0.000) 1.932 1.173 ( -1.574 -1.790 0.000) 2.383 1.177 ( 0.552 -2.649 0.000) 2.706 1.265 ( 0.334 1.673 0.000) 1.706 1.270 ( 0.853 2.980 0.000) 3.099 1.301 ( -1.692 1.616 0.000) 2.340 1.303 ( -1.378 2.236 0.000) 2.627 1.332 ( 2.034 1.451 0.000) 2.498 1.384 ( -2.829 3.296 0.000) 4.343 1.436 ( 2.340 1.196 0.000) 2.628 1.463 ( -0.532 4.166 0.000) 4.200 1.471 ( -0.095 3.759 0.000) 3.760 1.484 ( -0.818 5.458 0.000) 5.519 1.552 ( 2.036 1.805 0.000) 2.721 1.561 ( 1.301 5.073 0.000) 5.237 1.572 ( -0.368 5.865 0.000) 5.877 1.593 ( -2.273 0.380 0.000) 2.305 1.791 ( 0.228 -2.650 0.000) 2.660 1.791 ( 0.005 -2.925 0.000) 2.925 1.826 ( 0.720 -0.916 0.000) 1.165 1.828 ( 0.779 -0.620 0.000) 0.996 1.863 ( 0.806 -1.988 0.000) 2.145 1.884 ( -1.849 -0.576 0.000) 1.937 1.890 ( 1.481 -1.619 0.000) 2.194 1.924 ( -2.130 -1.633 0.000) 2.684 1.960 ( 0.060 -5.548 0.000) 5.548 1.971 ( -1.062 -5.653 0.000) 5.752 2.021 ( 1.626 1.056 0.000) 1.939 2.048 ( -1.486 0.977 0.000) 1.778 2.063 ( 2.065 -1.404 0.000) 2.497 2.095 ( -1.396 0.449 0.000) 1.467 2.109 ( 0.285 2.610 0.000) 2.625 2.114 ( -0.353 2.082 0.000) 2.112 2.145 ( 1.680 -0.355 0.000) 1.717 2.182 ( -2.235 -1.408 0.000) 2.641 2.224 ( 3.770 0.516 0.000) 3.805 2.236 ( 1.443 -1.364 0.000) 1.985 2.274 ( -1.621 -1.645 0.000) 2.309 2.286 ( -1.134 -0.297 0.000) 1.172 2.299 ( 0.987 -2.186 0.000) 2.399 2.324 ( -2.548 -0.223 0.000) 2.558 2.352 ( 0.551 -1.003 0.000) 1.144 2.375 ( -1.454 -2.145 0.000) 2.591 2.404 ( 0.272 1.964 0.000) 1.983 2.407 ( 0.115 1.439 0.000) 1.444 2.456 ( 2.704 -0.426 0.000) 2.737 2.486 ( -0.696 -1.930 0.000) 2.051 2.566 ( 0.865 1.967 0.000) 2.148 2.585 ( -1.500 2.439 0.000) 2.863 2.627 ( -0.615 0.441 0.000) 0.757 2.631 ( -1.461 -0.341 0.000) 1.500 2.682 ( -0.011 1.509 0.000) 1.509 2.689 ( -0.476 1.045 0.000) 1.149 2.703 ( 1.512 -1.589 0.000) 2.194 2.729 ( -1.264 -2.602 0.000) 2.893 2.767 ( 2.189 -0.869 0.000) 2.355 2.791 ( -0.561 -0.861 0.000) 1.028 2.831 ( 2.448 -0.516 0.000) 2.502 2.872 ( -2.108 -1.737 0.000) 2.732 2.924 ( 0.258 2.573 0.000) 2.586 2.932 ( -0.569 2.165 0.000) 2.238 2.961 ( 1.431 0.847 0.000) 1.663 2.983 ( -1.034 0.577 0.000) 1.184 3.205 ( 0.393 0.863 0.000) 0.948 3.212 ( -0.388 0.739 0.000) 0.835 3.243 ( 0.273 -1.056 0.000) 1.091 3.248 ( -0.283 -1.062 0.000) 1.099 3.320 ( 0.347 -0.449 0.000) 0.567 3.325 ( -0.208 -0.379 0.000) 0.432 3.367 ( 0.197 -2.666 0.000) 2.673 3.369 ( 0.028 -2.443 0.000) 2.443 3.556 ( 0.249 0.339 0.000) 0.421 3.569 ( -1.117 0.237 0.000) 1.142 3.585 ( 1.660 -1.114 0.000) 1.999 3.614 ( -1.571 -2.194 0.000) 2.698 3.767 ( 0.876 3.826 0.000) 3.925 3.782 ( -0.702 3.868 0.000) 3.932 3.851 ( 0.835 -0.679 0.000) 1.076 3.865 ( -0.697 -0.542 0.000) 0.883 4.448 ( 0.663 -0.705 0.000) 0.968 4.460 ( -0.594 -0.592 0.000) 0.839 4.516 ( 0.643 -3.314 0.000) 3.375 4.528 ( -0.612 -3.159 0.000) 3.218 5.983 ( 0.283 -1.152 0.000) 1.186 5.989 ( -0.434 -1.333 0.000) 1.402 6.003 ( 0.275 -1.765 0.000) 1.786 6.007 ( -0.130 -1.899 0.000) 1.904 6.084 ( 0.300 2.582 0.000) 2.599 6.091 ( -0.427 3.038 0.000) 3.067 6.148 ( 0.583 1.119 0.000) 1.262 6.160 ( -0.701 0.773 0.000) 1.044 6.161 ( 0.731 -0.748 0.000) 1.046 6.174 ( -0.745 -0.833 0.000) 1.117 6.211 ( 0.756 -2.197 0.000) 2.324 6.222 ( -0.454 -3.436 0.000) 3.466 6.382 ( 1.366 1.448 0.000) 1.991 6.405 ( 2.447 0.425 0.000) 2.484 6.408 ( -1.420 1.563 0.000) 2.112 6.451 ( -2.512 -0.789 0.000) 2.633 7.258 ( 0.237 -0.841 0.000) 0.873 7.263 ( -0.340 -1.032 0.000) 1.086 7.276 ( 0.260 -1.599 0.000) 1.620 7.279 ( -0.149 -1.812 0.000) 1.818 ======================= Grid point 9 (7/32) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 0.000 -3.436 0.000) 3.436 0.634 ( 0.000 3.436 0.000) 3.436 0.685 ( 0.000 -1.616 0.000) 1.616 0.685 ( 0.000 1.616 0.000) 1.616 0.747 ( 0.000 -3.818 0.000) 3.818 0.747 ( 0.000 3.818 0.000) 3.818 0.751 ( 0.000 -6.623 0.000) 6.623 0.751 ( 0.000 6.623 0.000) 6.623 0.831 ( 0.000 -1.786 0.000) 1.786 0.831 ( 0.000 1.786 0.000) 1.786 0.902 ( 0.000 -2.385 0.000) 2.385 0.902 ( 0.000 2.385 0.000) 2.385 1.043 ( 0.000 -3.570 0.000) 3.570 1.043 ( 0.000 3.570 0.000) 3.570 1.045 ( 0.000 -2.814 0.000) 2.814 1.045 ( 0.000 2.814 0.000) 2.814 1.086 ( 0.000 -2.812 0.000) 2.812 1.086 ( 0.000 2.812 0.000) 2.812 1.200 ( 0.000 -0.159 0.000) 0.159 1.200 ( 0.000 0.159 0.000) 0.159 1.307 ( 0.000 -2.116 0.000) 2.116 1.307 ( 0.000 2.116 0.000) 2.116 1.310 ( 0.000 -2.544 0.000) 2.544 1.310 ( 0.000 2.544 0.000) 2.544 1.389 ( 0.000 -3.996 0.000) 3.996 1.389 ( 0.000 3.996 0.000) 3.996 1.486 ( 0.000 -3.484 0.000) 3.484 1.486 ( 0.000 3.484 0.000) 3.484 1.530 ( 0.000 -0.355 0.000) 0.355 1.530 ( 0.000 0.355 0.000) 0.355 1.593 ( 0.000 -3.108 0.000) 3.108 1.593 ( 0.000 3.108 0.000) 3.108 1.692 ( 0.000 -5.627 0.000) 5.627 1.692 ( 0.000 5.627 0.000) 5.627 1.693 ( 0.000 -6.579 0.000) 6.579 1.693 ( 0.000 6.579 0.000) 6.579 1.835 ( 0.000 -2.429 0.000) 2.429 1.835 ( 0.000 2.429 0.000) 2.429 1.848 ( 0.000 -3.588 0.000) 3.588 1.848 ( 0.000 3.588 0.000) 3.588 1.855 ( 0.000 -3.326 0.000) 3.326 1.855 ( 0.000 3.326 0.000) 3.326 1.938 ( 0.000 -0.092 0.000) 0.092 1.938 ( 0.000 0.092 0.000) 0.092 2.011 ( 0.000 -0.414 0.000) 0.414 2.011 ( 0.000 0.414 0.000) 0.414 2.097 ( 0.000 -1.779 0.000) 1.779 2.097 ( 0.000 1.779 0.000) 1.779 2.168 ( 0.000 -3.089 0.000) 3.089 2.168 ( 0.000 3.089 0.000) 3.089 2.171 ( 0.000 -3.717 0.000) 3.717 2.171 ( 0.000 3.717 0.000) 3.717 2.181 ( 0.000 -1.888 0.000) 1.888 2.181 ( 0.000 1.888 0.000) 1.888 2.229 ( 0.000 -1.948 0.000) 1.948 2.229 ( 0.000 1.948 0.000) 1.948 2.312 ( 0.000 -3.583 0.000) 3.583 2.312 ( 0.000 3.583 0.000) 3.583 2.357 ( 0.000 -0.281 0.000) 0.281 2.357 ( 0.000 0.281 0.000) 0.281 2.436 ( 0.000 -0.092 0.000) 0.092 2.436 ( 0.000 0.093 0.000) 0.093 2.459 ( 0.000 -1.959 0.000) 1.959 2.459 ( 0.000 1.959 0.000) 1.959 2.605 ( 0.000 -2.861 0.000) 2.861 2.605 ( 0.000 2.861 0.000) 2.861 2.628 ( 0.000 -0.590 0.000) 0.590 2.628 ( 0.000 0.590 0.000) 0.590 2.687 ( 0.000 -0.674 0.000) 0.674 2.687 ( 0.000 0.674 0.000) 0.674 2.693 ( 0.000 -1.268 0.000) 1.268 2.693 ( 0.000 1.268 0.000) 1.268 2.806 ( 0.000 -0.048 0.000) 0.048 2.806 ( 0.000 0.048 0.000) 0.048 2.807 ( 0.000 -5.264 0.000) 5.264 2.807 ( 0.000 5.264 0.000) 5.264 2.959 ( 0.000 -0.009 0.000) 0.009 2.959 ( 0.000 0.009 0.000) 0.009 2.969 ( 0.000 -2.091 0.000) 2.091 2.969 ( 0.000 2.091 0.000) 2.091 3.220 ( 0.000 -0.976 0.000) 0.976 3.220 ( 0.000 0.976 0.000) 0.976 3.231 ( 0.000 -0.869 0.000) 0.869 3.231 ( 0.000 0.869 0.000) 0.869 3.324 ( 0.000 -1.231 0.000) 1.231 3.324 ( 0.000 1.231 0.000) 1.231 3.336 ( 0.000 -1.026 0.000) 1.026 3.336 ( 0.000 1.026 0.000) 1.026 3.561 ( 0.000 -0.119 0.000) 0.119 3.561 ( 0.000 0.119 0.000) 0.119 3.594 ( 0.000 -1.071 0.000) 1.071 3.594 ( 0.000 1.071 0.000) 1.071 3.818 ( 0.000 -1.983 0.000) 1.983 3.818 ( 0.000 1.983 0.000) 1.983 3.848 ( 0.000 -2.007 0.000) 2.007 3.848 ( 0.000 2.007 0.000) 2.007 4.453 ( 0.000 -1.898 0.000) 1.898 4.453 ( 0.000 1.898 0.000) 1.898 4.479 ( 0.000 -1.920 0.000) 1.920 4.479 ( 0.000 1.920 0.000) 1.920 5.978 ( 0.000 -0.812 0.000) 0.812 5.978 ( 0.000 0.812 0.000) 0.812 5.980 ( 0.000 -0.111 0.000) 0.111 5.980 ( 0.000 0.111 0.000) 0.111 6.124 ( 0.000 -2.164 0.000) 2.164 6.124 ( 0.000 2.164 0.000) 2.164 6.149 ( 0.000 -0.574 0.000) 0.574 6.149 ( 0.000 0.574 0.000) 0.574 6.159 ( 0.000 -2.528 0.000) 2.528 6.159 ( 0.000 2.528 0.000) 2.528 6.194 ( 0.000 -0.403 0.000) 0.403 6.194 ( 0.000 0.403 0.000) 0.403 6.383 ( 0.000 -0.285 0.000) 0.285 6.383 ( 0.000 0.285 0.000) 0.285 6.447 ( 0.000 -1.166 0.000) 1.166 6.447 ( 0.000 1.166 0.000) 1.166 7.254 ( 0.000 -0.640 0.000) 0.640 7.254 ( 0.000 0.640 0.000) 0.640 7.255 ( 0.000 -0.129 0.000) 0.129 7.255 ( 0.000 0.129 0.000) 0.129 ======================= Grid point 11 (8/32) ======================= q-point: ( 0.33 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.641 ( 0.898 -2.347 0.000) 2.513 0.641 ( 0.898 2.347 0.000) 2.513 0.664 ( -1.763 -5.700 0.000) 5.967 0.664 ( -1.763 5.700 0.000) 5.967 0.749 ( 0.325 -0.768 0.000) 0.834 0.749 ( 0.325 0.768 0.000) 0.834 0.754 ( -0.051 -5.326 0.000) 5.327 0.754 ( -0.051 5.326 0.000) 5.327 0.852 ( 2.080 -2.182 0.000) 3.014 0.852 ( 2.080 2.182 0.000) 3.014 0.887 ( -1.708 -2.529 0.000) 3.052 0.887 ( -1.708 2.529 0.000) 3.052 1.042 ( -0.059 -4.301 0.000) 4.301 1.042 ( -0.059 4.301 0.000) 4.301 1.043 ( -0.216 -5.292 0.000) 5.297 1.043 ( -0.216 5.292 0.000) 5.297 1.109 ( 2.765 -3.557 0.000) 4.505 1.109 ( 2.765 3.557 0.000) 4.505 1.166 ( -3.363 -1.020 0.000) 3.514 1.166 ( -3.363 1.020 0.000) 3.514 1.310 ( 0.347 -1.542 0.000) 1.581 1.310 ( 0.347 1.542 0.000) 1.581 1.314 ( 0.071 -1.098 0.000) 1.100 1.314 ( 0.071 1.098 0.000) 1.100 1.412 ( 2.571 -4.108 0.000) 4.847 1.412 ( 2.571 4.108 0.000) 4.847 1.461 ( -2.643 -3.123 0.000) 4.092 1.461 ( -2.643 3.123 0.000) 4.092 1.549 ( 1.828 -2.034 0.000) 2.734 1.549 ( 1.828 2.034 0.000) 2.734 1.580 ( -1.528 -2.926 0.000) 3.301 1.580 ( -1.528 2.926 0.000) 3.301 1.693 ( 0.042 -6.473 0.000) 6.473 1.693 ( 0.042 6.473 0.000) 6.473 1.693 ( 0.081 -6.036 0.000) 6.037 1.693 ( 0.081 6.036 0.000) 6.037 1.846 ( 0.895 -2.628 0.000) 2.776 1.846 ( 0.895 2.628 0.000) 2.776 1.851 ( 0.164 -3.241 0.000) 3.245 1.851 ( 0.164 3.241 0.000) 3.245 1.864 ( 1.298 -1.852 0.000) 2.262 1.864 ( 1.298 1.852 0.000) 2.262 1.903 ( -2.915 -1.041 0.000) 3.095 1.903 ( -2.915 1.041 0.000) 3.095 2.043 ( 2.555 -1.106 0.000) 2.784 2.043 ( 2.555 1.106 0.000) 2.784 2.081 ( -1.825 -1.811 0.000) 2.571 2.081 ( -1.825 1.811 0.000) 2.571 2.145 ( -0.484 -1.461 0.000) 1.539 2.145 ( -0.484 1.461 0.000) 1.539 2.152 ( -1.115 -1.694 0.000) 2.028 2.152 ( -1.115 1.694 0.000) 2.028 2.237 ( 3.623 -1.401 0.000) 3.884 2.237 ( 3.623 1.401 0.000) 3.884 2.251 ( 1.734 -2.665 0.000) 3.179 2.251 ( 1.734 2.665 0.000) 3.179 2.300 ( -1.109 -3.635 0.000) 3.801 2.300 ( -1.109 3.635 0.000) 3.801 2.321 ( -3.314 -1.464 0.000) 3.623 2.321 ( -3.314 1.464 0.000) 3.623 2.448 ( 0.823 -1.405 0.000) 1.628 2.448 ( 0.823 1.405 0.000) 1.628 2.457 ( -0.280 -2.035 0.000) 2.054 2.457 ( -0.280 2.035 0.000) 2.054 2.611 ( 0.597 -2.071 0.000) 2.155 2.611 ( 0.597 2.071 0.000) 2.155 2.622 ( -0.644 -1.349 0.000) 1.494 2.622 ( -0.644 1.349 0.000) 1.494 2.690 ( 0.338 -0.377 0.000) 0.506 2.690 ( 0.338 0.377 0.000) 0.506 2.694 ( -0.031 -0.528 0.000) 0.529 2.694 ( -0.031 0.528 0.000) 0.529 2.806 ( 0.040 -1.729 0.000) 1.729 2.806 ( 0.040 1.729 0.000) 1.729 2.807 ( -0.052 -4.061 0.000) 4.061 2.807 ( -0.052 4.061 0.000) 4.061 2.961 ( 0.219 -0.755 0.000) 0.786 2.961 ( 0.219 0.755 0.000) 0.786 2.966 ( -0.314 -1.709 0.000) 1.737 2.966 ( -0.314 1.709 0.000) 1.737 3.223 ( 0.310 -0.946 0.000) 0.996 3.223 ( 0.310 0.946 0.000) 0.996 3.229 ( -0.268 -0.900 0.000) 0.939 3.229 ( -0.268 0.900 0.000) 0.939 3.327 ( 0.334 -1.189 0.000) 1.235 3.327 ( 0.334 1.189 0.000) 1.235 3.333 ( -0.302 -1.141 0.000) 1.180 3.333 ( -0.302 1.141 0.000) 1.180 3.568 ( 0.748 -0.730 0.000) 1.045 3.568 ( 0.748 0.730 0.000) 1.045 3.584 ( -1.026 -1.090 0.000) 1.497 3.584 ( -1.026 1.090 0.000) 1.497 3.826 ( 0.895 -1.989 0.000) 2.181 3.826 ( 0.895 1.989 0.000) 2.181 3.841 ( -0.750 -1.999 0.000) 2.135 3.841 ( -0.750 1.999 0.000) 2.135 4.460 ( 0.727 -1.898 0.000) 2.033 4.460 ( 0.727 1.898 0.000) 2.033 4.473 ( -0.669 -1.910 0.000) 2.023 4.473 ( -0.669 1.910 0.000) 2.023 5.978 ( 0.057 -0.706 0.000) 0.708 5.978 ( 0.057 0.706 0.000) 0.708 5.979 ( -0.061 -0.418 0.000) 0.423 5.979 ( -0.061 0.418 0.000) 0.423 6.127 ( 0.379 -2.039 0.000) 2.074 6.127 ( 0.379 2.039 0.000) 2.074 6.137 ( -0.756 -1.621 0.000) 1.789 6.137 ( -0.756 1.621 0.000) 1.789 6.173 ( 1.055 -1.239 0.000) 1.628 6.173 ( 1.055 1.239 0.000) 1.628 6.189 ( -0.673 -0.654 0.000) 0.938 6.189 ( -0.673 0.654 0.000) 0.938 6.399 ( 1.724 -0.581 0.000) 1.819 6.399 ( 1.724 0.581 0.000) 1.819 6.431 ( -1.713 -0.986 0.000) 1.977 6.431 ( -1.713 0.986 0.000) 1.977 7.254 ( 0.051 -0.555 0.000) 0.557 7.254 ( 0.051 0.555 0.000) 0.557 7.255 ( -0.050 -0.334 0.000) 0.337 7.255 ( -0.050 0.334 0.000) 0.337 ======================= Grid point 21 (9/32) ======================= q-point: ( 0.00 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.166 ( 0.000 0.000 7.974) 7.974 0.215 ( 0.000 0.000 10.331) 10.331 0.346 ( 0.000 0.000 -0.751) 0.751 0.445 ( 0.000 0.000 22.661) 22.661 0.466 ( 0.000 0.000 3.426) 3.426 0.488 ( 0.000 0.000 -2.830) 2.830 0.618 ( 0.000 0.000 11.179) 11.179 0.692 ( 0.000 0.000 10.796) 10.796 0.767 ( 0.000 0.000 1.922) 1.922 0.805 ( 0.000 0.000 -2.124) 2.124 0.855 ( 0.000 0.000 5.140) 5.140 0.865 ( 0.000 0.000 -10.511) 10.511 0.876 ( 0.000 0.000 1.163) 1.163 0.971 ( 0.000 0.000 0.059) 0.059 1.008 ( 0.000 0.000 -1.042) 1.042 1.035 ( 0.000 0.000 -0.242) 0.242 1.079 ( 0.000 0.000 0.228) 0.228 1.124 ( 0.000 0.000 -1.996) 1.996 1.143 ( 0.000 0.000 -3.294) 3.294 1.159 ( 0.000 0.000 -5.157) 5.157 1.200 ( 0.000 0.000 0.541) 0.541 1.202 ( 0.000 0.000 -1.740) 1.740 1.224 ( 0.000 0.000 -7.838) 7.838 1.227 ( 0.000 0.000 -0.302) 0.302 1.243 ( 0.000 0.000 -1.935) 1.935 1.257 ( 0.000 0.000 -0.073) 0.073 1.330 ( 0.000 0.000 4.445) 4.445 1.350 ( 0.000 0.000 2.625) 2.625 1.361 ( 0.000 0.000 2.164) 2.164 1.385 ( 0.000 0.000 1.410) 1.410 1.443 ( 0.000 0.000 5.471) 5.471 1.455 ( 0.000 0.000 1.103) 1.103 1.508 ( 0.000 0.000 -2.678) 2.678 1.610 ( 0.000 0.000 -3.471) 3.471 1.739 ( 0.000 0.000 -3.392) 3.392 1.805 ( 0.000 0.000 -2.064) 2.064 1.823 ( 0.000 0.000 -3.032) 3.032 1.859 ( 0.000 0.000 -2.082) 2.082 1.878 ( 0.000 0.000 -2.722) 2.722 1.922 ( 0.000 0.000 -1.114) 1.114 1.957 ( 0.000 0.000 -2.947) 2.947 1.972 ( 0.000 0.000 4.251) 4.251 1.990 ( 0.000 0.000 -0.584) 0.584 2.029 ( 0.000 0.000 1.930) 1.930 2.037 ( 0.000 0.000 0.336) 0.336 2.054 ( 0.000 0.000 -2.388) 2.388 2.070 ( 0.000 0.000 -1.094) 1.094 2.084 ( 0.000 0.000 1.456) 1.456 2.116 ( 0.000 0.000 -0.518) 0.518 2.132 ( 0.000 0.000 2.722) 2.722 2.148 ( 0.000 0.000 -0.171) 0.171 2.178 ( 0.000 0.000 -2.014) 2.014 2.220 ( 0.000 0.000 -1.407) 1.407 2.257 ( 0.000 0.000 2.047) 2.047 2.273 ( 0.000 0.000 -1.007) 1.007 2.277 ( 0.000 0.000 -2.075) 2.075 2.308 ( 0.000 0.000 -1.276) 1.276 2.322 ( 0.000 0.000 -2.232) 2.232 2.334 ( 0.000 0.000 0.533) 0.533 2.415 ( 0.000 0.000 1.596) 1.596 2.470 ( 0.000 0.000 -0.889) 0.889 2.473 ( 0.000 0.000 3.276) 3.276 2.485 ( 0.000 0.000 2.069) 2.069 2.498 ( 0.000 0.000 -2.994) 2.994 2.523 ( 0.000 0.000 -1.590) 1.590 2.529 ( 0.000 0.000 -2.103) 2.103 2.556 ( 0.000 0.000 1.506) 1.506 2.631 ( 0.000 0.000 -7.287) 7.287 2.636 ( 0.000 0.000 3.106) 3.106 2.650 ( 0.000 0.000 1.757) 1.757 2.686 ( 0.000 0.000 -4.214) 4.214 2.688 ( 0.000 0.000 -0.392) 0.392 2.722 ( 0.000 0.000 -1.912) 1.912 2.750 ( 0.000 0.000 -4.311) 4.311 2.850 ( 0.000 0.000 0.376) 0.376 2.877 ( 0.000 0.000 -0.129) 0.129 2.911 ( 0.000 0.000 0.922) 0.922 2.913 ( 0.000 0.000 2.730) 2.730 2.981 ( 0.000 0.000 0.218) 0.218 2.991 ( 0.000 0.000 5.161) 5.161 3.213 ( 0.000 0.000 1.425) 1.425 3.216 ( 0.000 0.000 3.155) 3.155 3.273 ( 0.000 0.000 -3.668) 3.668 3.305 ( 0.000 0.000 1.525) 1.525 3.336 ( 0.000 0.000 -0.039) 0.039 3.411 ( 0.000 0.000 -1.441) 1.441 3.511 ( 0.000 0.000 2.542) 2.542 3.553 ( 0.000 0.000 0.260) 0.260 3.610 ( 0.000 0.000 1.800) 1.800 3.616 ( 0.000 0.000 1.700) 1.700 3.652 ( 0.000 0.000 2.429) 2.429 3.683 ( 0.000 0.000 2.695) 2.695 3.776 ( 0.000 0.000 2.845) 2.845 3.779 ( 0.000 0.000 -1.101) 1.101 3.780 ( 0.000 0.000 -1.076) 1.076 3.905 ( 0.000 0.000 -2.377) 2.377 4.504 ( 0.000 0.000 0.455) 0.455 4.517 ( 0.000 0.000 0.878) 0.878 4.604 ( 0.000 0.000 -0.829) 0.829 4.655 ( 0.000 0.000 -1.046) 1.046 5.986 ( 0.000 0.000 0.290) 0.290 5.990 ( 0.000 0.000 0.802) 0.802 6.043 ( 0.000 0.000 -1.184) 1.184 6.060 ( 0.000 0.000 0.270) 0.270 6.068 ( 0.000 0.000 -0.082) 0.082 6.074 ( 0.000 0.000 -0.132) 0.132 6.078 ( 0.000 0.000 0.399) 0.399 6.078 ( 0.000 0.000 0.372) 0.372 6.130 ( 0.000 0.000 1.506) 1.506 6.203 ( 0.000 0.000 0.851) 0.851 6.209 ( 0.000 0.000 0.979) 0.979 6.250 ( 0.000 0.000 -0.769) 0.769 6.255 ( 0.000 0.000 0.807) 0.807 6.315 ( 0.000 0.000 -0.887) 0.887 6.333 ( 0.000 0.000 -0.135) 0.135 6.343 ( 0.000 0.000 -1.238) 1.238 7.287 ( 0.000 0.000 -0.047) 0.047 7.309 ( 0.000 0.000 -0.203) 0.203 7.314 ( 0.000 0.000 -0.536) 0.536 7.333 ( 0.000 0.000 -0.548) 0.548 ======================= Grid point 22 (10/32) ======================= q-point: ( 0.33 0.00 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.272 ( 5.331 0.000 4.972) 7.289 0.340 ( -1.675 0.000 -0.012) 1.675 0.341 ( 13.971 0.000 3.074) 14.305 0.451 ( -0.448 0.000 1.700) 1.758 0.472 ( -2.055 0.000 2.239) 3.039 0.515 ( 7.266 0.000 16.184) 17.740 0.533 ( -7.709 0.000 12.145) 14.385 0.684 ( -10.861 0.000 -3.215) 11.327 0.761 ( 4.774 0.000 7.396) 8.804 0.772 ( 1.201 0.000 1.550) 1.961 0.809 ( -2.853 0.000 2.063) 3.521 0.833 ( -3.148 0.000 3.592) 4.776 0.929 ( 3.123 0.000 2.353) 3.910 0.964 ( -1.023 0.000 0.913) 1.371 0.997 ( 0.922 0.000 -1.379) 1.659 1.038 ( -3.223 0.000 0.097) 3.225 1.103 ( 4.086 0.000 -5.027) 6.479 1.129 ( 0.618 0.000 -2.123) 2.211 1.141 ( -0.478 0.000 -2.878) 2.917 1.168 ( -2.954 0.000 -5.479) 6.225 1.195 ( 0.097 0.000 -0.509) 0.518 1.204 ( -0.671 0.000 -0.563) 0.876 1.213 ( 2.251 0.000 -5.138) 5.609 1.224 ( 0.545 0.000 -0.931) 1.079 1.238 ( -0.682 0.000 -1.323) 1.489 1.245 ( -1.408 0.000 -1.552) 2.095 1.342 ( 0.712 0.000 2.687) 2.780 1.350 ( -0.269 0.000 1.953) 1.972 1.377 ( 2.299 0.000 4.387) 4.952 1.398 ( 2.428 0.000 -0.995) 2.624 1.421 ( -2.393 0.000 5.209) 5.732 1.446 ( -2.098 0.000 -1.882) 2.819 1.550 ( 3.506 0.000 -0.656) 3.567 1.594 ( -1.634 0.000 -2.105) 2.665 1.753 ( 1.659 0.000 -3.148) 3.559 1.791 ( -2.670 0.000 -2.876) 3.925 1.818 ( 1.588 0.000 -2.329) 2.819 1.853 ( -2.114 0.000 -2.875) 3.569 1.935 ( 2.578 0.000 -4.681) 5.344 1.946 ( -0.431 0.000 -0.895) 0.994 1.955 ( 2.607 0.000 -1.497) 3.006 1.985 ( -0.833 0.000 -1.106) 1.385 1.992 ( 3.284 0.000 1.530) 3.623 2.028 ( -0.036 0.000 1.042) 1.042 2.039 ( 0.264 0.000 0.066) 0.272 2.047 ( -0.652 0.000 -1.347) 1.496 2.057 ( -1.514 0.000 1.658) 2.245 2.072 ( -1.204 0.000 -1.874) 2.228 2.120 ( 0.531 0.000 -0.528) 0.749 2.135 ( -1.159 0.000 -0.282) 1.192 2.170 ( 0.745 0.000 -2.399) 2.512 2.171 ( 3.087 0.000 0.035) 3.087 2.202 ( -2.170 0.000 -2.625) 3.405 2.224 ( -2.802 0.000 -1.599) 3.226 2.285 ( 1.362 0.000 -1.111) 1.757 2.294 ( 2.284 0.000 2.122) 3.118 2.311 ( -1.342 0.000 -1.714) 2.177 2.328 ( -1.300 0.000 2.051) 2.429 2.372 ( 4.680 0.000 -0.712) 4.734 2.430 ( 1.873 0.000 0.555) 1.953 2.444 ( -2.682 0.000 0.814) 2.803 2.469 ( -2.221 0.000 -1.107) 2.482 2.490 ( 1.345 0.000 -1.568) 2.066 2.514 ( -1.127 0.000 -1.680) 2.024 2.517 ( 1.900 0.000 2.977) 3.532 2.544 ( -0.702 0.000 1.271) 1.452 2.572 ( 3.304 0.000 -3.969) 5.164 2.610 ( -1.299 0.000 -6.165) 6.300 2.643 ( 0.562 0.000 2.451) 2.515 2.649 ( 0.077 0.000 -2.204) 2.205 2.649 ( -0.142 0.000 1.865) 1.870 2.696 ( -3.300 0.000 -1.443) 3.602 2.733 ( 1.480 0.000 -2.873) 3.232 2.744 ( -0.274 0.000 -4.067) 4.076 2.857 ( 0.702 0.000 0.251) 0.746 2.870 ( -0.705 0.000 -0.003) 0.705 2.911 ( 0.857 0.000 2.701) 2.834 2.931 ( 0.482 0.000 2.189) 2.242 2.951 ( -1.034 0.000 3.349) 3.505 2.978 ( -2.081 0.000 3.373) 3.963 3.212 ( 0.351 0.000 1.832) 1.865 3.218 ( -0.115 0.000 2.250) 2.253 3.271 ( 0.138 0.000 -1.774) 1.779 3.285 ( -1.403 0.000 -0.639) 1.542 3.364 ( 2.359 0.000 1.446) 2.767 3.401 ( -1.657 0.000 0.741) 1.815 3.502 ( -0.116 0.000 2.665) 2.668 3.521 ( -2.113 0.000 2.068) 2.957 3.611 ( 0.159 0.000 1.774) 1.782 3.614 ( -0.158 0.000 1.725) 1.732 3.631 ( 0.244 0.000 5.388) 5.394 3.653 ( -1.718 0.000 4.183) 4.522 3.779 ( 0.036 0.000 -1.095) 1.095 3.780 ( -0.035 0.000 -1.082) 1.083 3.855 ( 4.161 0.000 -3.208) 5.254 3.897 ( -1.206 0.000 -3.132) 3.356 4.507 ( 0.376 0.000 0.552) 0.668 4.514 ( -0.356 0.000 0.773) 0.851 4.609 ( 0.669 0.000 -0.440) 0.801 4.629 ( -1.821 0.000 0.185) 1.830 5.986 ( 0.023 0.000 0.404) 0.405 5.988 ( -0.157 0.000 0.652) 0.671 6.052 ( 0.916 0.000 -0.998) 1.355 6.063 ( 0.260 0.000 0.081) 0.273 6.067 ( -0.142 0.000 -0.016) 0.143 6.067 ( -0.770 0.000 -0.489) 0.912 6.077 ( -0.003 0.000 0.421) 0.421 6.078 ( -0.029 0.000 0.383) 0.384 6.141 ( 1.271 0.000 1.462) 1.937 6.172 ( -2.297 0.000 1.073) 2.536 6.218 ( 0.953 0.000 0.919) 1.323 6.239 ( -1.491 0.000 0.834) 1.709 6.287 ( 2.827 0.000 -0.851) 2.952 6.315 ( 0.454 0.000 0.192) 0.493 6.327 ( -0.658 0.000 0.045) 0.660 6.327 ( -1.811 0.000 -1.129) 2.134 7.292 ( 0.459 0.000 -0.261) 0.528 7.300 ( -0.563 0.000 -0.286) 0.631 7.322 ( 0.560 0.000 -0.474) 0.734 7.330 ( -0.341 0.000 -0.525) 0.626 ======================= Grid point 24 (11/32) ======================= q-point: ( 0.00 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.284 ( 0.000 9.558 4.795) 10.693 0.328 ( 0.000 6.264 10.452) 12.185 0.540 ( 0.000 12.653 -0.293) 12.656 0.563 ( 0.000 -0.968 5.245) 5.334 0.616 ( 0.000 10.656 0.996) 10.703 0.620 ( 0.000 10.655 -1.377) 10.744 0.661 ( 0.000 16.715 6.541) 17.949 0.708 ( 0.000 2.572 8.036) 8.437 0.771 ( 0.000 -1.997 -0.404) 2.038 0.804 ( 0.000 1.370 -2.603) 2.941 0.851 ( 0.000 -0.799 0.022) 0.799 0.879 ( 0.000 3.585 2.175) 4.193 0.942 ( 0.000 3.719 -0.447) 3.746 0.954 ( 0.000 -1.543 0.211) 1.557 0.996 ( 0.000 -0.717 -0.843) 1.107 1.015 ( 0.000 -4.027 0.322) 4.039 1.042 ( 0.000 -2.141 1.197) 2.453 1.134 ( 0.000 2.618 -2.044) 3.322 1.136 ( 0.000 -1.489 -3.690) 3.979 1.177 ( 0.000 2.347 -3.617) 4.312 1.225 ( 0.000 1.170 -1.340) 1.779 1.226 ( 0.000 2.427 -3.535) 4.287 1.256 ( 0.000 2.820 -2.421) 3.717 1.264 ( 0.000 0.985 -0.651) 1.181 1.301 ( 0.000 3.612 -1.176) 3.799 1.336 ( 0.000 1.866 -2.050) 2.772 1.343 ( 0.000 0.567 -2.533) 2.596 1.371 ( 0.000 2.248 0.321) 2.271 1.391 ( 0.000 3.606 3.063) 4.731 1.413 ( 0.000 2.593 0.818) 2.719 1.447 ( 0.000 0.719 1.709) 1.854 1.483 ( 0.000 3.018 1.656) 3.443 1.506 ( 0.000 -0.185 -2.564) 2.570 1.608 ( 0.000 -0.071 -2.029) 2.031 1.754 ( 0.000 0.647 -3.591) 3.649 1.801 ( 0.000 -0.602 -0.754) 0.965 1.810 ( 0.000 -1.269 -3.571) 3.790 1.857 ( 0.000 -1.482 -2.149) 2.610 1.867 ( 0.000 0.257 -1.982) 1.999 1.900 ( 0.000 -3.703 -3.472) 5.077 1.931 ( 0.000 0.376 2.975) 2.999 1.985 ( 0.000 0.626 2.514) 2.591 2.021 ( 0.000 -0.954 -1.015) 1.393 2.030 ( 0.000 1.095 2.223) 2.478 2.057 ( 0.000 -0.115 -0.102) 0.154 2.064 ( 0.000 -0.977 0.534) 1.114 2.066 ( 0.000 2.512 -0.855) 2.653 2.090 ( 0.000 0.789 -0.128) 0.799 2.104 ( 0.000 -1.357 2.104) 2.504 2.119 ( 0.000 0.560 -1.358) 1.469 2.145 ( 0.000 -0.368 1.978) 2.012 2.182 ( 0.000 -0.983 -0.522) 1.113 2.195 ( 0.000 -0.355 0.478) 0.595 2.254 ( 0.000 -0.387 -1.543) 1.591 2.274 ( 0.000 -0.402 -2.361) 2.395 2.297 ( 0.000 -0.608 -1.712) 1.817 2.316 ( 0.000 -0.742 0.123) 0.753 2.326 ( 0.000 1.775 1.347) 2.228 2.333 ( 0.000 1.850 -0.302) 1.874 2.410 ( 0.000 -2.045 -0.037) 2.045 2.425 ( 0.000 0.915 3.065) 3.198 2.457 ( 0.000 -2.289 1.028) 2.509 2.474 ( 0.000 -0.423 0.861) 0.959 2.507 ( 0.000 0.198 0.046) 0.203 2.526 ( 0.000 2.744 2.246) 3.546 2.533 ( 0.000 -0.768 -0.433) 0.882 2.612 ( 0.000 -0.590 -4.986) 5.021 2.624 ( 0.000 2.733 -2.148) 3.476 2.665 ( 0.000 -0.733 -0.280) 0.785 2.685 ( 0.000 -0.331 -3.793) 3.808 2.716 ( 0.000 -0.277 -1.852) 1.873 2.719 ( 0.000 4.513 -0.988) 4.620 2.734 ( 0.000 -1.321 -1.897) 2.312 2.761 ( 0.000 4.710 -1.819) 5.049 2.821 ( 0.000 -2.249 1.079) 2.494 2.861 ( 0.000 -0.145 -0.273) 0.310 2.914 ( 0.000 0.366 0.808) 0.887 2.916 ( 0.000 0.429 2.278) 2.318 2.981 ( 0.000 1.192 2.210) 2.511 2.987 ( 0.000 -0.726 3.601) 3.673 3.211 ( 0.000 -0.116 0.788) 0.797 3.215 ( 0.000 0.149 2.790) 2.794 3.269 ( 0.000 -0.217 -3.640) 3.646 3.290 ( 0.000 -1.274 1.614) 2.056 3.318 ( 0.000 -1.778 0.987) 2.033 3.390 ( 0.000 -1.872 -1.143) 2.193 3.399 ( 0.000 -6.415 5.022) 8.147 3.451 ( 0.000 -4.123 1.467) 4.376 3.588 ( 0.000 -1.354 1.274) 1.859 3.619 ( 0.000 -1.795 5.544) 5.827 3.620 ( 0.000 -0.641 1.973) 2.074 3.693 ( 0.000 3.211 2.221) 3.904 3.716 ( 0.000 3.275 1.432) 3.574 3.722 ( 0.000 -5.025 0.041) 5.025 3.843 ( 0.000 -0.416 -1.647) 1.699 3.857 ( 0.000 -0.611 -1.542) 1.659 4.480 ( 0.000 -1.896 0.660) 2.007 4.497 ( 0.000 -1.643 0.713) 1.791 4.568 ( 0.000 -2.814 -0.747) 2.912 4.589 ( 0.000 -2.881 -0.229) 2.890 6.018 ( 0.000 -2.085 0.245) 2.099 6.019 ( 0.000 1.970 0.244) 1.985 6.027 ( 0.000 2.619 0.502) 2.667 6.037 ( 0.000 -1.897 0.139) 1.902 6.041 ( 0.000 -1.118 0.219) 1.140 6.056 ( 0.000 -0.956 0.693) 1.180 6.110 ( 0.000 2.034 -0.134) 2.039 6.125 ( 0.000 2.712 0.294) 2.728 6.190 ( 0.000 -1.634 0.837) 1.836 6.226 ( 0.000 -0.835 -0.464) 0.956 6.235 ( 0.000 -1.558 0.724) 1.718 6.281 ( 0.000 0.553 -1.295) 1.408 6.315 ( 0.000 0.668 0.013) 0.669 6.317 ( 0.000 4.191 -1.409) 4.421 6.369 ( 0.000 2.125 -1.206) 2.444 6.414 ( 0.000 4.600 -7.243) 8.580 7.275 ( 0.000 -1.018 -0.066) 1.020 7.294 ( 0.000 -1.328 -0.179) 1.340 7.298 ( 0.000 -1.357 -0.474) 1.437 7.315 ( 0.000 -1.647 -0.502) 1.722 ======================= Grid point 25 (12/32) ======================= q-point: ( 0.33 0.17 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.380 ( 5.470 4.768 8.881) 11.469 0.394 ( 10.110 5.916 1.287) 11.784 0.475 ( -5.301 4.083 5.690) 8.783 0.553 ( -7.014 5.643 -1.212) 9.083 0.591 ( 1.548 10.415 1.033) 10.580 0.620 ( -1.497 11.531 2.821) 11.966 0.676 ( 2.079 13.859 4.334) 14.669 0.713 ( -1.275 5.929 -3.325) 6.916 0.758 ( 1.711 2.481 3.725) 4.791 0.807 ( -3.085 0.404 2.178) 3.798 0.835 ( 1.568 0.304 2.658) 3.101 0.862 ( -2.463 3.067 3.555) 5.302 0.915 ( 1.229 -1.439 0.604) 1.987 0.959 ( -2.884 -0.340 1.691) 3.360 0.995 ( 1.536 -0.389 -0.459) 1.649 1.017 ( -0.651 -1.854 0.093) 1.967 1.095 ( 4.121 -1.606 -1.679) 4.731 1.123 ( -0.144 -0.603 -4.429) 4.472 1.160 ( 0.858 1.053 -3.212) 3.487 1.180 ( 0.077 2.444 -2.664) 3.616 1.203 ( -0.370 2.783 -1.723) 3.294 1.229 ( -1.822 1.425 -1.650) 2.841 1.239 ( -0.429 0.614 -0.499) 0.900 1.258 ( -1.062 3.065 -2.195) 3.917 1.298 ( 0.253 2.888 -1.211) 3.142 1.318 ( -1.955 3.009 -1.405) 3.854 1.350 ( 1.394 1.758 -1.498) 2.697 1.368 ( -0.711 2.202 -0.831) 2.458 1.403 ( 1.920 2.156 2.289) 3.684 1.418 ( 1.035 1.812 0.467) 2.138 1.445 ( -1.024 2.163 2.370) 3.368 1.458 ( -1.827 1.597 -2.436) 3.438 1.550 ( 3.082 0.078 -0.465) 3.118 1.591 ( -1.764 -0.169 -1.164) 2.120 1.766 ( 1.269 0.408 -3.379) 3.632 1.791 ( -1.381 -0.575 -3.046) 3.393 1.819 ( 1.267 -0.090 -1.473) 1.945 1.843 ( -1.360 -0.660 -1.855) 2.393 1.882 ( 1.154 -2.078 -2.378) 3.362 1.895 ( -0.481 -3.201 -2.754) 4.250 1.950 ( 1.989 -0.787 2.692) 3.438 1.981 ( -0.991 -0.709 1.828) 2.198 2.016 ( 0.124 0.536 0.246) 0.603 2.033 ( -1.626 0.481 1.778) 2.457 2.044 ( 0.956 1.047 0.882) 1.669 2.056 ( 0.059 -0.021 -0.243) 0.251 2.070 ( -0.601 -0.132 -1.202) 1.350 2.073 ( -1.450 0.393 0.060) 1.504 2.108 ( 1.149 -0.113 0.190) 1.170 2.122 ( -0.366 -0.097 0.244) 0.451 2.175 ( 1.558 -0.055 -0.349) 1.597 2.183 ( 0.560 -1.066 -0.893) 1.499 2.214 ( 1.657 1.880 -0.573) 2.571 2.230 ( -1.639 0.830 -1.850) 2.607 2.251 ( -0.096 -1.640 -0.208) 1.656 2.284 ( -2.991 1.087 0.663) 3.251 2.328 ( 0.606 -1.439 0.881) 1.792 2.335 ( 0.650 -1.093 1.000) 1.618 2.363 ( 2.873 1.387 -0.150) 3.194 2.402 ( -1.192 -0.719 0.248) 1.414 2.428 ( 0.599 -1.126 2.311) 2.640 2.445 ( -0.905 -1.632 0.581) 1.955 2.486 ( 0.911 0.377 -0.553) 1.130 2.500 ( -0.638 0.994 -0.628) 1.338 2.543 ( 1.541 0.340 1.269) 2.025 2.549 ( 0.842 -0.417 0.990) 1.365 2.585 ( -1.117 -0.123 -3.828) 3.990 2.602 ( -2.131 0.648 -2.697) 3.498 2.658 ( 0.192 1.458 -0.250) 1.491 2.684 ( -2.379 0.204 0.824) 2.525 2.713 ( 1.806 -0.870 -3.080) 3.675 2.727 ( 0.167 1.947 -2.676) 3.314 2.747 ( 0.808 1.452 -2.907) 3.348 2.758 ( -0.479 3.838 -2.723) 4.730 2.836 ( 1.365 -1.272 0.684) 1.987 2.855 ( -0.790 -0.311 -0.083) 0.853 2.920 ( 0.696 0.091 1.529) 1.683 2.923 ( 0.559 0.258 2.325) 2.405 2.970 ( -0.867 1.378 2.447) 2.939 2.973 ( -1.131 0.147 2.960) 3.172 3.213 ( 0.317 0.078 1.152) 1.198 3.216 ( 0.009 0.003 2.169) 2.169 3.266 ( 0.028 -0.390 -1.467) 1.518 3.276 ( -1.099 -0.638 -0.330) 1.313 3.342 ( 2.072 -2.050 1.429) 3.246 3.374 ( -1.597 -2.698 2.150) 3.802 3.419 ( 1.809 -4.614 1.105) 5.078 3.445 ( -0.980 -4.405 1.088) 4.642 3.591 ( 0.604 -1.310 2.328) 2.739 3.607 ( -1.081 -1.189 2.426) 2.910 3.648 ( 2.363 -2.156 3.425) 4.686 3.682 ( -1.415 0.706 2.359) 2.840 3.716 ( 0.056 1.824 1.188) 2.178 3.719 ( -0.261 -2.105 0.574) 2.198 3.848 ( 0.473 -0.558 -1.724) 1.873 3.855 ( -0.318 -0.692 -1.656) 1.822 4.485 ( 0.469 -1.812 0.679) 1.991 4.493 ( -0.440 -1.686 0.704) 1.879 4.573 ( 0.511 -2.757 -0.609) 2.869 4.583 ( -0.574 -2.777 -0.348) 2.857 6.018 ( 0.029 -0.374 0.293) 0.476 6.019 ( -0.051 0.940 0.302) 0.988 6.030 ( 0.272 0.920 0.310) 1.008 6.034 ( -0.222 -0.952 0.126) 0.986 6.046 ( 0.409 -1.125 0.343) 1.245 6.053 ( -0.365 -0.933 0.560) 1.147 6.114 ( 0.368 2.237 0.039) 2.268 6.121 ( -0.406 2.554 0.253) 2.598 6.196 ( 0.629 -1.596 0.728) 1.864 6.210 ( -1.007 -1.380 0.391) 1.753 6.256 ( 1.467 -0.941 -0.496) 1.812 6.275 ( -0.695 -0.258 -1.321) 1.515 6.324 ( 1.327 2.737 -0.588) 3.099 6.335 ( 1.802 3.781 -1.587) 4.479 6.355 ( -1.648 2.548 -1.255) 3.284 6.377 ( -3.263 5.488 -4.400) 7.754 7.279 ( 0.368 -1.110 -0.135) 1.178 7.286 ( -0.516 -1.225 -0.214) 1.346 7.305 ( 0.480 -1.482 -0.436) 1.618 7.312 ( -0.286 -1.601 -0.482) 1.696 ======================= Grid point 27 (13/32) ======================= q-point: ( 0.00 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( 0.000 10.227 2.349) 10.493 0.515 ( 0.000 11.286 3.381) 11.781 0.598 ( 0.000 3.600 0.796) 3.687 0.672 ( 0.000 0.072 -0.544) 0.548 0.697 ( 0.000 2.290 2.708) 3.547 0.715 ( 0.000 0.420 -1.311) 1.376 0.805 ( 0.000 2.876 -2.088) 3.554 0.815 ( 0.000 -1.458 -1.743) 2.272 0.856 ( 0.000 1.048 0.814) 1.327 0.889 ( 0.000 9.196 0.392) 9.204 0.894 ( 0.000 -3.129 -0.108) 3.131 0.912 ( 0.000 -3.985 0.756) 4.057 0.952 ( 0.000 4.164 -3.373) 5.359 0.952 ( 0.000 2.282 0.979) 2.483 0.965 ( 0.000 1.049 0.634) 1.226 1.035 ( 0.000 3.971 2.062) 4.474 1.069 ( 0.000 6.158 2.200) 6.540 1.134 ( 0.000 2.473 -2.791) 3.729 1.135 ( 0.000 -1.321 -2.374) 2.717 1.220 ( 0.000 0.153 0.479) 0.503 1.253 ( 0.000 0.928 -0.975) 1.346 1.256 ( 0.000 1.482 -0.818) 1.693 1.290 ( 0.000 0.884 -1.712) 1.927 1.314 ( 0.000 3.030 -2.002) 3.631 1.346 ( 0.000 -1.616 -1.989) 2.563 1.351 ( 0.000 1.832 -1.927) 2.659 1.375 ( 0.000 3.486 -2.543) 4.315 1.422 ( 0.000 2.127 -3.914) 4.455 1.462 ( 0.000 3.153 -0.605) 3.210 1.474 ( 0.000 2.383 -3.679) 4.384 1.495 ( 0.000 -0.620 -2.467) 2.544 1.506 ( 0.000 4.154 -2.907) 5.070 1.552 ( 0.000 3.693 -2.307) 4.354 1.607 ( 0.000 0.169 -1.466) 1.475 1.738 ( 0.000 -2.372 -4.259) 4.875 1.764 ( 0.000 -3.564 -3.162) 4.764 1.788 ( 0.000 -0.257 1.207) 1.234 1.835 ( 0.000 -0.521 0.687) 0.862 1.836 ( 0.000 -3.395 -2.094) 3.989 1.842 ( 0.000 -1.528 -3.758) 4.057 1.944 ( 0.000 1.225 6.326) 6.443 1.988 ( 0.000 0.826 4.104) 4.186 2.024 ( 0.000 -1.060 3.488) 3.646 2.031 ( 0.000 -0.059 3.418) 3.419 2.046 ( 0.000 0.434 3.872) 3.896 2.068 ( 0.000 -0.530 2.324) 2.383 2.108 ( 0.000 4.006 -0.261) 4.014 2.117 ( 0.000 2.759 -0.887) 2.898 2.120 ( 0.000 -0.574 3.858) 3.900 2.129 ( 0.000 1.098 2.341) 2.585 2.132 ( 0.000 0.735 0.898) 1.160 2.178 ( 0.000 0.640 -1.590) 1.714 2.201 ( 0.000 0.300 1.888) 1.912 2.219 ( 0.000 -2.028 -0.824) 2.189 2.258 ( 0.000 -3.934 -1.462) 4.197 2.272 ( 0.000 0.321 -1.211) 1.253 2.282 ( 0.000 -1.422 -1.249) 1.892 2.374 ( 0.000 0.085 1.799) 1.801 2.381 ( 0.000 -2.030 -0.043) 2.031 2.387 ( 0.000 2.117 1.261) 2.464 2.401 ( 0.000 -1.851 1.047) 2.127 2.439 ( 0.000 -1.633 1.383) 2.140 2.456 ( 0.000 2.017 3.621) 4.144 2.499 ( 0.000 -1.535 0.731) 1.700 2.540 ( 0.000 2.529 -1.096) 2.757 2.594 ( 0.000 2.208 -0.971) 2.412 2.600 ( 0.000 -0.126 -2.846) 2.849 2.641 ( 0.000 -0.026 -1.286) 1.286 2.668 ( 0.000 -1.008 -2.805) 2.980 2.669 ( 0.000 0.282 -0.617) 0.679 2.698 ( 0.000 -0.920 -0.048) 0.922 2.708 ( 0.000 -0.207 -0.993) 1.015 2.776 ( 0.000 -1.220 1.677) 2.074 2.799 ( 0.000 2.474 0.501) 2.524 2.809 ( 0.000 0.792 0.372) 0.875 2.878 ( 0.000 0.196 -1.288) 1.303 2.928 ( 0.000 1.205 -0.292) 1.240 2.936 ( 0.000 1.108 0.188) 1.124 2.961 ( 0.000 -1.386 1.905) 2.356 3.000 ( 0.000 -0.228 0.489) 0.540 3.214 ( 0.000 0.529 0.149) 0.550 3.223 ( 0.000 0.555 2.042) 2.116 3.264 ( 0.000 -1.149 1.718) 2.067 3.273 ( 0.000 0.238 -0.914) 0.944 3.276 ( 0.000 -1.475 -0.039) 1.475 3.336 ( 0.000 -1.228 0.395) 1.290 3.346 ( 0.000 -2.328 -0.865) 2.483 3.376 ( 0.000 -3.077 0.028) 3.077 3.573 ( 0.000 -0.160 1.065) 1.077 3.594 ( 0.000 -0.912 3.212) 3.339 3.607 ( 0.000 -0.273 2.203) 2.219 3.640 ( 0.000 -2.639 0.942) 2.802 3.758 ( 0.000 2.869 -0.113) 2.871 3.784 ( 0.000 3.075 -0.354) 3.095 3.829 ( 0.000 -0.843 -1.474) 1.698 3.853 ( 0.000 -0.479 -1.937) 1.995 4.449 ( 0.000 -0.776 0.748) 1.078 4.470 ( 0.000 -0.619 0.532) 0.817 4.507 ( 0.000 -3.050 -0.301) 3.065 4.530 ( 0.000 -2.925 -0.370) 2.948 5.983 ( 0.000 -1.136 0.289) 1.173 5.997 ( 0.000 -1.583 0.192) 1.595 6.000 ( 0.000 -1.600 0.142) 1.606 6.007 ( 0.000 -1.851 -0.089) 1.853 6.086 ( 0.000 2.387 0.492) 2.437 6.103 ( 0.000 3.265 0.800) 3.361 6.143 ( 0.000 0.991 -0.055) 0.992 6.159 ( 0.000 -1.010 0.566) 1.158 6.172 ( 0.000 1.038 0.453) 1.132 6.180 ( 0.000 -1.993 -0.247) 2.008 6.207 ( 0.000 -0.902 0.500) 1.031 6.224 ( 0.000 -3.502 -0.069) 3.503 6.360 ( 0.000 1.508 -0.892) 1.752 6.370 ( 0.000 1.052 -1.223) 1.613 6.409 ( 0.000 1.582 -1.237) 2.008 6.443 ( 0.000 -0.176 -3.048) 3.053 7.254 ( 0.000 -0.797 -0.122) 0.806 7.265 ( 0.000 -1.224 -0.184) 1.238 7.269 ( 0.000 -1.345 -0.358) 1.392 7.277 ( 0.000 -1.822 -0.373) 1.860 ======================= Grid point 28 (14/32) ======================= q-point: ( 0.33 0.33 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.526 ( 1.972 8.296 3.377) 9.171 0.538 ( 4.205 8.512 1.077) 9.554 0.564 ( -2.618 5.752 2.855) 6.935 0.621 ( -4.556 3.327 -2.234) 6.068 0.734 ( 3.354 0.875 1.205) 3.670 0.753 ( 2.883 -0.242 -0.403) 2.921 0.782 ( -1.901 -0.298 -0.734) 2.059 0.815 ( -4.117 1.326 2.588) 5.041 0.846 ( 2.246 1.670 -0.148) 2.803 0.873 ( -0.890 5.298 -0.570) 5.403 0.889 ( 0.298 1.768 -0.718) 1.931 0.914 ( -1.568 -2.347 0.042) 2.823 0.935 ( 0.849 1.640 -0.248) 1.863 0.956 ( -1.022 2.045 0.398) 2.320 0.981 ( 1.137 3.589 -1.343) 3.997 1.010 ( -2.348 3.733 -1.055) 4.535 1.101 ( 3.614 1.939 1.130) 4.254 1.127 ( 0.419 1.942 -2.887) 3.505 1.161 ( 0.898 -0.064 -1.175) 1.480 1.199 ( -2.995 -0.993 1.746) 3.606 1.256 ( 0.466 1.239 -1.127) 1.739 1.272 ( -1.392 2.360 -1.792) 3.274 1.282 ( 1.544 2.286 -1.196) 3.007 1.296 ( 0.690 1.158 -2.075) 2.474 1.334 ( -0.183 1.972 0.419) 2.024 1.359 ( -2.006 2.872 -1.429) 3.783 1.401 ( 2.810 1.435 -3.834) 4.966 1.424 ( 0.133 2.243 -3.637) 4.275 1.455 ( -0.621 2.560 -1.873) 3.232 1.460 ( -1.453 2.765 -1.770) 3.590 1.495 ( 0.538 0.950 -4.270) 4.408 1.505 ( -0.404 2.905 -3.608) 4.650 1.564 ( 1.382 2.244 -1.551) 3.058 1.592 ( -1.564 0.840 -1.130) 2.105 1.744 ( 0.661 -2.657 -4.139) 4.962 1.756 ( -0.598 -3.046 -3.240) 4.487 1.811 ( 1.790 -0.632 0.338) 1.928 1.830 ( -0.508 -0.915 -0.118) 1.054 1.835 ( 0.051 -2.619 -2.594) 3.686 1.842 ( -0.351 -1.825 -1.806) 2.591 1.950 ( 0.763 1.069 6.214) 6.352 1.970 ( -1.529 0.608 5.174) 5.429 2.023 ( 0.047 -0.316 3.137) 3.153 2.027 ( -0.347 0.020 3.211) 3.230 2.055 ( 0.784 0.683 2.912) 3.091 2.069 ( -0.384 -0.084 2.052) 2.089 2.091 ( -0.132 1.570 0.820) 1.777 2.104 ( -1.149 0.937 1.510) 2.116 2.122 ( 0.636 2.429 0.730) 2.614 2.131 ( -0.017 1.812 1.390) 2.284 2.155 ( 0.771 -0.521 1.527) 1.788 2.167 ( -0.515 -0.629 -0.851) 1.177 2.215 ( 0.405 -0.872 -0.537) 1.101 2.232 ( -0.254 -0.026 -0.907) 0.942 2.252 ( 2.263 0.419 0.365) 2.330 2.284 ( 1.249 -2.099 -0.611) 2.518 2.297 ( 0.454 -1.352 -0.691) 1.585 2.334 ( -3.319 0.229 0.888) 3.443 2.376 ( 0.296 -2.348 1.466) 2.784 2.391 ( -0.873 -2.812 1.879) 3.493 2.408 ( 1.035 1.111 0.462) 1.587 2.428 ( -1.176 1.180 1.064) 1.977 2.475 ( 1.709 -0.617 2.102) 2.778 2.497 ( -0.580 -1.645 1.277) 2.162 2.551 ( 1.272 2.465 -1.693) 3.249 2.577 ( -1.516 1.741 -1.321) 2.660 2.596 ( -0.016 1.213 -1.571) 1.985 2.613 ( -2.013 0.591 -1.400) 2.522 2.677 ( 0.395 -0.161 -1.603) 1.659 2.684 ( -0.618 0.221 -0.376) 0.756 2.691 ( 1.907 -0.834 -0.910) 2.272 2.715 ( -0.561 -1.544 -0.891) 1.869 2.777 ( 0.750 0.612 0.788) 1.248 2.793 ( -0.799 0.869 0.364) 1.235 2.834 ( 2.184 0.555 0.105) 2.256 2.865 ( -1.354 0.111 -0.693) 1.525 2.927 ( 0.257 1.051 -0.019) 1.082 2.937 ( -0.579 0.665 0.552) 1.040 2.967 ( 1.200 -0.576 0.953) 1.637 2.990 ( -1.127 -0.215 0.531) 1.264 3.218 ( 0.358 0.559 0.562) 0.870 3.222 ( -0.121 0.559 1.599) 1.698 3.258 ( -0.022 -0.551 0.770) 0.948 3.266 ( -0.731 -0.655 0.771) 1.248 3.299 ( 1.862 -1.226 -0.552) 2.297 3.325 ( -1.131 -1.423 0.229) 1.832 3.356 ( 0.853 -2.525 -0.603) 2.733 3.370 ( -0.692 -2.981 -0.187) 3.066 3.576 ( 0.514 -0.056 1.595) 1.676 3.590 ( -1.007 -0.193 2.103) 2.340 3.610 ( 1.001 -1.389 2.418) 2.962 3.630 ( -1.091 -2.210 1.539) 2.905 3.765 ( 0.787 2.912 -0.209) 3.024 3.778 ( -0.643 3.018 -0.317) 3.102 3.835 ( 0.699 -0.738 -1.611) 1.905 3.847 ( -0.588 -0.557 -1.840) 2.010 4.455 ( 0.596 -0.738 0.686) 1.170 4.465 ( -0.539 -0.659 0.579) 1.030 4.513 ( 0.629 -3.007 -0.319) 3.088 4.524 ( -0.598 -2.945 -0.353) 3.025 5.986 ( 0.272 -1.203 0.280) 1.264 5.992 ( -0.406 -1.378 0.244) 1.457 6.004 ( 0.214 -1.756 0.061) 1.770 6.006 ( -0.079 -1.834 -0.042) 1.836 6.089 ( 0.372 2.481 0.556) 2.570 6.097 ( -0.518 2.846 0.693) 2.974 6.151 ( 0.762 1.238 0.128) 1.460 6.162 ( -0.074 -0.461 0.257) 0.533 6.167 ( -0.125 0.512 0.578) 0.782 6.174 ( -0.533 -1.346 0.031) 1.448 6.213 ( 0.545 -1.948 0.224) 2.035 6.221 ( -0.375 -3.100 -0.014) 3.122 6.372 ( 1.289 1.480 -0.975) 2.192 6.388 ( 1.857 0.946 -1.681) 2.678 6.397 ( -1.254 1.491 -1.147) 2.261 6.424 ( -1.998 0.273 -2.581) 3.275 7.256 ( 0.213 -0.866 -0.145) 0.904 7.261 ( -0.319 -1.040 -0.191) 1.104 7.272 ( 0.249 -1.546 -0.341) 1.603 7.276 ( -0.139 -1.745 -0.364) 1.788 ======================= Grid point 30 (15/32) ======================= q-point: ( 0.00 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.653 ( 0.000 -1.140 -1.604) 1.968 0.653 ( 0.000 1.140 -1.604) 1.968 0.666 ( 0.000 -5.897 -0.239) 5.901 0.666 ( 0.000 5.897 -0.239) 5.901 0.718 ( 0.000 -6.126 0.267) 6.132 0.718 ( 0.000 6.126 0.267) 6.132 0.788 ( 0.000 -0.504 0.819) 0.962 0.788 ( 0.000 0.504 0.819) 0.962 0.817 ( 0.000 -1.367 0.700) 1.536 0.817 ( 0.000 1.367 0.700) 1.536 0.910 ( 0.000 -2.435 0.389) 2.466 0.910 ( 0.000 2.435 0.389) 2.466 1.004 ( 0.000 -1.117 -2.057) 2.340 1.004 ( 0.000 1.117 -2.057) 2.340 1.054 ( 0.000 -4.049 -0.612) 4.095 1.054 ( 0.000 4.049 -0.612) 4.095 1.110 ( 0.000 -0.922 2.101) 2.295 1.110 ( 0.000 0.922 2.101) 2.295 1.206 ( 0.000 -1.447 0.412) 1.505 1.206 ( 0.000 1.447 0.412) 1.505 1.277 ( 0.000 -0.052 -2.282) 2.283 1.277 ( 0.000 0.052 -2.282) 2.283 1.318 ( 0.000 -0.774 -1.391) 1.592 1.318 ( 0.000 0.774 -1.391) 1.592 1.349 ( 0.000 -3.403 -2.981) 4.523 1.349 ( 0.000 3.403 -2.981) 4.523 1.435 ( 0.000 -2.163 -4.609) 5.091 1.435 ( 0.000 2.163 -4.609) 5.091 1.486 ( 0.000 -2.433 -3.465) 4.234 1.486 ( 0.000 2.433 -3.465) 4.234 1.518 ( 0.000 -0.498 -6.210) 6.230 1.518 ( 0.000 0.498 -6.210) 6.230 1.655 ( 0.000 -5.578 -3.783) 6.740 1.655 ( 0.000 5.578 -3.783) 6.740 1.670 ( 0.000 -5.480 -2.922) 6.210 1.670 ( 0.000 5.480 -2.922) 6.210 1.787 ( 0.000 -0.492 0.445) 0.664 1.787 ( 0.000 0.492 0.445) 0.664 1.832 ( 0.000 -0.027 0.335) 0.336 1.832 ( 0.000 0.027 0.335) 0.336 1.984 ( 0.000 -2.632 6.555) 7.064 1.984 ( 0.000 2.632 6.555) 7.064 2.016 ( 0.000 -0.793 5.499) 5.556 2.016 ( 0.000 0.793 5.499) 5.556 2.064 ( 0.000 -1.682 5.149) 5.417 2.064 ( 0.000 1.682 5.149) 5.417 2.124 ( 0.000 -1.771 2.330) 2.926 2.124 ( 0.000 1.771 2.330) 2.926 2.159 ( 0.000 -0.508 0.042) 0.510 2.159 ( 0.000 0.508 0.042) 0.510 2.177 ( 0.000 -3.525 -0.572) 3.571 2.177 ( 0.000 3.525 -0.572) 3.571 2.197 ( 0.000 -1.786 1.169) 2.134 2.197 ( 0.000 1.786 1.169) 2.134 2.231 ( 0.000 -2.632 1.036) 2.829 2.231 ( 0.000 2.632 1.036) 2.829 2.302 ( 0.000 -3.458 -0.279) 3.469 2.302 ( 0.000 3.458 -0.279) 3.469 2.354 ( 0.000 -0.126 -0.235) 0.267 2.354 ( 0.000 0.126 -0.235) 0.267 2.441 ( 0.000 -0.670 0.178) 0.693 2.441 ( 0.000 0.670 0.178) 0.693 2.485 ( 0.000 -0.712 2.593) 2.689 2.485 ( 0.000 0.712 2.593) 2.689 2.587 ( 0.000 -1.811 -1.960) 2.668 2.587 ( 0.000 1.811 -1.960) 2.668 2.620 ( 0.000 -1.975 -0.691) 2.092 2.620 ( 0.000 1.975 -0.691) 2.092 2.664 ( 0.000 -0.355 -1.851) 1.884 2.664 ( 0.000 0.355 -1.851) 1.884 2.693 ( 0.000 -0.640 -0.111) 0.649 2.693 ( 0.000 0.640 -0.111) 0.649 2.817 ( 0.000 -1.310 1.095) 1.707 2.817 ( 0.000 1.310 1.095) 1.707 2.828 ( 0.000 -3.369 1.178) 3.569 2.828 ( 0.000 3.369 1.178) 3.569 2.946 ( 0.000 -0.129 -0.686) 0.698 2.946 ( 0.000 0.129 -0.686) 0.698 2.971 ( 0.000 -2.055 -0.189) 2.064 2.971 ( 0.000 2.055 -0.189) 2.064 3.230 ( 0.000 -0.539 0.894) 1.044 3.230 ( 0.000 0.539 0.894) 1.044 3.248 ( 0.000 -0.041 1.600) 1.600 3.248 ( 0.000 0.041 1.600) 1.600 3.302 ( 0.000 -1.871 -1.458) 2.372 3.302 ( 0.000 1.871 -1.458) 2.372 3.335 ( 0.000 -1.040 -0.580) 1.191 3.335 ( 0.000 1.040 -0.580) 1.191 3.579 ( 0.000 -0.654 1.730) 1.849 3.579 ( 0.000 0.654 1.730) 1.849 3.610 ( 0.000 -0.596 1.496) 1.610 3.610 ( 0.000 0.596 1.496) 1.610 3.804 ( 0.000 -1.724 -1.403) 2.223 3.804 ( 0.000 1.724 -1.403) 2.223 3.832 ( 0.000 -1.658 -1.600) 2.304 3.832 ( 0.000 1.658 -1.600) 2.304 4.458 ( 0.000 -1.609 0.416) 1.662 4.458 ( 0.000 1.609 0.416) 1.662 4.481 ( 0.000 -1.668 0.165) 1.676 4.481 ( 0.000 1.668 0.165) 1.676 5.979 ( 0.000 -0.664 0.095) 0.671 5.979 ( 0.000 0.664 0.095) 0.671 5.981 ( 0.000 -0.051 0.149) 0.157 5.981 ( 0.000 0.051 0.149) 0.157 6.126 ( 0.000 -1.924 0.129) 1.929 6.126 ( 0.000 1.924 0.129) 1.929 6.149 ( 0.000 -0.887 0.006) 0.887 6.149 ( 0.000 0.887 0.006) 0.887 6.164 ( 0.000 -1.876 0.596) 1.968 6.164 ( 0.000 1.876 0.596) 1.968 6.198 ( 0.000 -0.382 0.405) 0.557 6.198 ( 0.000 0.382 0.405) 0.557 6.375 ( 0.000 -0.224 -0.842) 0.872 6.375 ( 0.000 0.224 -0.842) 0.872 6.432 ( 0.000 -0.800 -1.569) 1.761 6.432 ( 0.000 0.800 -1.569) 1.761 7.251 ( 0.000 -0.571 -0.230) 0.615 7.251 ( 0.000 0.571 -0.230) 0.615 7.253 ( 0.000 -0.094 -0.247) 0.264 7.253 ( 0.000 0.094 -0.247) 0.264 ======================= Grid point 32 (16/32) ======================= q-point: ( 0.33 -0.50 0.17) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.650 ( 0.041 -1.000 -1.235) 1.589 0.650 ( 0.041 1.000 -1.235) 1.589 0.658 ( -0.758 -3.524 0.171) 3.609 0.658 ( -0.758 3.524 0.171) 3.609 0.736 ( 1.892 -3.763 0.062) 4.213 0.736 ( 1.892 3.763 0.062) 4.213 0.768 ( -1.570 -1.811 0.749) 2.511 0.768 ( -1.570 1.811 0.749) 2.511 0.853 ( 2.654 -1.956 0.758) 3.383 0.853 ( 2.654 1.956 0.758) 3.383 0.892 ( -1.879 -2.363 0.424) 3.049 0.892 ( -1.879 2.363 0.424) 3.049 1.005 ( 0.737 -1.436 -2.041) 2.603 1.005 ( 0.737 1.436 -2.041) 2.603 1.033 ( -2.041 -2.075 -1.465) 3.258 1.033 ( -2.041 2.075 -1.465) 3.258 1.133 ( 2.254 -2.070 1.608) 3.457 1.133 ( 2.253 2.070 1.608) 3.457 1.176 ( -2.738 -0.876 0.662) 2.950 1.176 ( -2.738 0.876 0.662) 2.950 1.287 ( 1.288 -1.243 -1.980) 2.669 1.287 ( 1.288 1.243 -1.980) 2.669 1.310 ( -1.066 -1.000 -1.617) 2.179 1.310 ( -1.066 1.000 -1.617) 2.179 1.383 ( 3.014 -2.903 -2.338) 4.794 1.383 ( 3.014 2.903 -2.338) 4.794 1.425 ( -1.566 -2.666 -3.448) 4.631 1.425 ( -1.566 2.666 -3.448) 4.631 1.490 ( 0.712 -1.666 -4.771) 5.103 1.490 ( 0.712 1.666 -4.771) 5.103 1.508 ( -1.120 -1.089 -6.081) 6.279 1.508 ( -1.120 1.089 -6.081) 6.279 1.658 ( 0.347 -4.930 -3.572) 6.097 1.658 ( 0.347 4.930 -3.572) 6.097 1.666 ( -0.476 -4.909 -3.215) 5.887 1.666 ( -0.476 4.909 -3.215) 5.887 1.801 ( 1.366 -0.050 0.457) 1.441 1.801 ( 1.366 0.050 0.457) 1.441 1.823 ( -1.029 -0.425 0.395) 1.182 1.823 ( -1.029 0.425 0.395) 1.182 1.990 ( 0.635 -2.489 6.531) 7.018 1.990 ( 0.635 2.489 6.531) 7.018 2.004 ( -1.001 -1.901 6.291) 6.648 2.004 ( -1.001 1.901 6.291) 6.648 2.079 ( 1.410 -1.032 3.373) 3.798 2.079 ( 1.410 1.032 3.373) 3.798 2.107 ( -1.759 -1.266 1.927) 2.900 2.107 ( -1.759 1.266 1.927) 2.900 2.150 ( 0.204 -1.031 0.914) 1.393 2.150 ( 0.204 1.031 0.914) 1.393 2.163 ( -1.072 -0.064 1.029) 1.487 2.163 ( -1.072 0.064 1.029) 1.487 2.234 ( 2.706 -2.531 0.007) 3.705 2.234 ( 2.706 2.531 0.007) 3.705 2.259 ( 1.843 -0.965 0.919) 2.274 2.259 ( 1.843 0.965 0.919) 2.274 2.287 ( -0.605 -3.829 -0.357) 3.893 2.287 ( -0.605 3.829 -0.357) 3.893 2.327 ( -2.835 -1.312 0.377) 3.147 2.327 ( -2.835 1.312 0.377) 3.147 2.453 ( 1.137 -1.308 0.356) 1.769 2.453 ( 1.137 1.308 0.356) 1.769 2.473 ( -1.111 -1.266 1.500) 2.255 2.473 ( -1.111 1.266 1.500) 2.255 2.596 ( 0.916 -1.443 -1.471) 2.255 2.596 ( 0.916 1.443 -1.471) 2.255 2.613 ( -0.939 -1.302 -0.801) 1.794 2.613 ( -0.939 1.302 -0.801) 1.794 2.672 ( 0.950 -0.444 -1.493) 1.824 2.672 ( 0.950 0.444 -1.493) 1.824 2.688 ( -0.664 -0.624 -0.569) 1.074 2.688 ( -0.664 0.624 -0.569) 1.074 2.821 ( 0.356 -1.520 1.246) 1.998 2.821 ( 0.356 1.520 1.246) 1.998 2.826 ( -0.231 -2.583 1.273) 2.889 2.826 ( -0.231 2.583 1.273) 2.889 2.951 ( 0.643 -1.028 -0.620) 1.362 2.951 ( 0.643 1.028 -0.620) 1.362 2.964 ( -0.742 -1.868 -0.352) 2.041 2.964 ( -0.742 1.868 -0.352) 2.041 3.235 ( 0.511 -0.408 1.097) 1.277 3.235 ( 0.511 0.408 1.097) 1.277 3.243 ( -0.454 -0.243 1.422) 1.513 3.243 ( -0.454 0.243 1.422) 1.513 3.311 ( 0.888 -1.598 -1.227) 2.202 3.311 ( 0.888 1.598 -1.227) 2.202 3.327 ( -0.859 -1.158 -0.796) 1.647 3.327 ( -0.859 1.158 -0.796) 1.647 3.585 ( 0.732 -0.820 1.696) 2.021 3.585 ( 0.732 0.820 1.696) 2.021 3.601 ( -0.960 -0.849 1.580) 2.034 3.601 ( -0.960 0.849 1.580) 2.034 3.812 ( 0.831 -1.705 -1.455) 2.390 3.812 ( 0.831 1.705 -1.455) 2.390 3.826 ( -0.688 -1.669 -1.553) 2.382 3.826 ( -0.688 1.669 -1.553) 2.382 4.464 ( 0.652 -1.620 0.347) 1.780 4.464 ( 0.652 1.620 0.347) 1.780 4.475 ( -0.604 -1.650 0.222) 1.771 4.475 ( -0.604 1.650 0.222) 1.771 5.979 ( 0.075 -0.578 0.111) 0.594 5.979 ( 0.075 0.578 0.111) 0.594 5.981 ( -0.075 -0.340 0.138) 0.375 5.981 ( -0.075 0.340 0.138) 0.375 6.129 ( 0.419 -1.827 0.169) 1.882 6.129 ( 0.419 1.827 0.169) 1.882 6.139 ( -0.735 -1.491 0.188) 1.673 6.139 ( -0.735 1.491 0.188) 1.673 6.177 ( 1.015 -1.107 0.402) 1.555 6.177 ( 1.015 1.107 0.402) 1.555 6.192 ( -0.688 -0.604 0.387) 0.994 6.192 ( -0.688 0.604 0.387) 0.994 6.389 ( 1.531 -0.422 -1.034) 1.895 6.389 ( 1.531 0.422 -1.034) 1.895 6.418 ( -1.534 -0.686 -1.397) 2.185 6.418 ( -1.534 0.686 -1.397) 2.185 7.252 ( 0.046 -0.494 -0.235) 0.549 7.252 ( 0.046 0.494 -0.235) 0.549 7.252 ( -0.046 -0.293 -0.243) 0.383 7.252 ( -0.046 0.293 -0.243) 0.383 ======================= Grid point 42 (17/32) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.280 ( 0.000 0.000 4.321) 4.321 0.342 ( 0.000 0.000 2.472) 2.472 0.344 ( 0.000 0.000 0.270) 0.270 0.473 ( 0.000 0.000 2.017) 2.017 0.515 ( 0.000 0.000 1.505) 1.505 0.617 ( 0.000 0.000 -14.614) 14.614 0.747 ( 0.000 0.000 -1.901) 1.901 0.765 ( 0.000 0.000 10.042) 10.042 0.816 ( 0.000 0.000 3.343) 3.343 0.881 ( 0.000 0.000 14.964) 14.964 0.894 ( 0.000 0.000 0.214) 0.214 0.897 ( 0.000 0.000 8.095) 8.095 0.942 ( 0.000 0.000 -5.196) 5.196 0.957 ( 0.000 0.000 5.119) 5.119 0.987 ( 0.000 0.000 1.986) 1.986 1.042 ( 0.000 0.000 0.521) 0.521 1.071 ( 0.000 0.000 0.694) 0.694 1.091 ( 0.000 0.000 -2.104) 2.104 1.093 ( 0.000 0.000 -1.245) 1.245 1.119 ( 0.000 0.000 1.776) 1.776 1.168 ( 0.000 0.000 1.654) 1.654 1.168 ( 0.000 0.000 -1.924) 1.924 1.186 ( 0.000 0.000 -2.812) 2.812 1.212 ( 0.000 0.000 -0.622) 0.622 1.215 ( 0.000 0.000 -0.803) 0.803 1.245 ( 0.000 0.000 -1.378) 1.378 1.366 ( 0.000 0.000 -2.460) 2.460 1.374 ( 0.000 0.000 1.716) 1.716 1.391 ( 0.000 0.000 1.451) 1.451 1.418 ( 0.000 0.000 -4.672) 4.672 1.461 ( 0.000 0.000 6.633) 6.633 1.471 ( 0.000 0.000 -1.409) 1.409 1.547 ( 0.000 0.000 -3.940) 3.940 1.557 ( 0.000 0.000 6.477) 6.477 1.669 ( 0.000 0.000 -4.152) 4.152 1.749 ( 0.000 0.000 -4.399) 4.399 1.794 ( 0.000 0.000 1.008) 1.008 1.815 ( 0.000 0.000 -2.560) 2.560 1.816 ( 0.000 0.000 -2.986) 2.986 1.874 ( 0.000 0.000 -4.264) 4.264 1.909 ( 0.000 0.000 0.149) 0.149 1.981 ( 0.000 0.000 -0.080) 0.080 1.996 ( 0.000 0.000 -3.287) 3.287 2.025 ( 0.000 0.000 1.229) 1.229 2.040 ( 0.000 0.000 -1.309) 1.309 2.044 ( 0.000 0.000 0.136) 0.136 2.060 ( 0.000 0.000 -0.652) 0.652 2.106 ( 0.000 0.000 -0.496) 0.496 2.117 ( 0.000 0.000 -2.029) 2.029 2.143 ( 0.000 0.000 4.037) 4.037 2.154 ( 0.000 0.000 1.307) 1.307 2.190 ( 0.000 0.000 1.997) 1.997 2.209 ( 0.000 0.000 -0.487) 0.487 2.238 ( 0.000 0.000 -5.691) 5.691 2.258 ( 0.000 0.000 -0.613) 0.613 2.264 ( 0.000 0.000 0.137) 0.137 2.280 ( 0.000 0.000 -2.065) 2.065 2.314 ( 0.000 0.000 3.429) 3.429 2.320 ( 0.000 0.000 -2.317) 2.317 2.441 ( 0.000 0.000 1.094) 1.094 2.442 ( 0.000 0.000 -3.352) 3.352 2.456 ( 0.000 0.000 -0.513) 0.513 2.464 ( 0.000 0.000 -0.575) 0.575 2.492 ( 0.000 0.000 -1.582) 1.582 2.494 ( 0.000 0.000 -3.950) 3.950 2.497 ( 0.000 0.000 -0.895) 0.895 2.577 ( 0.000 0.000 0.645) 0.645 2.583 ( 0.000 0.000 2.792) 2.792 2.618 ( 0.000 0.000 -2.612) 2.612 2.681 ( 0.000 0.000 1.412) 1.412 2.681 ( 0.000 0.000 1.671) 1.671 2.682 ( 0.000 0.000 -2.303) 2.303 2.691 ( 0.000 0.000 1.109) 1.109 2.712 ( 0.000 0.000 -0.014) 0.014 2.858 ( 0.000 0.000 0.447) 0.447 2.872 ( 0.000 0.000 -0.301) 0.301 2.900 ( 0.000 0.000 -1.152) 1.152 2.944 ( 0.000 0.000 -0.432) 0.432 3.011 ( 0.000 0.000 2.993) 2.993 3.063 ( 0.000 0.000 2.355) 2.355 3.207 ( 0.000 0.000 -2.200) 2.200 3.228 ( 0.000 0.000 -0.618) 0.618 3.263 ( 0.000 0.000 1.388) 1.388 3.304 ( 0.000 0.000 -0.953) 0.953 3.348 ( 0.000 0.000 1.376) 1.376 3.391 ( 0.000 0.000 -0.982) 0.982 3.560 ( 0.000 0.000 2.323) 2.323 3.570 ( 0.000 0.000 1.190) 1.190 3.653 ( 0.000 0.000 2.728) 2.728 3.657 ( 0.000 0.000 2.631) 2.631 3.714 ( 0.000 0.000 3.643) 3.643 3.746 ( 0.000 0.000 3.977) 3.977 3.749 ( 0.000 0.000 -2.063) 2.063 3.751 ( 0.000 0.000 -2.031) 2.031 3.811 ( 0.000 0.000 0.413) 0.413 3.853 ( 0.000 0.000 -2.848) 2.848 4.521 ( 0.000 0.000 1.384) 1.384 4.542 ( 0.000 0.000 1.829) 1.829 4.582 ( 0.000 0.000 -1.475) 1.475 4.626 ( 0.000 0.000 -2.075) 2.075 5.994 ( 0.000 0.000 0.546) 0.546 6.010 ( 0.000 0.000 1.358) 1.358 6.023 ( 0.000 0.000 -0.980) 0.980 6.062 ( 0.000 0.000 -1.085) 1.085 6.065 ( 0.000 0.000 0.238) 0.238 6.068 ( 0.000 0.000 0.039) 0.039 6.085 ( 0.000 0.000 0.335) 0.335 6.085 ( 0.000 0.000 0.337) 0.337 6.164 ( 0.000 0.000 1.992) 1.992 6.228 ( 0.000 0.000 1.828) 1.828 6.230 ( 0.000 0.000 -1.398) 1.398 6.233 ( 0.000 0.000 1.552) 1.552 6.276 ( 0.000 0.000 1.341) 1.341 6.293 ( 0.000 0.000 -1.432) 1.432 6.311 ( 0.000 0.000 -2.137) 2.137 6.324 ( 0.000 0.000 -0.889) 0.889 7.287 ( 0.000 0.000 0.103) 0.103 7.302 ( 0.000 0.000 -0.656) 0.656 7.306 ( 0.000 0.000 -0.029) 0.029 7.320 ( 0.000 0.000 -0.712) 0.712 ======================= Grid point 43 (18/32) ======================= q-point: ( 0.33 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.327 ( 6.349 0.000 -3.459) 7.230 0.332 ( 0.185 0.000 1.458) 1.469 0.345 ( -0.835 0.000 0.295) 0.885 0.482 ( -10.785 0.000 -10.930) 15.356 0.492 ( 2.051 0.000 2.767) 3.444 0.517 ( -0.458 0.000 1.746) 1.805 0.775 ( 1.920 0.000 7.153) 7.406 0.814 ( -1.969 0.000 6.501) 6.793 0.818 ( 0.782 0.000 3.131) 3.227 0.853 ( -3.142 0.000 2.121) 3.791 0.885 ( 7.397 0.000 7.612) 10.614 0.941 ( 1.799 0.000 7.738) 7.945 0.979 ( 1.247 0.000 2.621) 2.903 0.989 ( -0.019 0.000 1.877) 1.877 0.992 ( 3.975 0.000 -0.101) 3.977 1.039 ( 0.087 0.000 1.122) 1.125 1.052 ( -2.353 0.000 1.002) 2.558 1.091 ( 0.365 0.000 -1.725) 1.763 1.097 ( -0.067 0.000 -1.428) 1.430 1.101 ( -6.312 0.000 0.919) 6.379 1.149 ( 3.010 0.000 -1.328) 3.290 1.176 ( 0.875 0.000 -1.500) 1.737 1.189 ( -0.202 0.000 -2.684) 2.692 1.204 ( -0.118 0.000 -0.032) 0.123 1.211 ( -3.486 0.000 -2.276) 4.164 1.212 ( -0.541 0.000 -1.121) 1.245 1.360 ( 0.208 0.000 -2.666) 2.674 1.377 ( 0.433 0.000 1.573) 1.631 1.382 ( -2.175 0.000 -3.885) 4.452 1.386 ( -0.498 0.000 1.444) 1.528 1.483 ( 2.353 0.000 6.200) 6.631 1.523 ( 3.160 0.000 -2.468) 4.010 1.529 ( -2.755 0.000 5.871) 6.486 1.550 ( -0.206 0.000 -3.140) 3.147 1.690 ( 2.077 0.000 -3.379) 3.966 1.728 ( -2.115 0.000 -3.626) 4.198 1.788 ( 0.069 0.000 -0.807) 0.810 1.801 ( -1.297 0.000 -2.373) 2.704 1.849 ( 2.596 0.000 -3.295) 4.195 1.876 ( -0.386 0.000 -4.197) 4.215 1.931 ( 2.053 0.000 -0.598) 2.138 1.964 ( -1.634 0.000 -0.913) 1.872 2.009 ( 1.130 0.000 -2.375) 2.630 2.029 ( -1.161 0.000 -1.777) 2.122 2.033 ( 0.760 0.000 1.054) 1.299 2.043 ( -0.085 0.000 0.202) 0.219 2.074 ( 1.248 0.000 0.500) 1.345 2.108 ( 0.284 0.000 -0.651) 0.710 2.109 ( -2.905 0.000 2.945) 4.137 2.114 ( -0.327 0.000 -1.365) 1.403 2.132 ( -0.480 0.000 -0.160) 0.506 2.164 ( -3.513 0.000 -2.000) 4.043 2.204 ( 1.209 0.000 1.761) 2.136 2.221 ( -0.557 0.000 0.748) 0.933 2.265 ( 0.743 0.000 -0.909) 1.174 2.277 ( -0.453 0.000 -1.641) 1.702 2.327 ( 2.766 0.000 -1.520) 3.156 2.344 ( 1.175 0.000 -1.066) 1.586 2.350 ( 4.184 0.000 1.145) 4.338 2.430 ( -3.590 0.000 -0.482) 3.623 2.442 ( 0.362 0.000 0.719) 0.805 2.454 ( -0.873 0.000 -0.209) 0.898 2.468 ( 1.164 0.000 -5.122) 5.252 2.469 ( 1.045 0.000 -0.768) 1.297 2.485 ( -0.779 0.000 -1.405) 1.607 2.500 ( -1.410 0.000 -4.115) 4.350 2.568 ( 0.208 0.000 0.712) 0.742 2.579 ( -1.173 0.000 0.995) 1.538 2.636 ( 2.376 0.000 0.457) 2.420 2.678 ( -2.042 0.000 0.622) 2.134 2.682 ( 0.084 0.000 1.481) 1.484 2.682 ( 0.046 0.000 1.548) 1.548 2.693 ( 1.001 0.000 -1.737) 2.005 2.706 ( -0.465 0.000 -0.457) 0.652 2.862 ( 0.373 0.000 0.256) 0.453 2.869 ( -0.382 0.000 -0.118) 0.400 2.919 ( 1.962 0.000 -0.960) 2.184 2.945 ( -0.427 0.000 -0.826) 0.930 3.006 ( 0.077 0.000 3.059) 3.060 3.033 ( -2.629 0.000 2.320) 3.507 3.208 ( 0.846 0.000 -0.942) 1.266 3.228 ( -0.939 0.000 -1.182) 1.510 3.269 ( 0.882 0.000 0.830) 1.211 3.287 ( -1.238 0.000 0.204) 1.255 3.374 ( 2.026 0.000 0.321) 2.051 3.394 ( -0.163 0.000 -0.688) 0.707 3.556 ( -0.135 0.000 2.473) 2.477 3.562 ( -0.733 0.000 1.949) 2.082 3.654 ( 0.106 0.000 2.703) 2.706 3.656 ( -0.105 0.000 2.655) 2.657 3.721 ( 0.827 0.000 4.104) 4.187 3.737 ( -0.890 0.000 4.307) 4.398 3.750 ( 0.050 0.000 -2.055) 2.056 3.751 ( -0.050 0.000 -2.039) 2.040 3.822 ( 1.142 0.000 -1.108) 1.591 3.843 ( -1.086 0.000 -2.616) 2.833 4.526 ( 0.571 0.000 1.469) 1.576 4.537 ( -0.577 0.000 1.687) 1.783 4.591 ( 1.021 0.000 -1.445) 1.769 4.613 ( -1.311 0.000 -1.699) 2.146 5.997 ( 0.312 0.000 0.705) 0.771 6.004 ( -0.509 0.000 1.007) 1.128 6.033 ( 1.042 0.000 -0.901) 1.377 6.052 ( -1.021 0.000 -1.056) 1.470 6.066 ( 0.101 0.000 0.171) 0.198 6.067 ( -0.048 0.000 0.076) 0.089 6.085 ( 0.001 0.000 0.334) 0.334 6.085 ( -0.025 0.000 0.335) 0.336 6.174 ( 1.051 0.000 1.909) 2.179 6.197 ( -1.664 0.000 1.410) 2.181 6.240 ( 0.748 0.000 1.380) 1.570 6.258 ( -1.317 0.000 1.007) 1.658 6.267 ( 2.219 0.000 -1.077) 2.466 6.299 ( -1.428 0.000 -1.871) 2.354 6.307 ( 0.930 0.000 -0.778) 1.212 6.319 ( -0.502 0.000 -0.803) 0.947 7.289 ( 0.281 0.000 0.001) 0.281 7.296 ( -0.433 0.000 -0.218) 0.485 7.312 ( 0.423 0.000 -0.462) 0.626 7.318 ( -0.254 0.000 -0.648) 0.697 ======================= Grid point 45 (19/32) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.356 ( 0.000 6.958 2.179) 7.291 0.484 ( 0.000 6.828 4.710) 8.295 0.537 ( 0.000 13.629 -0.272) 13.632 0.543 ( 0.000 1.638 -5.018) 5.279 0.616 ( 0.000 5.318 -3.269) 6.242 0.619 ( 0.000 6.300 -0.299) 6.307 0.746 ( 0.000 1.498 -0.996) 1.799 0.755 ( 0.000 0.485 3.907) 3.937 0.796 ( 0.000 3.645 4.186) 5.551 0.848 ( 0.000 -3.291 2.438) 4.096 0.868 ( 0.000 -1.132 4.612) 4.749 0.899 ( 0.000 0.383 -1.835) 1.874 0.986 ( 0.000 1.035 3.026) 3.198 0.992 ( 0.000 0.677 2.514) 2.604 1.003 ( 0.000 2.209 4.103) 4.660 1.039 ( 0.000 -4.066 3.096) 5.110 1.054 ( 0.000 0.081 0.978) 0.981 1.094 ( 0.000 -0.635 -2.234) 2.323 1.114 ( 0.000 3.514 -1.626) 3.872 1.121 ( 0.000 0.168 1.535) 1.544 1.178 ( 0.000 4.335 -0.792) 4.407 1.201 ( 0.000 1.668 -2.086) 2.671 1.223 ( 0.000 0.613 -2.203) 2.287 1.231 ( 0.000 3.002 -4.626) 5.515 1.246 ( 0.000 0.556 -1.624) 1.716 1.269 ( 0.000 2.889 -2.430) 3.775 1.340 ( 0.000 -2.518 -0.349) 2.542 1.362 ( 0.000 -0.039 -2.461) 2.462 1.401 ( 0.000 0.512 -0.024) 0.513 1.435 ( 0.000 1.328 -2.673) 2.985 1.472 ( 0.000 0.125 -0.992) 1.000 1.475 ( 0.000 0.466 4.023) 4.050 1.531 ( 0.000 0.130 2.862) 2.865 1.586 ( 0.000 0.671 0.997) 1.201 1.683 ( 0.000 0.085 -4.209) 4.210 1.733 ( 0.000 -1.047 -3.759) 3.902 1.813 ( 0.000 0.260 -1.698) 1.718 1.818 ( 0.000 1.870 1.886) 2.656 1.824 ( 0.000 -0.669 -3.000) 3.074 1.842 ( 0.000 -1.757 -1.474) 2.293 1.950 ( 0.000 3.739 -0.644) 3.794 2.000 ( 0.000 1.590 -1.724) 2.345 2.012 ( 0.000 2.616 -1.974) 3.277 2.037 ( 0.000 0.482 2.636) 2.680 2.046 ( 0.000 1.264 -2.094) 2.446 2.070 ( 0.000 2.687 2.384) 3.593 2.097 ( 0.000 0.613 1.886) 1.984 2.113 ( 0.000 2.858 1.316) 3.146 2.120 ( 0.000 0.389 -0.011) 0.389 2.142 ( 0.000 0.030 4.072) 4.072 2.174 ( 0.000 -0.092 -0.139) 0.167 2.185 ( 0.000 -0.521 1.508) 1.595 2.199 ( 0.000 0.254 -0.236) 0.347 2.234 ( 0.000 -0.272 -4.144) 4.153 2.234 ( 0.000 -1.688 -0.588) 1.788 2.255 ( 0.000 -0.499 -0.493) 0.701 2.293 ( 0.000 0.096 -3.612) 3.613 2.310 ( 0.000 0.732 -2.480) 2.586 2.351 ( 0.000 2.137 1.559) 2.646 2.398 ( 0.000 -0.269 -0.919) 0.958 2.451 ( 0.000 0.244 -0.333) 0.413 2.469 ( 0.000 0.820 -0.637) 1.038 2.475 ( 0.000 1.493 1.500) 2.116 2.499 ( 0.000 0.191 -1.582) 1.593 2.526 ( 0.000 2.241 -0.351) 2.268 2.568 ( 0.000 0.522 1.516) 1.604 2.579 ( 0.000 -0.728 2.471) 2.576 2.581 ( 0.000 3.015 -2.196) 3.730 2.615 ( 0.000 -0.073 -2.717) 2.718 2.664 ( 0.000 -1.485 -0.666) 1.628 2.690 ( 0.000 0.766 -0.073) 0.770 2.718 ( 0.000 0.423 0.110) 0.437 2.722 ( 0.000 3.675 0.590) 3.722 2.744 ( 0.000 3.652 -0.422) 3.676 2.839 ( 0.000 -1.650 0.801) 1.834 2.857 ( 0.000 -1.269 -0.261) 1.295 2.908 ( 0.000 0.573 -0.879) 1.050 2.944 ( 0.000 -0.012 -0.081) 0.082 3.015 ( 0.000 0.149 1.921) 1.927 3.041 ( 0.000 -1.887 1.955) 2.717 3.207 ( 0.000 0.316 -1.935) 1.961 3.220 ( 0.000 -0.520 -0.286) 0.594 3.259 ( 0.000 -0.219 1.407) 1.424 3.297 ( 0.000 -0.678 -0.646) 0.937 3.335 ( 0.000 -1.242 1.253) 1.764 3.374 ( 0.000 -1.560 -0.809) 1.757 3.477 ( 0.000 -7.120 2.944) 7.705 3.486 ( 0.000 -5.599 1.990) 5.942 3.626 ( 0.000 -1.876 2.554) 3.169 3.662 ( 0.000 -0.109 2.502) 2.504 3.701 ( 0.000 -3.358 1.322) 3.609 3.717 ( 0.000 -2.959 0.091) 2.960 3.740 ( 0.000 1.354 2.353) 2.715 3.752 ( 0.000 0.867 2.270) 2.430 3.804 ( 0.000 -0.338 -2.117) 2.144 3.825 ( 0.000 -1.237 -1.894) 2.262 4.499 ( 0.000 -1.835 1.309) 2.254 4.517 ( 0.000 -1.975 1.444) 2.447 4.550 ( 0.000 -2.587 -1.194) 2.849 4.576 ( 0.000 -3.160 -1.179) 3.373 6.023 ( 0.000 -1.618 0.286) 1.643 6.024 ( 0.000 1.159 0.281) 1.192 6.035 ( 0.000 -0.167 0.306) 0.349 6.040 ( 0.000 -1.684 0.077) 1.686 6.052 ( 0.000 0.994 1.088) 1.474 6.073 ( 0.000 0.551 1.103) 1.233 6.100 ( 0.000 2.239 -0.981) 2.445 6.122 ( 0.000 3.009 -0.868) 3.132 6.211 ( 0.000 -1.939 1.329) 2.351 6.220 ( 0.000 0.044 0.084) 0.095 6.253 ( 0.000 -1.726 1.158) 2.078 6.267 ( 0.000 1.069 0.147) 1.079 6.286 ( 0.000 3.789 -1.762) 4.179 6.307 ( 0.000 0.530 -1.196) 1.308 6.312 ( 0.000 3.497 -3.126) 4.690 6.339 ( 0.000 2.228 -1.941) 2.955 7.275 ( 0.000 -1.069 0.064) 1.071 7.288 ( 0.000 -1.254 -0.589) 1.385 7.291 ( 0.000 -1.329 -0.042) 1.330 7.303 ( 0.000 -1.533 -0.633) 1.658 ======================= Grid point 46 (20/32) ======================= q-point: ( 0.33 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.371 ( 3.096 4.920 -3.592) 6.833 0.464 ( -6.545 1.117 -7.270) 9.845 0.509 ( 1.712 10.340 3.467) 11.040 0.534 ( -0.672 12.742 0.581) 12.773 0.621 ( -0.208 6.737 0.494) 6.758 0.622 ( -0.330 8.029 -2.148) 8.318 0.713 ( 1.700 0.010 6.332) 6.556 0.775 ( -4.042 0.855 5.251) 6.682 0.835 ( 4.177 -0.176 2.457) 4.849 0.855 ( 1.846 1.663 1.480) 2.891 0.898 ( 3.687 -1.853 2.136) 4.647 0.928 ( 0.858 -2.001 0.869) 2.344 0.962 ( -0.967 -2.636 4.902) 5.649 0.987 ( -1.515 -0.100 2.096) 2.588 1.001 ( 0.167 2.818 2.597) 3.836 1.023 ( -2.313 -1.440 1.997) 3.378 1.059 ( 0.389 -0.744 -0.499) 0.976 1.073 ( -1.716 -1.110 -0.786) 2.190 1.128 ( 2.487 0.160 -1.054) 2.706 1.139 ( 1.949 3.660 -1.337) 4.357 1.165 ( -1.200 5.137 -1.083) 5.385 1.193 ( -3.720 0.674 -2.240) 4.394 1.212 ( 0.897 1.729 -3.348) 3.873 1.225 ( -0.212 2.301 -2.592) 3.473 1.255 ( 1.181 3.067 -1.819) 3.756 1.273 ( -0.152 3.666 -1.338) 3.906 1.345 ( 0.506 -1.646 -0.990) 1.987 1.352 ( -0.607 -0.168 -2.104) 2.196 1.386 ( -0.940 -0.209 -0.375) 1.034 1.398 ( -2.125 0.567 -1.772) 2.825 1.492 ( 1.577 0.067 3.635) 3.963 1.507 ( 0.869 -0.771 0.235) 1.185 1.539 ( 1.404 0.571 2.089) 2.581 1.570 ( -1.609 0.717 0.187) 1.771 1.698 ( 1.426 -0.208 -3.748) 4.015 1.722 ( -1.205 -0.826 -3.693) 3.971 1.808 ( -0.272 1.533 -0.307) 1.587 1.810 ( -0.326 0.966 -1.558) 1.862 1.838 ( 0.657 -0.936 -1.761) 2.100 1.843 ( 0.016 -1.796 -1.849) 2.578 1.962 ( 1.436 3.197 -0.611) 3.558 1.988 ( -1.302 2.488 -0.999) 2.980 2.024 ( 0.846 1.703 -1.551) 2.454 2.032 ( -0.327 0.941 -0.226) 1.022 2.053 ( 1.017 0.788 0.569) 1.407 2.070 ( -0.416 2.330 1.257) 2.680 2.091 ( -0.369 0.576 1.068) 1.268 2.099 ( -1.474 1.175 2.180) 2.882 2.109 ( -0.426 0.678 1.903) 2.064 2.123 ( -1.238 0.572 0.527) 1.462 2.167 ( 0.127 0.986 -0.389) 1.067 2.184 ( -1.449 0.963 -0.382) 1.781 2.210 ( 1.121 1.275 0.384) 1.740 2.212 ( 0.469 -0.152 -0.322) 0.589 2.245 ( 1.185 -1.414 -0.398) 1.888 2.276 ( -2.072 1.044 -1.406) 2.713 2.316 ( 3.209 -1.395 -2.407) 4.247 2.325 ( 1.664 -2.028 -1.954) 3.271 2.375 ( 1.982 2.005 0.908) 2.962 2.406 ( 0.466 0.241 0.036) 0.526 2.423 ( -1.860 -1.006 -1.765) 2.755 2.447 ( -2.442 -0.589 -1.496) 2.924 2.475 ( 0.401 2.634 0.789) 2.779 2.490 ( -1.167 1.691 -0.437) 2.101 2.528 ( 0.529 1.612 -0.550) 1.784 2.550 ( -1.738 0.918 0.015) 1.965 2.578 ( 1.057 0.837 0.113) 1.353 2.592 ( -0.108 0.663 1.298) 1.461 2.640 ( 2.581 0.428 -1.401) 2.968 2.675 ( 0.430 -0.160 0.304) 0.550 2.683 ( -0.598 -0.077 -1.411) 1.535 2.701 ( -1.581 0.638 0.098) 1.708 2.728 ( 0.686 3.330 0.298) 3.413 2.739 ( -0.516 3.396 0.016) 3.435 2.843 ( 0.473 -1.496 0.296) 1.597 2.852 ( -0.506 -1.242 -0.192) 1.354 2.923 ( 1.637 0.215 -0.712) 1.798 2.945 ( -0.371 -0.133 -0.411) 0.569 3.010 ( -0.305 0.140 2.021) 2.049 3.021 ( -1.584 -1.045 2.013) 2.766 3.210 ( 0.740 0.336 -0.827) 1.160 3.224 ( -0.452 -0.154 -1.090) 1.190 3.261 ( 0.673 -0.524 0.922) 1.256 3.279 ( -1.305 -0.622 0.160) 1.455 3.358 ( 1.877 -1.526 0.521) 2.475 3.377 ( -0.127 -1.561 -0.520) 1.650 3.474 ( -0.059 -6.558 2.894) 7.168 3.480 ( -0.613 -5.920 2.212) 6.350 3.634 ( 0.931 -1.802 2.446) 3.177 3.652 ( -0.998 -1.015 2.389) 2.781 3.706 ( 0.481 -2.929 1.149) 3.183 3.714 ( -0.379 -2.806 0.412) 2.861 3.742 ( 0.269 1.166 2.291) 2.584 3.748 ( -0.381 0.965 2.218) 2.448 3.809 ( 0.552 -0.542 -2.081) 2.220 3.819 ( -0.567 -0.996 -1.977) 2.285 4.504 ( 0.505 -1.859 1.334) 2.343 4.513 ( -0.481 -1.929 1.401) 2.432 4.557 ( 0.675 -2.684 -1.173) 3.006 4.569 ( -0.697 -2.967 -1.165) 3.262 6.024 ( 0.107 -0.594 0.355) 0.701 6.025 ( 0.038 0.345 0.337) 0.484 6.035 ( 0.000 -0.663 0.196) 0.692 6.037 ( -0.199 -1.286 0.142) 1.309 6.057 ( 0.512 0.844 0.947) 1.368 6.067 ( -0.565 0.745 0.947) 1.331 6.106 ( 0.598 2.434 -0.863) 2.651 6.117 ( -0.530 2.846 -0.861) 3.021 6.214 ( 0.341 -1.767 1.219) 2.173 6.219 ( -0.147 -0.866 0.720) 1.135 6.253 ( 0.054 0.003 0.255) 0.261 6.258 ( -0.574 1.565 -0.143) 1.673 6.300 ( 0.933 2.095 -1.775) 2.900 6.308 ( -0.255 2.436 -2.464) 3.474 6.310 ( 0.570 1.689 -0.928) 2.010 6.329 ( -1.105 2.347 -1.751) 3.129 7.277 ( 0.238 -1.104 -0.012) 1.129 7.282 ( -0.377 -1.181 -0.199) 1.256 7.297 ( 0.361 -1.410 -0.423) 1.516 7.301 ( -0.214 -1.498 -0.580) 1.621 ======================= Grid point 48 (21/32) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 40 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( 0.000 7.470 -0.801) 7.513 0.533 ( 0.000 2.646 -3.129) 4.098 0.624 ( 0.000 5.011 4.539) 6.761 0.640 ( 0.000 -1.492 -1.496) 2.113 0.696 ( 0.000 0.048 -3.013) 3.013 0.761 ( 0.000 6.325 -1.052) 6.412 0.789 ( 0.000 0.788 1.665) 1.842 0.789 ( 0.000 -0.711 3.389) 3.463 0.831 ( 0.000 3.347 -1.877) 3.838 0.876 ( 0.000 4.345 -3.265) 5.435 0.923 ( 0.000 3.646 2.769) 4.578 0.929 ( 0.000 -2.470 2.523) 3.530 0.937 ( 0.000 -2.129 1.389) 2.542 0.997 ( 0.000 -0.764 2.388) 2.507 1.000 ( 0.000 0.102 3.875) 3.876 1.047 ( 0.000 6.080 0.509) 6.101 1.068 ( 0.000 2.150 -2.281) 3.135 1.099 ( 0.000 1.184 -1.107) 1.621 1.149 ( 0.000 1.882 3.045) 3.580 1.188 ( 0.000 3.239 -3.900) 5.070 1.226 ( 0.000 0.807 -2.634) 2.755 1.233 ( 0.000 0.718 -0.649) 0.968 1.252 ( 0.000 0.140 -1.048) 1.057 1.266 ( 0.000 0.784 -4.970) 5.031 1.268 ( 0.000 1.389 -2.373) 2.750 1.289 ( 0.000 -0.471 -6.411) 6.428 1.315 ( 0.000 1.164 -4.207) 4.365 1.347 ( 0.000 -1.373 -3.944) 4.176 1.417 ( 0.000 1.135 -0.062) 1.137 1.453 ( 0.000 -0.098 -0.067) 0.119 1.470 ( 0.000 -0.499 -0.240) 0.553 1.480 ( 0.000 0.262 -1.433) 1.456 1.542 ( 0.000 1.019 1.837) 2.101 1.573 ( 0.000 -1.219 -0.809) 1.463 1.648 ( 0.000 -3.218 -5.195) 6.111 1.691 ( 0.000 -3.883 -4.284) 5.782 1.799 ( 0.000 -0.103 -0.103) 0.145 1.834 ( 0.000 1.003 1.358) 1.688 1.838 ( 0.000 0.852 1.186) 1.460 1.845 ( 0.000 0.803 1.266) 1.499 2.040 ( 0.000 0.441 1.362) 1.432 2.042 ( 0.000 1.176 -0.878) 1.468 2.048 ( 0.000 5.439 1.763) 5.718 2.081 ( 0.000 1.672 0.348) 1.708 2.084 ( 0.000 2.315 2.473) 3.387 2.114 ( 0.000 2.262 3.624) 4.272 2.118 ( 0.000 0.432 1.151) 1.230 2.133 ( 0.000 3.689 3.413) 5.026 2.156 ( 0.000 0.934 0.711) 1.174 2.163 ( 0.000 -0.185 1.425) 1.437 2.171 ( 0.000 0.930 0.887) 1.285 2.179 ( 0.000 0.669 0.883) 1.108 2.204 ( 0.000 -0.316 -0.499) 0.590 2.221 ( 0.000 0.561 1.168) 1.296 2.233 ( 0.000 0.469 -1.882) 1.940 2.268 ( 0.000 -0.380 0.075) 0.387 2.268 ( 0.000 2.035 0.839) 2.201 2.362 ( 0.000 2.727 -2.277) 3.553 2.401 ( 0.000 2.580 0.484) 2.625 2.414 ( 0.000 -0.500 1.167) 1.270 2.424 ( 0.000 -3.101 1.190) 3.322 2.456 ( 0.000 -3.062 0.591) 3.119 2.482 ( 0.000 -0.248 -1.279) 1.303 2.511 ( 0.000 1.852 1.630) 2.467 2.562 ( 0.000 0.813 -0.482) 0.945 2.566 ( 0.000 0.870 2.831) 2.961 2.578 ( 0.000 -0.916 -0.351) 0.981 2.613 ( 0.000 0.862 -1.573) 1.794 2.615 ( 0.000 0.323 -2.080) 2.105 2.650 ( 0.000 -0.207 -1.356) 1.372 2.702 ( 0.000 0.224 0.130) 0.259 2.708 ( 0.000 -1.446 0.918) 1.713 2.794 ( 0.000 0.806 0.298) 0.860 2.798 ( 0.000 2.815 -0.669) 2.893 2.816 ( 0.000 0.646 0.397) 0.758 2.849 ( 0.000 0.786 -1.624) 1.804 2.918 ( 0.000 0.534 -0.415) 0.676 2.941 ( 0.000 -0.317 -0.227) 0.390 2.996 ( 0.000 -2.319 1.548) 2.789 3.005 ( 0.000 -1.319 0.211) 1.335 3.221 ( 0.000 0.756 0.384) 0.848 3.229 ( 0.000 1.799 -1.264) 2.199 3.261 ( 0.000 0.521 1.396) 1.490 3.283 ( 0.000 -0.551 0.105) 0.561 3.303 ( 0.000 -1.761 0.977) 2.014 3.334 ( 0.000 -2.279 -0.619) 2.362 3.357 ( 0.000 -4.376 1.746) 4.712 3.379 ( 0.000 -4.559 0.417) 4.578 3.601 ( 0.000 -0.330 1.867) 1.896 3.647 ( 0.000 -1.665 0.897) 1.891 3.651 ( 0.000 -0.790 2.304) 2.435 3.659 ( 0.000 -2.580 1.853) 3.177 3.755 ( 0.000 0.716 -0.089) 0.722 3.779 ( 0.000 1.275 -0.161) 1.285 3.794 ( 0.000 -0.783 -2.044) 2.188 3.809 ( 0.000 -0.512 -2.331) 2.387 4.467 ( 0.000 -0.980 1.068) 1.450 4.484 ( 0.000 -0.973 0.932) 1.347 4.499 ( 0.000 -2.276 -0.576) 2.348 4.519 ( 0.000 -2.402 -0.751) 2.517 5.990 ( 0.000 -1.280 0.425) 1.348 6.001 ( 0.000 -1.669 0.107) 1.672 6.003 ( 0.000 -1.631 0.145) 1.637 6.004 ( 0.000 -1.633 -0.134) 1.638 6.100 ( 0.000 2.043 0.939) 2.248 6.123 ( 0.000 2.543 1.292) 2.853 6.136 ( 0.000 0.893 -0.721) 1.148 6.168 ( 0.000 0.622 -0.826) 1.034 6.174 ( 0.000 -1.202 0.930) 1.520 6.185 ( 0.000 -1.274 0.580) 1.400 6.219 ( 0.000 -1.185 0.730) 1.392 6.227 ( 0.000 -2.470 0.301) 2.488 6.343 ( 0.000 1.547 -0.731) 1.711 6.344 ( 0.000 1.668 -1.281) 2.103 6.380 ( 0.000 1.541 -1.758) 2.338 6.381 ( 0.000 1.928 -3.073) 3.628 7.253 ( 0.000 -0.900 -0.042) 0.901 7.261 ( 0.000 -1.206 -0.441) 1.284 7.262 ( 0.000 -1.292 -0.118) 1.297 7.269 ( 0.000 -1.641 -0.441) 1.700 ======================= Grid point 49 (22/32) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( 0.464 6.924 -3.417) 7.735 0.527 ( -1.712 4.719 -4.554) 6.778 0.628 ( 0.407 3.110 4.687) 5.640 0.633 ( -0.460 1.596 1.250) 2.079 0.709 ( 1.675 -0.011 -2.692) 3.170 0.747 ( -2.394 1.023 1.165) 2.852 0.801 ( 3.854 4.907 -0.025) 6.240 0.838 ( 3.053 -1.175 1.600) 3.642 0.854 ( 1.091 1.646 -1.166) 2.293 0.870 ( -1.506 4.230 0.936) 4.587 0.905 ( -1.029 -1.027 2.132) 2.581 0.921 ( -1.447 0.262 2.721) 3.093 0.938 ( 0.476 1.519 0.300) 1.620 0.964 ( -1.860 2.513 1.111) 3.318 0.998 ( -0.331 -1.588 1.864) 2.471 1.015 ( -2.205 -0.058 1.854) 2.882 1.076 ( 1.228 3.854 -2.067) 4.543 1.098 ( -1.319 2.462 -0.962) 2.954 1.163 ( 1.703 1.580 0.177) 2.330 1.192 ( -0.439 2.559 -3.938) 4.717 1.212 ( -1.587 0.402 -0.862) 1.851 1.219 ( -1.116 0.757 -2.891) 3.190 1.268 ( 2.197 2.458 -1.067) 3.465 1.276 ( 1.764 1.232 -0.915) 2.338 1.295 ( 1.714 0.811 -4.627) 5.000 1.309 ( 1.210 0.600 -4.421) 4.623 1.324 ( 0.719 -0.171 -3.503) 3.580 1.340 ( -0.773 -0.818 -4.222) 4.369 1.397 ( -1.564 1.412 -1.248) 2.449 1.414 ( -3.315 1.099 -1.871) 3.962 1.477 ( 1.256 -1.370 0.854) 2.045 1.492 ( -0.167 -1.110 -0.154) 1.133 1.549 ( 0.920 0.793 1.006) 1.577 1.566 ( -0.788 -0.363 -0.400) 0.956 1.660 ( 1.174 -3.344 -4.732) 5.913 1.681 ( -1.109 -3.632 -4.317) 5.750 1.809 ( 1.014 0.230 0.149) 1.050 1.827 ( -0.978 0.786 0.648) 1.412 1.842 ( 0.603 0.749 1.439) 1.731 1.847 ( -0.012 0.881 0.878) 1.244 2.045 ( 0.726 1.582 -0.544) 1.824 2.049 ( 0.893 2.353 2.444) 3.509 2.059 ( 0.889 3.068 1.686) 3.612 2.066 ( -1.163 1.334 1.368) 2.237 2.078 ( -1.047 3.143 1.845) 3.792 2.091 ( -1.153 0.151 1.729) 2.084 2.111 ( -0.878 0.784 1.577) 1.968 2.116 ( -2.107 0.618 -0.658) 2.292 2.145 ( 0.637 2.925 1.974) 3.586 2.152 ( 0.043 1.503 0.550) 1.601 2.186 ( 0.240 0.886 1.713) 1.943 2.190 ( -0.278 2.184 2.598) 3.405 2.217 ( 1.433 0.573 0.489) 1.619 2.241 ( -0.062 2.022 1.859) 2.747 2.247 ( 2.278 -0.320 -1.076) 2.540 2.277 ( 0.182 -0.099 -0.891) 0.915 2.288 ( 2.711 -0.633 0.385) 2.811 2.342 ( -2.356 2.093 -0.787) 3.248 2.391 ( -0.256 -1.914 -0.150) 1.937 2.413 ( -0.045 1.156 -0.603) 1.304 2.426 ( -0.491 -1.908 1.330) 2.377 2.433 ( -1.380 1.275 -0.018) 1.879 2.491 ( 1.301 -2.094 -0.151) 2.470 2.523 ( -2.576 -1.059 0.335) 2.805 2.534 ( 1.762 1.877 1.010) 2.765 2.560 ( -0.934 1.999 1.094) 2.463 2.589 ( 0.373 0.126 -0.244) 0.463 2.603 ( -0.820 0.474 -0.014) 0.947 2.639 ( 2.360 -0.444 -1.388) 2.774 2.671 ( 1.089 -0.423 -0.705) 1.364 2.683 ( -1.010 -0.426 -0.011) 1.096 2.704 ( -0.953 -0.548 -0.276) 1.133 2.790 ( 0.270 1.988 0.477) 2.062 2.800 ( -0.594 2.404 0.232) 2.488 2.825 ( 1.176 0.390 -0.951) 1.562 2.843 ( -0.772 0.675 -1.535) 1.846 2.927 ( 1.024 0.228 -0.000) 1.049 2.943 ( -0.330 0.017 -0.191) 0.382 2.990 ( -0.184 -2.097 1.114) 2.382 2.998 ( -0.749 -1.511 0.322) 1.717 3.226 ( 0.641 1.156 0.193) 1.336 3.235 ( 0.004 1.387 -0.660) 1.536 3.260 ( 0.245 0.509 0.768) 0.953 3.272 ( -0.948 0.120 0.088) 0.960 3.316 ( 1.287 -2.573 1.041) 3.060 3.336 ( -0.631 -2.506 -0.027) 2.585 3.358 ( 0.637 -4.366 1.269) 4.591 3.372 ( -0.739 -4.394 0.531) 4.487 3.608 ( 0.781 -0.447 1.795) 2.008 3.627 ( -1.364 -0.789 1.511) 2.183 3.658 ( 0.298 -2.081 2.225) 3.061 3.661 ( 0.007 -2.136 1.592) 2.664 3.761 ( 0.641 0.930 -0.177) 1.143 3.773 ( -0.624 1.188 -0.232) 1.362 3.799 ( 0.428 -0.688 -2.096) 2.247 3.806 ( -0.364 -0.554 -2.254) 2.349 4.471 ( 0.483 -0.979 1.027) 1.499 4.480 ( -0.448 -0.975 0.960) 1.440 4.504 ( 0.565 -2.304 -0.621) 2.452 4.514 ( -0.537 -2.367 -0.709) 2.528 5.992 ( 0.232 -1.338 0.398) 1.416 5.997 ( -0.306 -1.495 0.301) 1.555 6.004 ( 0.072 -1.689 -0.086) 1.693 6.005 ( 0.013 -1.680 -0.065) 1.681 6.104 ( 0.503 2.082 0.995) 2.362 6.115 ( -0.679 2.214 1.070) 2.551 6.147 ( 0.870 0.947 -0.594) 1.416 6.161 ( -0.720 0.515 -0.651) 1.099 6.179 ( 0.354 -0.715 0.818) 1.143 6.183 ( -0.156 -1.082 0.760) 1.331 6.220 ( 0.157 -1.665 0.523) 1.752 6.224 ( -0.254 -2.312 0.320) 2.348 6.351 ( 0.868 1.617 -1.086) 2.133 6.353 ( 0.978 1.727 -1.664) 2.590 6.370 ( -0.994 1.648 -1.750) 2.601 6.373 ( -0.950 1.722 -2.345) 3.060 7.254 ( 0.147 -0.945 -0.085) 0.960 7.257 ( -0.231 -1.068 -0.197) 1.110 7.265 ( 0.191 -1.442 -0.343) 1.494 7.268 ( -0.106 -1.586 -0.418) 1.644 ======================= Grid point 51 (23/32) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.589 ( 0.000 -2.139 -2.816) 3.536 0.589 ( 0.000 2.139 -2.816) 3.536 0.643 ( 0.000 -4.205 -3.477) 5.456 0.643 ( 0.000 4.205 -3.477) 5.456 0.733 ( 0.000 -4.557 1.414) 4.771 0.733 ( 0.000 4.557 1.414) 4.771 0.816 ( 0.000 -1.183 1.363) 1.805 0.816 ( 0.000 1.183 1.363) 1.805 0.870 ( 0.000 -2.112 3.351) 3.961 0.870 ( 0.000 2.112 3.351) 3.961 0.903 ( 0.000 -1.741 0.168) 1.749 0.903 ( 0.000 1.741 0.168) 1.749 0.991 ( 0.000 -0.588 0.823) 1.011 0.991 ( 0.000 0.588 0.823) 1.011 1.043 ( 0.000 -3.218 -0.262) 3.228 1.043 ( 0.000 3.218 -0.262) 3.228 1.135 ( 0.000 -1.057 0.123) 1.064 1.135 ( 0.000 1.057 0.123) 1.064 1.206 ( 0.000 -3.059 -0.691) 3.136 1.206 ( 0.000 3.059 -0.691) 3.136 1.229 ( 0.000 -0.559 -2.419) 2.483 1.229 ( 0.000 0.559 -2.419) 2.483 1.252 ( 0.000 -1.319 -3.582) 3.817 1.252 ( 0.000 1.319 -3.582) 3.817 1.282 ( 0.000 -1.091 -4.095) 4.238 1.282 ( 0.000 1.091 -4.095) 4.238 1.342 ( 0.000 -0.125 -6.167) 6.168 1.342 ( 0.000 0.125 -6.167) 6.168 1.434 ( 0.000 -0.883 0.584) 1.058 1.434 ( 0.000 0.883 0.584) 1.058 1.469 ( 0.000 -0.925 -0.433) 1.021 1.469 ( 0.000 0.925 -0.433) 1.021 1.580 ( 0.000 -2.782 -3.811) 4.718 1.580 ( 0.000 2.782 -3.811) 4.718 1.600 ( 0.000 -4.157 -3.799) 5.632 1.600 ( 0.000 4.157 -3.799) 5.632 1.820 ( 0.000 -1.617 2.626) 3.084 1.820 ( 0.000 1.617 2.626) 3.084 1.856 ( 0.000 -0.330 1.558) 1.592 1.856 ( 0.000 0.330 1.558) 1.592 2.048 ( 0.000 -0.141 0.166) 0.218 2.048 ( 0.000 0.141 0.166) 0.218 2.098 ( 0.000 -0.689 2.980) 3.059 2.098 ( 0.000 0.689 2.980) 3.059 2.122 ( 0.000 -2.103 -0.981) 2.320 2.122 ( 0.000 2.103 -0.981) 2.320 2.145 ( 0.000 -0.668 0.125) 0.679 2.145 ( 0.000 0.668 0.125) 0.679 2.164 ( 0.000 -0.578 1.146) 1.283 2.164 ( 0.000 0.578 1.146) 1.283 2.204 ( 0.000 -1.827 2.890) 3.419 2.204 ( 0.000 1.827 2.890) 3.419 2.216 ( 0.000 -2.676 2.162) 3.441 2.216 ( 0.000 2.676 2.162) 3.441 2.276 ( 0.000 -2.695 3.049) 4.069 2.276 ( 0.000 2.695 3.049) 4.069 2.331 ( 0.000 -3.373 3.262) 4.693 2.331 ( 0.000 3.373 3.262) 4.693 2.362 ( 0.000 -0.247 1.556) 1.575 2.362 ( 0.000 0.247 1.556) 1.575 2.435 ( 0.000 -0.154 -0.853) 0.867 2.435 ( 0.000 0.154 -0.853) 0.867 2.529 ( 0.000 -2.861 -3.581) 4.584 2.529 ( 0.000 2.861 -3.581) 4.584 2.542 ( 0.000 -0.982 2.431) 2.622 2.542 ( 0.000 0.982 2.431) 2.622 2.609 ( 0.000 -1.611 -0.479) 1.681 2.609 ( 0.000 1.611 -0.479) 1.681 2.634 ( 0.000 -1.155 -1.278) 1.723 2.634 ( 0.000 1.155 -1.278) 1.723 2.692 ( 0.000 -0.447 0.050) 0.450 2.692 ( 0.000 0.447 0.050) 0.450 2.822 ( 0.000 -1.060 -0.720) 1.281 2.822 ( 0.000 1.060 -0.720) 1.281 2.839 ( 0.000 -1.291 0.098) 1.294 2.839 ( 0.000 1.291 0.098) 1.294 2.936 ( 0.000 -0.397 -0.678) 0.786 2.936 ( 0.000 0.397 -0.678) 0.786 2.974 ( 0.000 -0.921 0.755) 1.191 2.974 ( 0.000 0.921 0.755) 1.191 3.246 ( 0.000 -1.270 0.706) 1.453 3.246 ( 0.000 1.270 0.706) 1.453 3.279 ( 0.000 -0.129 1.491) 1.497 3.279 ( 0.000 0.129 1.491) 1.497 3.285 ( 0.000 -2.216 -0.275) 2.233 3.285 ( 0.000 2.216 -0.275) 2.233 3.319 ( 0.000 -0.970 -0.921) 1.338 3.319 ( 0.000 0.970 -0.921) 1.338 3.615 ( 0.000 -1.546 1.868) 2.424 3.615 ( 0.000 1.546 1.868) 2.424 3.637 ( 0.000 -0.345 1.089) 1.142 3.637 ( 0.000 0.345 1.089) 1.142 3.774 ( 0.000 -1.109 -1.472) 1.843 3.774 ( 0.000 1.109 -1.472) 1.843 3.798 ( 0.000 -0.705 -1.793) 1.926 3.798 ( 0.000 0.705 -1.793) 1.926 4.466 ( 0.000 -0.886 0.404) 0.974 4.466 ( 0.000 0.886 0.404) 0.974 4.484 ( 0.000 -0.974 0.158) 0.986 4.484 ( 0.000 0.974 0.158) 0.986 5.981 ( 0.000 -0.376 0.106) 0.390 5.981 ( 0.000 0.376 0.106) 0.390 5.984 ( 0.000 -0.015 0.145) 0.145 5.984 ( 0.000 0.015 0.145) 0.145 6.128 ( 0.000 -1.144 0.110) 1.149 6.128 ( 0.000 1.144 0.110) 1.149 6.149 ( 0.000 -0.741 -0.015) 0.741 6.149 ( 0.000 0.741 -0.015) 0.741 6.178 ( 0.000 -0.927 0.720) 1.174 6.178 ( 0.000 0.927 0.720) 1.174 6.209 ( 0.000 -0.183 0.642) 0.668 6.209 ( 0.000 0.183 0.642) 0.668 6.358 ( 0.000 -0.044 -0.750) 0.752 6.358 ( 0.000 0.044 -0.750) 0.751 6.397 ( 0.000 -0.130 -1.958) 1.963 6.397 ( 0.000 0.130 -1.958) 1.963 7.246 ( 0.000 -0.362 -0.230) 0.429 7.246 ( 0.000 0.362 -0.230) 0.429 7.248 ( 0.000 -0.019 -0.252) 0.252 7.248 ( 0.000 0.019 -0.252) 0.252 ======================= Grid point 53 (24/32) ======================= q-point: ( 0.33 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( 1.627 -3.056 -2.554) 4.303 0.604 ( 1.627 3.056 -2.554) 4.303 0.633 ( -1.353 -4.192 -2.965) 5.310 0.633 ( -1.353 4.192 -2.965) 5.310 0.747 ( 1.898 -3.986 0.836) 4.493 0.747 ( 1.898 3.986 0.836) 4.493 0.790 ( -2.639 -2.280 0.636) 3.545 0.790 ( -2.639 2.280 0.636) 3.545 0.890 ( 1.836 -0.843 2.770) 3.428 0.890 ( 1.836 0.843 2.770) 3.428 0.910 ( 0.174 -0.860 2.326) 2.486 0.910 ( 0.174 0.860 2.326) 2.486 0.984 ( 0.194 -0.500 -0.050) 0.539 0.984 ( 0.194 0.500 -0.050) 0.539 1.017 ( -2.666 -1.463 -0.100) 3.043 1.017 ( -2.666 1.463 -0.100) 3.043 1.143 ( 1.053 -2.165 -0.878) 2.563 1.143 ( 1.053 2.165 -0.878) 2.563 1.173 ( -2.483 -3.121 -1.469) 4.250 1.173 ( -2.483 3.121 -1.469) 4.250 1.247 ( 1.651 -0.343 -2.061) 2.663 1.247 ( 1.651 0.343 -2.061) 2.663 1.263 ( 0.149 -0.139 -2.395) 2.403 1.263 ( 0.149 0.139 -2.395) 2.403 1.309 ( 2.332 -0.675 -4.548) 5.155 1.309 ( 2.332 0.675 -4.548) 5.155 1.337 ( -0.810 -0.386 -5.474) 5.547 1.337 ( -0.810 0.386 -5.474) 5.547 1.435 ( 0.320 -2.368 -0.036) 2.390 1.435 ( 0.320 2.368 -0.036) 2.390 1.452 ( -1.521 -2.449 -0.613) 2.947 1.452 ( -1.521 2.449 -0.613) 2.947 1.589 ( 0.698 -3.035 -3.338) 4.565 1.589 ( 0.698 3.035 -3.338) 4.565 1.598 ( -0.328 -3.739 -3.444) 5.094 1.598 ( -0.328 3.739 -3.444) 5.094 1.831 ( 1.126 -1.399 2.249) 2.878 1.831 ( 1.126 1.399 2.249) 2.878 1.849 ( -0.855 -0.889 1.713) 2.111 1.849 ( -0.855 0.889 1.713) 2.111 2.055 ( 1.007 -0.397 0.104) 1.087 2.055 ( 1.007 0.397 0.104) 1.088 2.082 ( -1.875 -1.008 0.945) 2.329 2.082 ( -1.875 1.008 0.945) 2.329 2.113 ( -0.178 -0.855 0.196) 0.895 2.113 ( -0.178 0.855 0.196) 0.895 2.121 ( -1.067 -0.317 1.454) 1.831 2.121 ( -1.067 0.317 1.454) 1.831 2.192 ( 1.261 -1.013 1.543) 2.235 2.192 ( 1.261 1.013 1.543) 2.235 2.202 ( -0.153 -1.192 3.073) 3.300 2.202 ( -0.153 1.192 3.073) 3.300 2.247 ( 2.776 -2.010 1.590) 3.778 2.247 ( 2.776 2.010 1.590) 3.778 2.283 ( -0.268 -1.798 1.566) 2.399 2.283 ( -0.268 1.798 1.566) 2.399 2.319 ( -0.137 -4.713 3.704) 5.996 2.319 ( -0.137 4.713 3.704) 5.996 2.345 ( -1.853 -2.913 1.963) 3.971 2.345 ( -1.853 2.913 1.963) 3.971 2.451 ( 1.719 -1.162 -0.819) 2.231 2.451 ( 1.719 1.162 -0.819) 2.231 2.489 ( -2.719 -2.003 -0.818) 3.475 2.489 ( -2.719 2.003 -0.818) 3.475 2.569 ( 1.835 -1.917 -0.603) 2.721 2.569 ( 1.835 1.917 -0.603) 2.721 2.599 ( -1.490 -1.293 -0.757) 2.113 2.599 ( -1.490 1.293 -0.757) 2.113 2.651 ( 1.911 -1.671 -0.512) 2.589 2.651 ( 1.911 1.671 -0.512) 2.589 2.681 ( -1.329 -1.258 -0.057) 1.831 2.681 ( -1.329 1.258 -0.057) 1.831 2.829 ( 0.645 -1.398 -0.562) 1.639 2.829 ( 0.645 1.398 -0.562) 1.639 2.837 ( -0.263 -1.444 -0.098) 1.471 2.837 ( -0.263 1.444 -0.098) 1.471 2.943 ( 0.880 -1.065 -0.349) 1.425 2.943 ( 0.880 1.065 -0.349) 1.425 2.962 ( -1.179 -1.170 0.353) 1.698 2.962 ( -1.179 1.170 0.353) 1.698 3.256 ( 0.944 -1.282 0.978) 1.868 3.256 ( 0.944 1.282 0.978) 1.868 3.271 ( -0.725 -0.362 1.209) 1.456 3.271 ( -0.725 0.362 1.209) 1.456 3.295 ( 0.849 -2.154 -0.301) 2.335 3.295 ( 0.849 2.154 -0.301) 2.335 3.311 ( -0.877 -1.459 -0.776) 1.871 3.311 ( -0.877 1.459 -0.776) 1.871 3.619 ( 0.530 -1.436 1.707) 2.293 3.619 ( 0.530 1.436 1.707) 2.293 3.630 ( -0.686 -0.998 1.326) 1.796 3.630 ( -0.686 0.998 1.326) 1.796 3.781 ( 0.701 -1.010 -1.589) 2.010 3.781 ( 0.701 1.010 -1.589) 2.010 3.793 ( -0.596 -0.807 -1.743) 2.011 3.793 ( -0.596 0.807 -1.743) 2.011 4.471 ( 0.508 -0.907 0.337) 1.093 4.471 ( 0.508 0.907 0.337) 1.093 4.480 ( -0.476 -0.951 0.215) 1.085 4.480 ( -0.476 0.951 0.215) 1.085 5.982 ( 0.104 -0.328 0.118) 0.364 5.982 ( 0.104 0.328 0.118) 0.364 5.984 ( -0.096 -0.192 0.138) 0.255 5.984 ( -0.096 0.192 0.138) 0.255 6.132 ( 0.476 -1.097 0.138) 1.203 6.132 ( 0.476 1.097 0.138) 1.203 6.142 ( -0.626 -0.925 0.115) 1.123 6.142 ( -0.626 0.925 0.115) 1.123 6.187 ( 0.910 -0.633 0.615) 1.267 6.187 ( 0.910 0.633 0.615) 1.267 6.202 ( -0.721 -0.328 0.618) 1.005 6.202 ( -0.721 0.328 0.618) 1.005 6.368 ( 1.015 -0.117 -1.071) 1.480 6.368 ( 1.015 0.117 -1.071) 1.480 6.387 ( -1.055 -0.148 -1.674) 1.984 6.387 ( -1.055 0.148 -1.674) 1.984 7.247 ( 0.036 -0.313 -0.236) 0.393 7.247 ( 0.036 0.313 -0.236) 0.393 7.247 ( -0.036 -0.180 -0.246) 0.307 7.247 ( -0.036 0.180 -0.246) 0.307 ======================= Grid point 63 (25/32) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.349 ( 0.000 0.000 -0.301) 0.301 0.349 ( 0.000 0.000 0.301) 0.301 0.383 ( 0.000 0.000 -9.127) 9.127 0.383 ( 0.000 0.000 9.127) 9.127 0.516 ( 0.000 0.000 -1.415) 1.415 0.516 ( 0.000 0.000 1.415) 1.415 0.782 ( 0.000 0.000 -4.890) 4.890 0.782 ( 0.000 0.000 4.890) 4.890 0.875 ( 0.000 0.000 -2.387) 2.387 0.875 ( 0.000 0.000 2.387) 2.387 0.911 ( 0.000 0.000 -2.922) 2.922 0.911 ( 0.000 0.000 2.922) 2.922 1.017 ( 0.000 0.000 -0.371) 0.371 1.017 ( 0.000 0.000 0.371) 0.371 1.076 ( 0.000 0.000 -0.562) 0.562 1.076 ( 0.000 0.000 0.562) 0.562 1.085 ( 0.000 0.000 -1.959) 1.959 1.085 ( 0.000 0.000 1.959) 1.959 1.121 ( 0.000 0.000 -3.226) 3.226 1.121 ( 0.000 0.000 3.227) 3.227 1.143 ( 0.000 0.000 -0.251) 0.251 1.143 ( 0.000 0.000 0.251) 0.251 1.207 ( 0.000 0.000 -0.003) 0.003 1.207 ( 0.000 0.000 0.003) 0.003 1.213 ( 0.000 0.000 -1.906) 1.906 1.213 ( 0.000 0.000 1.906) 1.906 1.345 ( 0.000 0.000 -1.131) 1.131 1.345 ( 0.000 0.000 1.131) 1.131 1.398 ( 0.000 0.000 -0.652) 0.652 1.398 ( 0.000 0.000 0.652) 0.652 1.469 ( 0.000 0.000 -2.791) 2.791 1.469 ( 0.000 0.000 2.791) 2.791 1.578 ( 0.000 0.000 -5.775) 5.775 1.578 ( 0.000 0.000 5.775) 5.775 1.666 ( 0.000 0.000 -5.011) 5.011 1.666 ( 0.000 0.000 5.011) 5.011 1.781 ( 0.000 0.000 -0.181) 0.181 1.781 ( 0.000 0.000 0.181) 0.181 1.828 ( 0.000 0.000 -1.549) 1.549 1.828 ( 0.000 0.000 1.549) 1.549 1.936 ( 0.000 0.000 -2.702) 2.702 1.936 ( 0.000 0.000 2.702) 2.702 1.999 ( 0.000 0.000 -2.137) 2.137 1.999 ( 0.000 0.000 2.137) 2.137 2.042 ( 0.000 0.000 -0.906) 0.906 2.042 ( 0.000 0.000 0.906) 0.906 2.094 ( 0.000 0.000 -6.112) 6.112 2.094 ( 0.000 0.000 6.112) 6.112 2.101 ( 0.000 0.000 -0.031) 0.031 2.101 ( 0.000 0.000 0.031) 0.031 2.182 ( 0.000 0.000 -2.121) 2.121 2.182 ( 0.000 0.000 2.121) 2.121 2.229 ( 0.000 0.000 -1.856) 1.856 2.229 ( 0.000 0.000 1.856) 1.856 2.255 ( 0.000 0.000 -0.503) 0.503 2.255 ( 0.000 0.000 0.503) 0.503 2.266 ( 0.000 0.000 -1.599) 1.599 2.266 ( 0.000 0.000 1.599) 1.599 2.380 ( 0.000 0.000 -3.523) 3.523 2.380 ( 0.000 0.000 3.523) 3.523 2.452 ( 0.000 0.000 -0.185) 0.185 2.452 ( 0.000 0.000 0.185) 0.185 2.468 ( 0.000 0.000 -0.877) 0.877 2.468 ( 0.000 0.000 0.877) 0.877 2.469 ( 0.000 0.000 -1.124) 1.124 2.469 ( 0.000 0.000 1.124) 1.124 2.589 ( 0.000 0.000 -0.871) 0.871 2.589 ( 0.000 0.000 0.871) 0.871 2.636 ( 0.000 0.000 -2.668) 2.668 2.636 ( 0.000 0.000 2.668) 2.668 2.696 ( 0.000 0.000 -0.089) 0.089 2.696 ( 0.000 0.000 0.089) 0.089 2.715 ( 0.000 0.000 -0.666) 0.666 2.715 ( 0.000 0.000 0.666) 0.666 2.866 ( 0.000 0.000 -0.379) 0.379 2.866 ( 0.000 0.000 0.379) 0.379 2.906 ( 0.000 0.000 -2.194) 2.194 2.906 ( 0.000 0.000 2.194) 2.194 3.065 ( 0.000 0.000 -2.048) 2.048 3.065 ( 0.000 0.000 2.048) 2.048 3.205 ( 0.000 0.000 -1.233) 1.233 3.205 ( 0.000 0.000 1.233) 1.233 3.281 ( 0.000 0.000 -1.171) 1.171 3.281 ( 0.000 0.000 1.171) 1.171 3.374 ( 0.000 0.000 -1.095) 1.095 3.374 ( 0.000 0.000 1.095) 1.095 3.583 ( 0.000 0.000 -0.109) 0.109 3.583 ( 0.000 0.000 0.109) 0.109 3.705 ( 0.000 0.000 -2.704) 2.704 3.705 ( 0.000 0.000 2.704) 2.704 3.707 ( 0.000 0.000 -2.653) 2.653 3.707 ( 0.000 0.000 2.653) 2.653 3.778 ( 0.000 0.000 -3.231) 3.231 3.778 ( 0.000 0.000 3.231) 3.231 3.810 ( 0.000 0.000 -2.558) 2.558 3.810 ( 0.000 0.000 2.558) 2.558 4.551 ( 0.000 0.000 -1.782) 1.782 4.551 ( 0.000 0.000 1.782) 1.782 4.583 ( 0.000 0.000 -2.427) 2.427 4.583 ( 0.000 0.000 2.427) 2.427 6.006 ( 0.000 0.000 -0.767) 0.767 6.006 ( 0.000 0.000 0.767) 0.767 6.037 ( 0.000 0.000 -1.481) 1.481 6.037 ( 0.000 0.000 1.481) 1.481 6.068 ( 0.000 0.000 -0.063) 0.063 6.068 ( 0.000 0.000 0.063) 0.063 6.088 ( 0.000 0.000 -0.021) 0.021 6.088 ( 0.000 0.000 0.021) 0.021 6.200 ( 0.000 0.000 -1.817) 1.817 6.200 ( 0.000 0.000 1.817) 1.817 6.264 ( 0.000 0.000 -1.684) 1.684 6.264 ( 0.000 0.000 1.684) 1.684 6.268 ( 0.000 0.000 -2.385) 2.385 6.268 ( 0.000 0.000 2.385) 2.385 6.302 ( 0.000 0.000 -1.393) 1.393 6.302 ( 0.000 0.000 1.393) 1.393 7.292 ( 0.000 0.000 -0.421) 0.421 7.292 ( 0.000 0.000 0.421) 0.421 7.309 ( 0.000 0.000 -0.413) 0.413 7.309 ( 0.000 0.000 0.413) 0.413 ======================= Grid point 65 (26/32) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.309 ( -5.102 0.000 -4.741) 6.965 0.309 ( -5.102 0.000 4.741) 6.965 0.345 ( -0.270 0.000 -0.261) 0.376 0.345 ( -0.270 0.000 0.261) 0.376 0.527 ( 0.747 0.000 -0.748) 1.057 0.527 ( 0.747 0.000 0.748) 1.057 0.834 ( 2.554 0.000 -2.221) 3.385 0.834 ( 2.554 0.000 2.221) 3.385 0.865 ( -0.722 0.000 -1.190) 1.392 0.865 ( -0.722 0.000 1.190) 1.392 0.953 ( 5.372 0.000 -1.276) 5.522 0.953 ( 5.372 0.000 1.276) 5.522 1.011 ( -0.368 0.000 -0.339) 0.501 1.011 ( -0.368 0.000 0.339) 0.501 1.071 ( -2.000 0.000 -1.046) 2.257 1.071 ( -2.000 0.000 1.046) 2.257 1.083 ( 0.581 0.000 -0.559) 0.806 1.083 ( 0.581 0.000 0.559) 0.806 1.119 ( -0.424 0.000 -2.674) 2.708 1.119 ( -0.424 0.000 2.674) 2.708 1.149 ( 0.345 0.000 -0.184) 0.391 1.149 ( 0.345 0.000 0.184) 0.391 1.166 ( -3.580 0.000 -2.432) 4.328 1.166 ( -3.580 0.000 2.432) 4.328 1.204 ( -0.163 0.000 -0.025) 0.165 1.204 ( -0.163 0.000 0.025) 0.165 1.336 ( -0.433 0.000 -0.473) 0.641 1.336 ( -0.433 0.000 0.473) 0.641 1.396 ( -0.097 0.000 -0.341) 0.355 1.396 ( -0.097 0.000 0.341) 0.355 1.492 ( 1.458 0.000 -1.130) 1.844 1.492 ( 1.458 0.000 1.130) 1.844 1.579 ( 0.099 0.000 -2.970) 2.972 1.579 ( 0.099 0.000 2.970) 2.972 1.664 ( -0.132 0.000 -2.587) 2.590 1.664 ( -0.132 0.000 2.587) 2.590 1.778 ( -0.201 0.000 -0.184) 0.273 1.778 ( -0.201 0.000 0.184) 0.273 1.828 ( 0.031 0.000 -0.923) 0.923 1.828 ( 0.031 0.000 0.923) 0.923 1.942 ( 0.526 0.000 -1.633) 1.716 1.942 ( 0.526 0.000 1.633) 1.716 1.990 ( -0.658 0.000 -1.330) 1.484 1.990 ( -0.658 0.000 1.330) 1.484 2.052 ( 1.189 0.000 -1.581) 1.978 2.052 ( 1.189 0.000 1.581) 1.978 2.081 ( -1.647 0.000 -3.896) 4.230 2.081 ( -1.647 0.000 3.896) 4.230 2.102 ( 0.063 0.000 -0.054) 0.083 2.102 ( 0.063 0.000 0.054) 0.083 2.155 ( -1.056 0.000 -0.918) 1.399 2.155 ( -1.056 0.000 0.918) 1.399 2.217 ( -0.622 0.000 -1.421) 1.551 2.217 ( -0.622 0.000 1.421) 1.551 2.258 ( 0.213 0.000 -0.290) 0.360 2.258 ( 0.213 0.000 0.290) 0.360 2.324 ( 3.817 0.000 -1.910) 4.268 2.324 ( 3.817 0.000 1.910) 4.268 2.388 ( 0.404 0.000 -3.445) 3.469 2.388 ( 0.404 0.000 3.445) 3.469 2.444 ( -1.982 0.000 -1.747) 2.641 2.444 ( -1.982 0.000 1.747) 2.641 2.455 ( 0.327 0.000 -0.660) 0.736 2.455 ( 0.327 0.000 0.660) 0.736 2.463 ( -0.485 0.000 -0.915) 1.035 2.463 ( -0.485 0.000 0.915) 1.035 2.578 ( -0.785 0.000 -0.632) 1.008 2.578 ( -0.785 0.000 0.632) 1.008 2.659 ( 2.005 0.000 -1.650) 2.596 2.659 ( 2.005 0.000 1.650) 2.596 2.697 ( 0.057 0.000 -0.046) 0.073 2.697 ( 0.057 0.000 0.046) 0.073 2.703 ( -1.321 0.000 -0.750) 1.519 2.703 ( -1.321 0.000 0.750) 1.519 2.866 ( -0.008 0.000 -0.190) 0.190 2.866 ( -0.008 0.000 0.190) 0.190 2.916 ( 0.821 0.000 -1.257) 1.502 2.916 ( 0.821 0.000 1.257) 1.502 3.048 ( -1.283 0.000 -0.987) 1.619 3.048 ( -1.283 0.000 0.987) 1.619 3.210 ( 0.303 0.000 -0.754) 0.813 3.210 ( 0.303 0.000 0.754) 0.813 3.276 ( -0.287 0.000 -0.627) 0.689 3.276 ( -0.287 0.000 0.627) 0.689 3.385 ( 0.752 0.000 -0.548) 0.931 3.385 ( 0.752 0.000 0.548) 0.931 3.580 ( -0.161 0.000 -0.137) 0.212 3.580 ( -0.161 0.000 0.137) 0.212 3.705 ( 0.069 0.000 -2.673) 2.674 3.705 ( 0.069 0.000 2.673) 2.674 3.707 ( -0.069 0.000 -2.648) 2.648 3.707 ( -0.069 0.000 2.647) 2.648 3.783 ( 0.426 0.000 -2.346) 2.384 3.783 ( 0.426 0.000 2.346) 2.384 3.803 ( -0.578 0.000 -1.988) 2.070 3.803 ( -0.578 0.000 1.988) 2.070 4.558 ( 0.679 0.000 -1.711) 1.841 4.558 ( 0.679 0.000 1.711) 1.841 4.575 ( -0.737 0.000 -2.030) 2.160 4.575 ( -0.737 0.000 2.030) 2.160 6.011 ( 0.380 0.000 -0.652) 0.755 6.011 ( 0.380 0.000 0.652) 0.755 6.031 ( -0.493 0.000 -1.002) 1.117 6.031 ( -0.493 0.000 1.002) 1.117 6.068 ( 0.018 0.000 -0.031) 0.036 6.068 ( 0.018 0.000 0.031) 0.036 6.088 ( -0.014 0.000 -0.011) 0.018 6.088 ( -0.014 0.000 0.011) 0.018 6.204 ( 0.317 0.000 -1.027) 1.075 6.204 ( 0.317 0.000 1.027) 1.075 6.263 ( -0.083 0.000 -0.796) 0.800 6.263 ( -0.083 0.000 0.796) 0.800 6.266 ( -0.204 0.000 -1.307) 1.323 6.266 ( -0.204 0.000 1.307) 1.323 6.303 ( 0.071 0.000 -0.651) 0.655 6.303 ( 0.071 0.000 0.651) 0.655 7.292 ( 0.002 0.000 -0.211) 0.211 7.292 ( 0.002 0.000 0.211) 0.211 7.309 ( -0.001 0.000 -0.207) 0.207 7.309 ( -0.001 0.000 0.207) 0.207 ======================= Grid point 69 (27/32) ======================= q-point: ( 0.00 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.403 ( 0.000 2.937 -5.247) 6.013 0.403 ( 0.000 2.937 5.247) 6.013 0.528 ( 0.000 12.366 -0.661) 12.384 0.528 ( 0.000 12.366 0.661) 12.384 0.613 ( 0.000 5.839 -0.731) 5.885 0.613 ( 0.000 5.839 0.731) 5.885 0.768 ( 0.000 0.073 -2.981) 2.982 0.768 ( 0.000 0.073 2.981) 2.982 0.861 ( 0.000 -0.833 -4.259) 4.340 0.861 ( 0.000 -0.833 4.259) 4.340 0.876 ( 0.000 -0.353 -0.902) 0.969 0.876 ( 0.000 -0.353 0.902) 0.969 1.033 ( 0.000 -2.627 -0.745) 2.731 1.033 ( 0.000 -2.627 0.745) 2.731 1.071 ( 0.000 1.179 -2.277) 2.564 1.071 ( 0.000 1.179 2.277) 2.564 1.092 ( 0.000 0.092 -0.354) 0.366 1.092 ( 0.000 0.092 0.354) 0.366 1.110 ( 0.000 -0.225 -2.878) 2.887 1.110 ( 0.000 -0.226 2.878) 2.887 1.154 ( 0.000 1.540 -1.683) 2.281 1.154 ( 0.000 1.540 1.683) 2.281 1.209 ( 0.000 0.242 -1.067) 1.094 1.209 ( 0.000 0.242 1.067) 1.094 1.225 ( 0.000 1.029 -2.087) 2.327 1.225 ( 0.000 1.029 2.087) 2.327 1.332 ( 0.000 -1.094 -0.175) 1.108 1.332 ( 0.000 -1.094 0.175) 1.108 1.405 ( 0.000 0.854 -0.453) 0.966 1.405 ( 0.000 0.854 0.453) 0.966 1.475 ( 0.000 0.504 -1.553) 1.633 1.475 ( 0.000 0.504 1.553) 1.633 1.598 ( 0.000 0.053 -4.733) 4.734 1.598 ( 0.000 0.053 4.733) 4.734 1.664 ( 0.000 -0.588 -4.656) 4.693 1.664 ( 0.000 -0.588 4.656) 4.693 1.790 ( 0.000 0.780 -0.091) 0.785 1.790 ( 0.000 0.780 0.091) 0.785 1.838 ( 0.000 0.651 -0.340) 0.735 1.838 ( 0.000 0.651 0.340) 0.735 1.964 ( 0.000 3.280 -1.987) 3.835 1.964 ( 0.000 3.280 1.988) 3.835 2.002 ( 0.000 2.688 -1.703) 3.182 2.002 ( 0.000 2.688 1.703) 3.182 2.090 ( 0.000 2.104 -2.701) 3.424 2.090 ( 0.000 2.104 2.701) 3.424 2.121 ( 0.000 3.422 -1.307) 3.663 2.121 ( 0.000 3.422 1.307) 3.663 2.140 ( 0.000 2.336 -3.879) 4.529 2.140 ( 0.000 2.336 3.879) 4.529 2.186 ( 0.000 -0.053 -1.386) 1.387 2.186 ( 0.000 -0.053 1.386) 1.387 2.208 ( 0.000 -1.511 -0.940) 1.780 2.208 ( 0.000 -1.511 0.940) 1.780 2.236 ( 0.000 -2.222 -1.598) 2.737 2.236 ( 0.000 -2.222 1.598) 2.737 2.254 ( 0.000 0.950 -1.805) 2.040 2.254 ( 0.000 0.950 1.805) 2.040 2.379 ( 0.000 0.664 -1.233) 1.401 2.379 ( 0.000 0.664 1.233) 1.401 2.451 ( 0.000 0.558 -0.641) 0.850 2.451 ( 0.000 0.558 0.641) 0.850 2.490 ( 0.000 2.247 -0.155) 2.252 2.490 ( 0.000 2.247 0.155) 2.252 2.541 ( 0.000 3.158 -1.602) 3.541 2.541 ( 0.000 3.158 1.602) 3.541 2.587 ( 0.000 0.233 -0.667) 0.707 2.587 ( 0.000 0.233 0.667) 0.707 2.630 ( 0.000 -0.817 -2.514) 2.644 2.630 ( 0.000 -0.817 2.514) 2.644 2.710 ( 0.000 0.500 -1.166) 1.269 2.710 ( 0.000 0.500 1.166) 1.269 2.738 ( 0.000 2.665 -0.527) 2.717 2.738 ( 0.000 2.665 0.527) 2.717 2.851 ( 0.000 -1.523 -0.458) 1.590 2.851 ( 0.000 -1.523 0.458) 1.590 2.914 ( 0.000 0.637 -1.947) 2.049 2.914 ( 0.000 0.637 1.947) 2.049 3.048 ( 0.000 -1.565 -1.158) 1.947 3.048 ( 0.000 -1.565 1.158) 1.947 3.206 ( 0.000 0.249 -0.948) 0.980 3.206 ( 0.000 0.249 0.948) 0.980 3.276 ( 0.000 -0.312 -1.076) 1.120 3.276 ( 0.000 -0.312 1.076) 1.120 3.359 ( 0.000 -1.440 -1.015) 1.762 3.359 ( 0.000 -1.440 1.015) 1.762 3.506 ( 0.000 -6.328 -0.147) 6.329 3.506 ( 0.000 -6.328 0.147) 6.329 3.674 ( 0.000 -2.478 -2.431) 3.471 3.674 ( 0.000 -2.478 2.431) 3.471 3.707 ( 0.000 -0.391 -2.069) 2.106 3.707 ( 0.000 -0.391 2.069) 2.106 3.775 ( 0.000 -0.670 -1.449) 1.597 3.775 ( 0.000 -0.670 1.449) 1.597 3.790 ( 0.000 -0.952 -1.855) 2.085 3.790 ( 0.000 -0.952 1.855) 2.085 4.525 ( 0.000 -2.150 -1.471) 2.605 4.525 ( 0.000 -2.150 1.471) 2.605 4.548 ( 0.000 -2.597 -1.738) 3.124 4.548 ( 0.000 -2.597 1.738) 3.124 6.027 ( 0.000 -0.490 -0.035) 0.491 6.027 ( 0.000 -0.490 0.035) 0.491 6.039 ( 0.000 -1.291 -0.134) 1.298 6.039 ( 0.000 -1.291 0.134) 1.298 6.077 ( 0.000 2.042 -1.445) 2.501 6.077 ( 0.000 2.042 1.445) 2.501 6.097 ( 0.000 2.434 -1.484) 2.851 6.097 ( 0.000 2.434 1.484) 2.851 6.228 ( 0.000 -1.332 -0.103) 1.336 6.228 ( 0.000 -1.332 0.103) 1.336 6.268 ( 0.000 3.204 -0.524) 3.246 6.268 ( 0.000 3.204 0.524) 3.246 6.273 ( 0.000 -1.695 -0.669) 1.823 6.273 ( 0.000 -1.695 0.669) 1.823 6.306 ( 0.000 2.411 -1.144) 2.668 6.306 ( 0.000 2.411 1.144) 2.668 7.279 ( 0.000 -1.152 -0.365) 1.208 7.279 ( 0.000 -1.152 0.365) 1.208 7.294 ( 0.000 -1.403 -0.350) 1.446 7.294 ( 0.000 -1.403 0.350) 1.446 ======================= Grid point 71 (28/32) ======================= q-point: ( 0.33 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.338 ( -4.299 4.244 -2.863) 6.685 0.338 ( -4.299 4.244 2.863) 6.685 0.536 ( 0.707 13.518 -0.325) 13.540 0.536 ( 0.707 13.518 0.325) 13.540 0.618 ( 0.013 5.372 -0.538) 5.399 0.618 ( 0.013 5.372 0.538) 5.399 0.815 ( 2.019 -0.305 -3.990) 4.482 0.815 ( 2.019 -0.305 3.990) 4.482 0.866 ( -0.621 -0.415 -2.571) 2.677 0.866 ( -0.621 -0.415 2.571) 2.677 0.890 ( 4.147 -1.688 -2.370) 5.066 0.890 ( 4.147 -1.688 2.370) 5.066 1.029 ( -0.268 -3.416 -0.586) 3.476 1.029 ( -0.268 -3.416 0.586) 3.476 1.054 ( -2.771 -1.320 -0.705) 3.149 1.054 ( -2.771 -1.320 0.705) 3.149 1.101 ( -0.797 0.406 -4.741) 4.825 1.101 ( -0.797 0.406 4.741) 4.825 1.114 ( 0.509 0.283 -1.622) 1.723 1.114 ( 0.509 0.283 1.622) 1.723 1.130 ( 0.356 2.550 -1.376) 2.919 1.130 ( 0.356 2.550 1.376) 2.919 1.184 ( -1.612 1.571 -0.562) 2.320 1.184 ( -1.612 1.571 0.562) 2.320 1.255 ( 1.644 2.535 -0.979) 3.176 1.255 ( 1.644 2.535 0.979) 3.176 1.324 ( -0.789 -0.601 -0.356) 1.054 1.324 ( -0.789 -0.601 0.356) 1.054 1.391 ( -0.890 -0.539 -0.408) 1.117 1.391 ( -0.890 -0.539 0.408) 1.117 1.493 ( 1.168 -0.051 -0.532) 1.284 1.493 ( 1.168 -0.051 0.532) 1.284 1.605 ( 0.558 0.602 -2.895) 3.009 1.605 ( 0.558 0.602 2.895) 3.009 1.658 ( -0.525 -1.045 -2.869) 3.098 1.658 ( -0.525 -1.045 2.869) 3.098 1.794 ( 0.316 1.286 -0.147) 1.332 1.794 ( 0.316 1.286 0.147) 1.332 1.829 ( -0.637 0.329 -0.141) 0.731 1.829 ( -0.637 0.329 0.141) 0.731 1.975 ( 1.085 3.744 -1.796) 4.292 1.975 ( 1.085 3.744 1.796) 4.292 1.999 ( -0.506 2.508 -1.588) 3.012 1.999 ( -0.506 2.508 1.588) 3.012 2.077 ( -0.877 1.490 -1.047) 2.022 2.077 ( -0.877 1.490 1.047) 2.022 2.122 ( 0.104 2.978 -0.995) 3.141 2.122 ( 0.104 2.978 0.995) 3.141 2.132 ( -0.894 1.786 -2.349) 3.083 2.132 ( -0.894 1.786 2.349) 3.083 2.157 ( -0.850 0.265 -0.823) 1.212 2.157 ( -0.850 0.265 0.823) 1.212 2.219 ( 0.919 0.201 -0.361) 1.008 2.219 ( 0.919 0.201 0.361) 1.008 2.245 ( -0.585 0.298 -1.430) 1.574 2.245 ( -0.585 0.298 1.430) 1.574 2.293 ( 3.337 -2.499 -0.631) 4.217 2.293 ( 3.337 -2.499 0.631) 4.217 2.385 ( 0.072 0.200 -0.979) 1.002 2.385 ( 0.072 0.200 0.979) 1.002 2.425 ( -1.676 0.520 -0.811) 1.933 2.425 ( -1.676 0.520 0.811) 1.933 2.491 ( -0.139 2.445 -0.410) 2.483 2.491 ( -0.139 2.445 0.411) 2.483 2.536 ( -0.348 3.359 -1.150) 3.567 2.536 ( -0.348 3.359 1.150) 3.567 2.585 ( -0.082 0.204 -0.780) 0.811 2.585 ( -0.082 0.204 0.780) 0.811 2.653 ( 2.054 -0.248 -1.584) 2.606 2.653 ( 2.054 -0.248 1.584) 2.606 2.696 ( -1.437 0.044 -0.937) 1.717 2.696 ( -1.437 0.044 0.937) 1.717 2.738 ( 0.069 2.909 -0.378) 2.935 2.738 ( 0.069 2.909 0.378) 2.935 2.849 ( -0.106 -1.642 -0.285) 1.670 2.849 ( -0.106 -1.642 0.285) 1.670 2.922 ( 0.581 0.468 -1.057) 1.294 2.922 ( 0.581 0.468 1.057) 1.294 3.036 ( -0.865 -1.156 -0.498) 1.528 3.036 ( -0.865 -1.156 0.498) 1.528 3.210 ( 0.313 0.239 -0.565) 0.689 3.210 ( 0.313 0.239 0.565) 0.689 3.270 ( -0.395 -0.424 -0.577) 0.818 3.270 ( -0.395 -0.424 0.577) 0.818 3.370 ( 0.763 -1.459 -0.512) 1.724 3.370 ( 0.763 -1.459 0.512) 1.724 3.502 ( -0.258 -6.384 -0.120) 6.390 3.502 ( -0.258 -6.384 0.120) 6.390 3.674 ( 0.050 -2.506 -1.272) 2.811 3.674 ( 0.050 -2.506 1.272) 2.811 3.706 ( -0.068 -0.451 -1.089) 1.180 3.706 ( -0.068 -0.451 1.089) 1.180 3.778 ( 0.360 -0.771 -1.514) 1.737 3.778 ( 0.360 -0.771 1.514) 1.737 3.786 ( -0.450 -0.741 -1.713) 1.920 3.786 ( -0.450 -0.741 1.713) 1.920 4.531 ( 0.567 -2.216 -1.471) 2.719 4.531 ( 0.567 -2.216 1.471) 2.719 4.542 ( -0.562 -2.493 -1.605) 3.018 4.542 ( -0.562 -2.493 1.605) 3.018 6.028 ( 0.144 -0.347 -0.046) 0.378 6.028 ( 0.144 -0.347 0.046) 0.378 6.037 ( -0.148 -1.511 -0.054) 1.519 6.037 ( -0.148 -1.511 0.054) 1.519 6.077 ( 0.017 2.523 -0.744) 2.631 6.077 ( 0.017 2.523 0.744) 2.631 6.096 ( -0.059 2.101 -0.770) 2.238 6.096 ( -0.059 2.101 0.770) 2.238 6.232 ( 0.299 -1.953 -0.142) 1.980 6.232 ( 0.299 -1.953 0.142) 1.980 6.258 ( -0.506 1.959 -0.226) 2.035 6.258 ( -0.506 1.959 0.226) 2.035 6.283 ( 0.525 -0.020 -0.228) 0.573 6.283 ( 0.525 -0.020 0.228) 0.573 6.303 ( -0.295 2.539 -0.647) 2.636 6.303 ( -0.295 2.539 0.647) 2.636 7.279 ( 0.002 -1.152 -0.183) 1.167 7.279 ( 0.002 -1.152 0.183) 1.167 7.294 ( -0.001 -1.403 -0.176) 1.414 7.294 ( -0.001 -1.403 0.176) 1.414 ======================= Grid point 75 (29/32) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.490 ( 0.000 4.928 -0.214) 4.932 0.490 ( 0.000 4.928 0.214) 4.932 0.643 ( 0.000 -1.622 -1.816) 2.435 0.643 ( 0.000 -1.622 1.816) 2.435 0.708 ( 0.000 4.641 -3.874) 6.045 0.708 ( 0.000 4.641 3.874) 6.045 0.807 ( 0.000 0.717 -0.736) 1.027 0.807 ( 0.000 0.717 0.736) 1.027 0.851 ( 0.000 2.915 -1.084) 3.110 0.851 ( 0.000 2.915 1.084) 3.110 0.948 ( 0.000 2.353 -0.272) 2.368 0.948 ( 0.000 2.353 0.272) 2.368 0.994 ( 0.000 0.992 -3.782) 3.910 0.994 ( 0.000 0.992 3.782) 3.910 1.047 ( 0.000 -2.515 -0.392) 2.545 1.047 ( 0.000 -2.515 0.392) 2.545 1.090 ( 0.000 1.836 -1.650) 2.469 1.090 ( 0.000 1.836 1.650) 2.469 1.152 ( 0.000 2.261 -1.642) 2.795 1.152 ( 0.000 2.261 1.642) 2.795 1.188 ( 0.000 0.754 -1.457) 1.641 1.188 ( 0.000 0.754 1.457) 1.641 1.219 ( 0.000 1.402 -0.961) 1.700 1.219 ( 0.000 1.402 0.961) 1.700 1.245 ( 0.000 1.090 -0.689) 1.290 1.245 ( 0.000 1.090 0.689) 1.290 1.290 ( 0.000 -2.741 -2.146) 3.481 1.290 ( 0.000 -2.741 2.146) 3.481 1.432 ( 0.000 1.375 -1.266) 1.869 1.432 ( 0.000 1.375 1.266) 1.869 1.478 ( 0.000 -0.277 -0.306) 0.413 1.478 ( 0.000 -0.277 0.306) 0.413 1.567 ( 0.000 -2.457 -2.880) 3.785 1.567 ( 0.000 -2.457 2.880) 3.785 1.616 ( 0.000 -3.827 -3.706) 5.327 1.616 ( 0.000 -3.827 3.706) 5.327 1.818 ( 0.000 2.252 -1.598) 2.761 1.818 ( 0.000 2.252 1.598) 2.761 1.863 ( 0.000 1.361 -0.732) 1.546 1.863 ( 0.000 1.361 0.732) 1.546 2.026 ( 0.000 1.529 -0.112) 1.533 2.026 ( 0.000 1.529 0.112) 1.533 2.085 ( 0.000 3.242 -2.603) 4.158 2.085 ( 0.000 3.242 2.603) 4.158 2.116 ( 0.000 1.580 -0.520) 1.663 2.116 ( 0.000 1.580 0.520) 1.663 2.151 ( 0.000 -1.190 -0.743) 1.403 2.151 ( 0.000 -1.190 0.743) 1.403 2.176 ( 0.000 -0.989 -0.516) 1.116 2.176 ( 0.000 -0.989 0.516) 1.116 2.192 ( 0.000 2.343 -2.587) 3.490 2.192 ( 0.000 2.343 2.588) 3.491 2.215 ( 0.000 2.988 -2.761) 4.068 2.215 ( 0.000 2.988 2.761) 4.068 2.241 ( 0.000 3.744 -1.005) 3.877 2.241 ( 0.000 3.744 1.005) 3.877 2.304 ( 0.000 3.743 -3.022) 4.811 2.304 ( 0.000 3.743 3.022) 4.811 2.410 ( 0.000 2.005 -0.671) 2.114 2.410 ( 0.000 2.005 0.671) 2.114 2.445 ( 0.000 -1.635 -1.067) 1.952 2.445 ( 0.000 -1.635 1.067) 1.952 2.502 ( 0.000 -2.002 -2.002) 2.832 2.502 ( 0.000 -2.002 2.002) 2.832 2.574 ( 0.000 0.608 -0.883) 1.072 2.574 ( 0.000 0.608 0.883) 1.072 2.596 ( 0.000 0.429 -0.040) 0.431 2.596 ( 0.000 0.429 0.040) 0.431 2.618 ( 0.000 0.132 -2.240) 2.244 2.618 ( 0.000 0.132 2.240) 2.244 2.712 ( 0.000 -0.782 -0.683) 1.038 2.712 ( 0.000 -0.782 0.683) 1.038 2.793 ( 0.000 1.655 -0.278) 1.678 2.793 ( 0.000 1.655 0.278) 1.678 2.825 ( 0.000 0.321 -0.821) 0.882 2.825 ( 0.000 0.321 0.821) 0.882 2.924 ( 0.000 0.203 -1.032) 1.052 2.924 ( 0.000 0.203 1.032) 1.052 3.010 ( 0.000 -1.968 -0.046) 1.968 3.010 ( 0.000 -1.968 0.046) 1.968 3.223 ( 0.000 1.516 -0.128) 1.522 3.223 ( 0.000 1.516 0.128) 1.522 3.275 ( 0.000 0.371 -0.557) 0.670 3.275 ( 0.000 0.371 0.558) 0.670 3.321 ( 0.000 -2.146 -0.868) 2.315 3.321 ( 0.000 -2.146 0.868) 2.315 3.380 ( 0.000 -5.406 -0.556) 5.435 3.380 ( 0.000 -5.406 0.556) 5.435 3.635 ( 0.000 -0.954 -1.527) 1.800 3.635 ( 0.000 -0.954 1.527) 1.800 3.680 ( 0.000 -2.108 -0.356) 2.137 3.680 ( 0.000 -2.108 0.356) 2.137 3.761 ( 0.000 -0.259 -1.100) 1.130 3.761 ( 0.000 -0.259 1.100) 1.130 3.782 ( 0.000 -0.283 -0.650) 0.708 3.782 ( 0.000 -0.283 0.650) 0.708 4.485 ( 0.000 -1.508 -0.893) 1.753 4.485 ( 0.000 -1.508 0.893) 1.753 4.503 ( 0.000 -1.653 -1.018) 1.941 4.503 ( 0.000 -1.653 1.018) 1.941 5.998 ( 0.000 -1.479 -0.354) 1.521 5.998 ( 0.000 -1.479 0.354) 1.521 6.004 ( 0.000 -1.638 -0.002) 1.638 6.004 ( 0.000 -1.638 0.002) 1.638 6.119 ( 0.000 1.407 -1.082) 1.775 6.119 ( 0.000 1.407 1.082) 1.775 6.148 ( 0.000 1.377 -1.318) 1.906 6.148 ( 0.000 1.377 1.318) 1.906 6.188 ( 0.000 -1.300 -0.369) 1.351 6.188 ( 0.000 -1.300 0.369) 1.351 6.229 ( 0.000 -1.658 -0.212) 1.671 6.229 ( 0.000 -1.658 0.212) 1.671 6.334 ( 0.000 2.049 -0.330) 2.076 6.334 ( 0.000 2.049 0.330) 2.076 6.354 ( 0.000 1.906 -0.532) 1.979 6.354 ( 0.000 1.906 0.532) 1.979 7.254 ( 0.000 -1.046 -0.227) 1.070 7.254 ( 0.000 -1.046 0.227) 1.070 7.263 ( 0.000 -1.439 -0.185) 1.450 7.263 ( 0.000 -1.439 0.185) 1.450 ======================= Grid point 77 (30/32) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.465 ( -1.609 7.062 -0.766) 7.284 0.465 ( -1.609 7.062 0.766) 7.284 0.645 ( 0.004 -1.130 -0.984) 1.498 0.645 ( 0.004 -1.130 0.984) 1.498 0.733 ( 1.738 3.592 -3.283) 5.167 0.733 ( 1.738 3.592 3.283) 5.167 0.817 ( 0.720 -1.824 -2.444) 3.134 0.817 ( 0.720 -1.824 2.444) 3.134 0.870 ( 1.656 3.611 -0.636) 4.024 0.870 ( 1.656 3.611 0.636) 4.024 0.940 ( -1.019 3.979 -0.437) 4.130 0.940 ( -1.019 3.979 0.437) 4.130 0.978 ( 0.089 -0.382 -3.340) 3.363 0.978 ( 0.089 -0.382 3.340) 3.363 1.019 ( -2.744 -1.493 -1.760) 3.585 1.019 ( -2.744 -1.493 1.760) 3.585 1.094 ( -0.154 0.153 -1.307) 1.325 1.094 ( -0.154 0.153 1.307) 1.325 1.143 ( -1.073 2.174 -1.790) 3.014 1.143 ( -1.073 2.174 1.790) 3.014 1.189 ( 1.330 1.622 -1.842) 2.792 1.189 ( 1.330 1.622 1.842) 2.792 1.220 ( -0.733 1.820 -0.912) 2.164 1.220 ( -0.733 1.820 0.912) 2.164 1.276 ( 3.144 0.012 -0.355) 3.164 1.276 ( 3.144 0.012 0.355) 3.164 1.301 ( 0.553 -1.507 -0.833) 1.808 1.301 ( 0.553 -1.507 0.833) 1.808 1.396 ( -2.983 1.363 -0.492) 3.316 1.396 ( -2.983 1.363 0.492) 3.316 1.486 ( 0.477 -0.798 -0.208) 0.953 1.486 ( 0.477 -0.798 0.208) 0.953 1.582 ( 1.336 -2.241 -2.888) 3.892 1.582 ( 1.336 -2.241 2.888) 3.892 1.607 ( -0.951 -3.460 -3.282) 4.863 1.607 ( -0.951 -3.460 3.282) 4.863 1.827 ( 0.816 2.117 -1.178) 2.556 1.827 ( 0.816 2.117 1.178) 2.556 1.855 ( -0.743 1.600 -0.738) 1.913 1.855 ( -0.743 1.600 0.738) 1.913 2.035 ( 0.855 1.353 -0.566) 1.698 2.035 ( 0.855 1.353 0.566) 1.698 2.075 ( -1.032 0.866 -1.582) 2.078 2.075 ( -1.032 0.866 1.582) 2.078 2.115 ( -0.130 3.662 -0.100) 3.666 2.115 ( -0.130 3.662 0.100) 3.666 2.136 ( -0.769 -0.431 -1.374) 1.632 2.136 ( -0.769 -0.431 1.374) 1.632 2.145 ( -1.330 1.286 -1.266) 2.242 2.145 ( -1.330 1.286 1.266) 2.242 2.215 ( 0.733 3.600 -0.207) 3.680 2.215 ( 0.733 3.600 0.207) 3.680 2.237 ( 1.931 0.911 -0.612) 2.221 2.237 ( 1.931 0.911 0.612) 2.221 2.269 ( 1.186 1.622 -0.574) 2.090 2.269 ( 1.186 1.623 0.575) 2.090 2.296 ( 0.198 4.072 -2.924) 5.017 2.296 ( 0.198 4.072 2.924) 5.017 2.390 ( -2.427 -0.176 -0.739) 2.543 2.390 ( -2.427 -0.176 0.739) 2.543 2.436 ( 0.109 0.308 -0.084) 0.338 2.436 ( 0.109 0.308 0.084) 0.338 2.512 ( 0.419 -1.832 -1.407) 2.348 2.512 ( 0.419 -1.832 1.407) 2.348 2.567 ( -0.587 0.058 -1.636) 1.739 2.567 ( -0.587 0.058 1.636) 1.739 2.586 ( -0.200 0.760 -0.679) 1.039 2.586 ( -0.200 0.760 0.679) 1.039 2.652 ( 2.732 -0.029 -1.489) 3.112 2.652 ( 2.732 -0.029 1.490) 3.112 2.695 ( -1.926 -0.673 -0.954) 2.252 2.695 ( -1.926 -0.673 0.954) 2.252 2.796 ( 0.392 2.226 -0.393) 2.294 2.796 ( 0.392 2.226 0.393) 2.294 2.821 ( -0.398 -0.126 -0.641) 0.765 2.821 ( -0.398 -0.126 0.641) 0.765 2.932 ( 0.628 0.440 -0.646) 1.003 2.932 ( 0.628 0.440 0.646) 1.003 3.001 ( -0.699 -2.220 -0.116) 2.331 3.001 ( -0.699 -2.220 0.116) 2.331 3.228 ( 0.404 1.655 -0.150) 1.710 3.228 ( 0.404 1.655 0.150) 1.710 3.268 ( -0.474 0.433 -0.321) 0.718 3.268 ( -0.474 0.433 0.321) 0.718 3.330 ( 0.604 -2.396 -0.521) 2.526 3.330 ( 0.604 -2.396 0.521) 2.526 3.377 ( -0.278 -5.373 -0.357) 5.392 3.377 ( -0.278 -5.373 0.357) 5.392 3.635 ( -0.005 -0.974 -0.773) 1.244 3.635 ( -0.005 -0.974 0.773) 1.244 3.679 ( -0.083 -2.071 -0.189) 2.081 3.679 ( -0.083 -2.071 0.189) 2.081 3.765 ( 0.283 -0.197 -0.749) 0.825 3.765 ( 0.283 -0.197 0.749) 0.825 3.779 ( -0.269 -0.332 -0.523) 0.675 3.779 ( -0.269 -0.332 0.523) 0.675 4.490 ( 0.476 -1.541 -0.920) 1.857 4.490 ( 0.476 -1.541 0.920) 1.857 4.499 ( -0.450 -1.617 -0.982) 1.945 4.499 ( -0.450 -1.617 0.982) 1.945 5.999 ( 0.105 -1.533 -0.249) 1.556 5.999 ( 0.105 -1.533 0.249) 1.556 6.003 ( -0.098 -1.575 -0.120) 1.582 6.003 ( -0.098 -1.575 0.120) 1.582 6.123 ( 0.300 1.437 -0.740) 1.644 6.123 ( 0.300 1.437 0.740) 1.644 6.144 ( -0.314 1.251 -0.849) 1.544 6.144 ( -0.314 1.251 0.849) 1.544 6.191 ( 0.185 -1.021 -0.177) 1.052 6.191 ( 0.185 -1.021 0.177) 1.052 6.227 ( -0.128 -1.804 -0.116) 1.812 6.227 ( -0.128 -1.804 0.116) 1.812 6.337 ( 0.360 2.156 -0.163) 2.192 6.337 ( 0.360 2.156 0.163) 2.192 6.350 ( -0.411 1.764 -0.341) 1.843 6.350 ( -0.411 1.764 0.341) 1.843 7.254 ( 0.002 -1.045 -0.114) 1.051 7.254 ( 0.002 -1.045 0.114) 1.051 7.263 ( -0.001 -1.440 -0.093) 1.443 7.263 ( -0.001 -1.440 0.093) 1.443 ======================= Grid point 81 (31/32) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 16 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.567 ( 0.000 -0.000 0.000) 0.000 0.567 ( 0.000 -0.000 0.000) 0.000 0.596 ( 0.000 0.000 0.000) 0.000 0.596 ( 0.000 0.000 0.000) 0.000 0.763 ( 0.000 0.000 0.000) 0.000 0.763 ( 0.000 0.000 0.000) 0.000 0.794 ( 0.000 -0.000 -0.000) 0.000 0.794 ( 0.000 0.000 0.000) 0.000 0.915 ( 0.000 -0.000 0.000) 0.000 0.915 ( 0.000 0.000 0.000) 0.000 0.921 ( 0.000 -0.000 -0.000) 0.000 0.921 ( 0.000 0.000 -0.000) 0.000 1.019 ( 0.000 0.000 0.000) 0.000 1.019 ( 0.000 0.000 0.000) 0.000 1.037 ( 0.000 -0.000 -0.000) 0.000 1.037 ( 0.000 0.000 -0.000) 0.000 1.121 ( 0.000 0.000 0.000) 0.000 1.121 ( 0.000 -0.000 0.000) 0.000 1.177 ( 0.000 0.000 0.000) 0.000 1.177 ( 0.000 0.000 0.000) 0.000 1.205 ( 0.000 -0.000 0.000) 0.000 1.205 ( 0.000 -0.000 0.000) 0.000 1.242 ( 0.000 -0.000 0.000) 0.000 1.242 ( 0.000 -0.000 0.000) 0.000 1.248 ( 0.000 0.000 0.000) 0.000 1.248 ( 0.000 0.000 0.000) 0.000 1.258 ( 0.000 0.000 -0.000) 0.000 1.258 ( 0.000 0.000 0.000) 0.000 1.458 ( 0.000 -0.000 -0.000) 0.000 1.458 ( 0.000 -0.000 0.000) 0.000 1.465 ( 0.000 0.000 0.000) 0.000 1.465 ( 0.000 0.000 0.000) 0.000 1.536 ( 0.000 0.000 -0.000) 0.000 1.536 ( 0.000 0.000 0.000) 0.000 1.560 ( 0.000 0.000 0.000) 0.000 1.560 ( 0.000 0.000 0.000) 0.000 1.858 ( 0.000 0.000 0.000) 0.000 1.858 ( 0.000 -0.000 0.000) 0.000 1.869 ( 0.000 -0.000 -0.000) 0.000 1.869 ( 0.000 0.000 -0.000) 0.000 2.038 ( 0.000 -0.000 0.000) 0.000 2.038 ( 0.000 0.000 0.000) 0.000 2.092 ( 0.000 -0.000 0.000) 0.000 2.092 ( 0.000 0.000 0.000) 0.000 2.136 ( 0.000 0.000 0.000) 0.000 2.136 ( 0.000 0.000 0.000) 0.000 2.141 ( 0.000 0.000 -0.000) 0.000 2.141 ( 0.000 -0.000 0.000) 0.000 2.178 ( 0.000 -0.000 0.000) 0.000 2.178 ( 0.000 0.000 0.000) 0.000 2.220 ( 0.000 -0.000 0.000) 0.000 2.220 ( 0.000 0.000 0.000) 0.000 2.257 ( 0.000 -0.000 0.000) 0.000 2.257 ( 0.000 0.000 0.000) 0.000 2.309 ( 0.000 0.000 0.000) 0.000 2.309 ( 0.000 -0.000 0.000) 0.000 2.381 ( 0.000 -0.000 0.000) 0.000 2.381 ( 0.000 0.000 0.000) 0.000 2.391 ( 0.000 -0.000 0.000) 0.000 2.391 ( 0.000 0.000 -0.000) 0.000 2.438 ( 0.000 -0.000 -0.000) 0.000 2.438 ( 0.000 0.000 -0.000) 0.000 2.451 ( 0.000 -0.000 0.000) 0.000 2.451 ( 0.000 0.000 0.000) 0.000 2.587 ( 0.000 -0.000 -0.000) 0.000 2.587 ( 0.000 0.000 0.000) 0.000 2.591 ( 0.000 -0.000 0.000) 0.000 2.591 ( 0.000 0.000 0.000) 0.000 2.623 ( 0.000 -0.000 0.000) 0.000 2.623 ( 0.000 0.000 0.000) 0.000 2.693 ( 0.000 0.000 0.000) 0.000 2.693 ( 0.000 0.000 0.000) 0.000 2.811 ( 0.000 -0.000 0.000) 0.000 2.811 ( 0.000 0.000 0.000) 0.000 2.836 ( 0.000 0.000 0.000) 0.000 2.836 ( 0.000 0.000 0.000) 0.000 2.927 ( 0.000 -0.000 0.000) 0.000 2.927 ( 0.000 0.000 0.000) 0.000 2.985 ( 0.000 -0.000 0.000) 0.000 2.985 ( 0.000 -0.000 0.000) 0.000 3.253 ( 0.000 -0.000 0.000) 0.000 3.253 ( 0.000 0.000 0.000) 0.000 3.285 ( 0.000 0.000 0.000) 0.000 3.285 ( 0.000 0.000 0.000) 0.000 3.295 ( 0.000 -0.000 0.000) 0.000 3.295 ( 0.000 0.000 0.000) 0.000 3.308 ( 0.000 0.000 0.000) 0.000 3.308 ( 0.000 0.000 0.000) 0.000 3.638 ( 0.000 0.000 0.000) 0.000 3.638 ( 0.000 0.000 0.000) 0.000 3.643 ( 0.000 -0.000 -0.000) 0.000 3.643 ( 0.000 -0.000 0.000) 0.000 3.760 ( 0.000 -0.000 0.000) 0.000 3.760 ( 0.000 -0.000 0.000) 0.000 3.778 ( 0.000 0.000 -0.000) 0.000 3.778 ( 0.000 0.000 0.000) 0.000 4.470 ( 0.000 0.000 0.000) 0.000 4.470 ( 0.000 0.000 0.000) 0.000 4.486 ( 0.000 0.000 0.000) 0.000 4.486 ( 0.000 0.000 0.000) 0.000 5.982 ( 0.000 -0.000 0.000) 0.000 5.982 ( 0.000 0.000 0.000) 0.000 5.986 ( 0.000 0.000 0.000) 0.000 5.986 ( 0.000 0.000 0.000) 0.000 6.129 ( 0.000 0.000 0.000) 0.000 6.129 ( 0.000 0.000 0.000) 0.000 6.149 ( 0.000 0.000 0.000) 0.000 6.149 ( 0.000 0.000 0.000) 0.000 6.185 ( 0.000 -0.000 0.000) 0.000 6.185 ( 0.000 0.000 0.000) 0.000 6.216 ( 0.000 -0.000 0.000) 0.000 6.216 ( 0.000 -0.000 0.000) 0.000 6.352 ( 0.000 0.000 0.000) 0.000 6.352 ( 0.000 0.000 0.000) 0.000 6.374 ( 0.000 0.000 0.000) 0.000 6.374 ( 0.000 0.000 0.000) 0.000 7.244 ( 0.000 0.000 0.000) 0.000 7.244 ( 0.000 0.000 0.000) 0.000 7.245 ( 0.000 -0.000 0.000) 0.000 7.245 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 85 (32/32) ======================= q-point: ( 0.33 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 1.64e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( 1.183 -0.000 0.000) 1.183 0.580 ( 1.183 0.000 0.000) 1.183 0.594 ( -0.371 -0.000 0.000) 0.371 0.594 ( -0.371 0.000 0.000) 0.371 0.762 ( 0.320 0.000 0.000) 0.320 0.762 ( 0.320 0.000 0.000) 0.320 0.781 ( -1.445 -0.000 -0.000) 1.445 0.781 ( -1.445 -0.000 0.000) 1.445 0.934 ( 1.393 -0.000 0.000) 1.393 0.934 ( 1.393 0.000 0.000) 1.393 0.938 ( 1.861 -0.000 -0.000) 1.861 0.938 ( 1.861 0.000 -0.000) 1.861 1.000 ( -1.198 0.000 0.000) 1.198 1.000 ( -1.198 0.000 0.000) 1.198 1.019 ( -2.161 0.000 0.000) 2.161 1.019 ( -2.161 0.000 0.000) 2.161 1.118 ( 0.230 -0.000 0.000) 0.230 1.118 ( 0.230 0.000 0.000) 0.230 1.141 ( -2.525 -0.000 -0.000) 2.525 1.141 ( -2.525 0.000 0.000) 2.525 1.219 ( 1.560 -0.000 0.000) 1.560 1.219 ( 1.560 0.000 0.000) 1.560 1.239 ( -0.592 -0.000 0.000) 0.592 1.239 ( -0.592 0.000 0.000) 0.592 1.277 ( 1.661 -0.000 0.000) 1.661 1.277 ( 1.661 0.000 0.000) 1.661 1.278 ( 1.395 -0.000 -0.000) 1.395 1.278 ( 1.395 0.000 0.000) 1.395 1.446 ( -0.935 -0.001 -0.000) 0.935 1.446 ( -0.935 0.000 -0.000) 0.935 1.447 ( -1.155 -0.000 -0.000) 1.155 1.447 ( -1.155 0.001 0.000) 1.155 1.553 ( 1.151 -0.000 -0.000) 1.151 1.553 ( 1.151 0.000 0.000) 1.151 1.561 ( 0.026 0.000 0.000) 0.026 1.561 ( 0.026 0.000 0.000) 0.026 1.861 ( 0.340 -0.000 0.000) 0.340 1.861 ( 0.340 -0.000 0.000) 0.340 1.867 ( -0.277 0.000 -0.000) 0.277 1.867 ( -0.277 0.000 -0.000) 0.277 2.044 ( 0.821 -0.000 0.000) 0.821 2.044 ( 0.821 0.000 0.000) 0.821 2.069 ( -1.961 -0.000 0.000) 1.961 2.069 ( -1.961 0.000 0.000) 1.961 2.130 ( -0.285 0.000 0.000) 0.285 2.130 ( -0.285 -0.000 0.000) 0.285 2.132 ( -0.515 -0.000 -0.000) 0.515 2.132 ( -0.515 0.000 0.000) 0.515 2.204 ( 2.085 -0.000 0.000) 2.085 2.204 ( 2.085 0.000 0.000) 2.085 2.228 ( -0.367 -0.000 0.000) 0.367 2.228 ( -0.367 0.000 0.000) 0.367 2.272 ( 1.998 -0.000 0.000) 1.998 2.272 ( 1.998 0.000 0.000) 1.998 2.302 ( -1.043 -0.000 0.000) 1.043 2.302 ( -1.043 0.000 0.000) 1.043 2.377 ( -0.441 -0.000 -0.000) 0.441 2.377 ( -0.441 0.000 0.000) 0.441 2.379 ( -0.832 -0.000 0.000) 0.832 2.379 ( -0.832 0.000 0.000) 0.832 2.442 ( 0.285 -0.000 -0.000) 0.285 2.442 ( 0.285 0.000 -0.000) 0.285 2.446 ( -0.302 -0.000 0.000) 0.302 2.446 ( -0.302 0.000 0.000) 0.302 2.578 ( -0.194 -0.000 -0.000) 0.194 2.578 ( -0.194 0.000 0.000) 0.194 2.584 ( -0.646 -0.000 0.000) 0.646 2.584 ( -0.646 0.000 0.000) 0.646 2.650 ( 2.230 -0.000 0.000) 2.230 2.650 ( 2.230 0.000 0.000) 2.230 2.682 ( -1.357 -0.000 0.000) 1.357 2.682 ( -1.357 0.000 0.000) 1.357 2.819 ( 0.807 -0.000 0.000) 0.807 2.819 ( 0.807 0.000 0.000) 0.807 2.832 ( -0.587 0.000 0.000) 0.587 2.832 ( -0.587 0.000 0.000) 0.587 2.940 ( 1.394 -0.000 0.000) 1.394 2.940 ( 1.393 0.000 0.000) 1.393 2.968 ( -1.688 -0.000 0.000) 1.688 2.968 ( -1.688 0.000 0.000) 1.688 3.265 ( 1.190 -0.000 0.000) 1.190 3.265 ( 1.190 0.000 0.000) 1.190 3.281 ( -0.513 -0.000 0.000) 0.513 3.281 ( -0.513 0.000 0.000) 0.513 3.296 ( 0.162 -0.000 0.000) 0.162 3.296 ( 0.162 0.000 0.000) 0.162 3.302 ( -0.556 0.000 0.000) 0.556 3.302 ( -0.556 0.000 0.000) 0.556 3.639 ( 0.113 -0.000 0.000) 0.113 3.639 ( 0.113 0.000 0.000) 0.113 3.642 ( -0.176 -0.000 0.000) 0.176 3.642 ( -0.176 0.000 0.000) 0.176 3.765 ( 0.487 -0.000 0.000) 0.487 3.765 ( 0.487 -0.000 0.000) 0.487 3.774 ( -0.471 0.000 0.000) 0.471 3.774 ( -0.471 -0.000 0.000) 0.471 4.474 ( 0.437 0.000 0.000) 0.437 4.474 ( 0.437 0.000 0.000) 0.437 4.482 ( -0.411 0.000 0.000) 0.411 4.482 ( -0.411 0.000 0.000) 0.411 5.983 ( 0.116 -0.000 0.000) 0.116 5.983 ( 0.116 0.000 0.000) 0.116 5.985 ( -0.104 0.000 0.000) 0.104 5.985 ( -0.104 0.000 0.000) 0.104 6.134 ( 0.492 0.000 0.000) 0.492 6.134 ( 0.492 0.000 0.000) 0.492 6.143 ( -0.563 0.000 0.000) 0.563 6.143 ( -0.563 0.000 0.000) 0.563 6.194 ( 0.888 0.000 0.000) 0.888 6.194 ( 0.888 0.000 0.000) 0.888 6.209 ( -0.750 -0.000 0.000) 0.750 6.209 ( -0.750 -0.000 0.000) 0.750 6.357 ( 0.546 0.000 0.000) 0.546 6.357 ( 0.546 0.000 0.000) 0.546 6.368 ( -0.620 0.000 0.000) 0.620 6.368 ( -0.620 0.000 0.000) 0.620 7.244 ( 0.030 -0.000 0.000) 0.030 7.244 ( 0.030 0.000 0.000) 0.030 7.245 ( -0.030 -0.000 0.000) 0.030 7.245 ( -0.030 0.000 0.000) 0.030 =================== 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 3/12960 10.0 4.759 6.452 3.988 0.000 0.000 -0.000 3/12960 20.0 1.473 2.330 1.439 0.000 0.000 -0.000 3/12960 30.0 0.804 1.304 0.819 0.000 0.000 -0.000 3/12960 40.0 0.543 0.895 0.566 0.000 0.000 -0.000 3/12960 50.0 0.411 0.686 0.435 0.000 0.000 -0.000 3/12960 60.0 0.332 0.561 0.355 0.000 0.000 -0.000 3/12960 70.0 0.279 0.479 0.301 0.000 0.000 -0.000 3/12960 80.0 0.242 0.420 0.263 0.000 0.000 -0.000 3/12960 90.0 0.214 0.375 0.234 0.000 0.000 -0.000 3/12960 100.0 0.193 0.340 0.211 0.000 0.000 -0.000 3/12960 110.0 0.175 0.312 0.192 0.000 0.000 -0.000 3/12960 120.0 0.161 0.288 0.177 0.000 0.000 -0.000 3/12960 130.0 0.148 0.268 0.164 0.000 0.000 -0.000 3/12960 140.0 0.138 0.250 0.152 0.000 0.000 -0.000 3/12960 150.0 0.129 0.235 0.143 0.000 0.000 -0.000 3/12960 160.0 0.121 0.221 0.134 0.000 0.000 -0.000 3/12960 170.0 0.114 0.209 0.127 0.000 0.000 -0.000 3/12960 180.0 0.108 0.199 0.120 0.000 0.000 -0.000 3/12960 190.0 0.102 0.189 0.114 0.000 0.000 -0.000 3/12960 200.0 0.097 0.180 0.108 0.000 0.000 -0.000 3/12960 210.0 0.093 0.172 0.103 0.000 0.000 -0.000 3/12960 220.0 0.089 0.165 0.099 0.000 0.000 -0.000 3/12960 230.0 0.085 0.158 0.095 0.000 0.000 -0.000 3/12960 240.0 0.081 0.152 0.091 0.000 0.000 -0.000 3/12960 250.0 0.078 0.146 0.087 0.000 0.000 -0.000 3/12960 260.0 0.075 0.141 0.084 0.000 0.000 -0.000 3/12960 270.0 0.072 0.136 0.081 0.000 0.000 -0.000 3/12960 280.0 0.070 0.131 0.078 0.000 0.000 -0.000 3/12960 290.0 0.068 0.127 0.076 0.000 0.000 -0.000 3/12960 300.0 0.065 0.123 0.073 0.000 0.000 -0.000 3/12960 310.0 0.063 0.119 0.071 0.000 0.000 -0.000 3/12960 320.0 0.061 0.116 0.069 0.000 0.000 -0.000 3/12960 330.0 0.059 0.112 0.067 0.000 0.000 -0.000 3/12960 340.0 0.058 0.109 0.065 0.000 0.000 -0.000 3/12960 350.0 0.056 0.106 0.063 0.000 0.000 -0.000 3/12960 360.0 0.055 0.103 0.061 0.000 0.000 -0.000 3/12960 370.0 0.053 0.101 0.060 0.000 0.000 -0.000 3/12960 380.0 0.052 0.098 0.058 0.000 0.000 -0.000 3/12960 390.0 0.050 0.096 0.057 0.000 0.000 -0.000 3/12960 400.0 0.049 0.093 0.055 0.000 0.000 -0.000 3/12960 410.0 0.048 0.091 0.054 0.000 0.000 -0.000 3/12960 420.0 0.047 0.089 0.053 0.000 0.000 -0.000 3/12960 430.0 0.046 0.087 0.051 0.000 0.000 -0.000 3/12960 440.0 0.045 0.085 0.050 0.000 0.000 -0.000 3/12960 450.0 0.044 0.083 0.049 0.000 0.000 -0.000 3/12960 460.0 0.043 0.082 0.048 0.000 0.000 -0.000 3/12960 470.0 0.042 0.080 0.047 0.000 0.000 -0.000 3/12960 480.0 0.041 0.078 0.046 0.000 0.000 -0.000 3/12960 490.0 0.040 0.077 0.045 0.000 0.000 -0.000 3/12960 500.0 0.039 0.075 0.044 0.000 0.000 -0.000 3/12960 510.0 0.039 0.074 0.043 0.000 0.000 -0.000 3/12960 520.0 0.038 0.072 0.043 0.000 0.000 -0.000 3/12960 530.0 0.037 0.071 0.042 0.000 0.000 -0.000 3/12960 540.0 0.037 0.070 0.041 0.000 0.000 -0.000 3/12960 550.0 0.036 0.068 0.040 0.000 0.000 -0.000 3/12960 560.0 0.035 0.067 0.040 0.000 0.000 -0.000 3/12960 570.0 0.035 0.066 0.039 0.000 0.000 -0.000 3/12960 580.0 0.034 0.065 0.038 0.000 0.000 -0.000 3/12960 590.0 0.033 0.064 0.038 0.000 0.000 -0.000 3/12960 600.0 0.033 0.063 0.037 0.000 0.000 -0.000 3/12960 610.0 0.032 0.062 0.036 0.000 0.000 -0.000 3/12960 620.0 0.032 0.061 0.036 0.000 0.000 -0.000 3/12960 630.0 0.031 0.060 0.035 0.000 0.000 -0.000 3/12960 640.0 0.031 0.059 0.035 0.000 0.000 -0.000 3/12960 650.0 0.030 0.058 0.034 0.000 0.000 -0.000 3/12960 660.0 0.030 0.057 0.034 0.000 0.000 -0.000 3/12960 670.0 0.030 0.056 0.033 0.000 0.000 -0.000 3/12960 680.0 0.029 0.056 0.033 0.000 0.000 -0.000 3/12960 690.0 0.029 0.055 0.032 0.000 0.000 -0.000 3/12960 700.0 0.028 0.054 0.032 0.000 0.000 -0.000 3/12960 710.0 0.028 0.053 0.031 0.000 0.000 -0.000 3/12960 720.0 0.027 0.053 0.031 0.000 0.000 -0.000 3/12960 730.0 0.027 0.052 0.030 0.000 0.000 -0.000 3/12960 740.0 0.027 0.051 0.030 0.000 0.000 -0.000 3/12960 750.0 0.026 0.051 0.030 0.000 0.000 -0.000 3/12960 760.0 0.026 0.050 0.029 0.000 0.000 -0.000 3/12960 770.0 0.026 0.049 0.029 0.000 0.000 -0.000 3/12960 780.0 0.025 0.049 0.029 0.000 0.000 -0.000 3/12960 790.0 0.025 0.048 0.028 0.000 0.000 -0.000 3/12960 800.0 0.025 0.047 0.028 0.000 0.000 -0.000 3/12960 810.0 0.024 0.047 0.027 0.000 0.000 -0.000 3/12960 820.0 0.024 0.046 0.027 0.000 0.000 -0.000 3/12960 830.0 0.024 0.046 0.027 0.000 0.000 -0.000 3/12960 840.0 0.024 0.045 0.027 0.000 0.000 -0.000 3/12960 850.0 0.023 0.045 0.026 0.000 0.000 -0.000 3/12960 860.0 0.023 0.044 0.026 0.000 0.000 -0.000 3/12960 870.0 0.023 0.044 0.026 0.000 0.000 -0.000 3/12960 880.0 0.023 0.043 0.025 0.000 0.000 -0.000 3/12960 890.0 0.022 0.043 0.025 0.000 0.000 -0.000 3/12960 900.0 0.022 0.042 0.025 0.000 0.000 -0.000 3/12960 910.0 0.022 0.042 0.024 0.000 0.000 -0.000 3/12960 920.0 0.022 0.041 0.024 0.000 0.000 -0.000 3/12960 930.0 0.021 0.041 0.024 0.000 0.000 -0.000 3/12960 940.0 0.021 0.040 0.024 0.000 0.000 -0.000 3/12960 950.0 0.021 0.040 0.023 0.000 0.000 -0.000 3/12960 960.0 0.021 0.040 0.023 0.000 0.000 -0.000 3/12960 970.0 0.020 0.039 0.023 0.000 0.000 -0.000 3/12960 980.0 0.020 0.039 0.023 0.000 0.000 -0.000 3/12960 990.0 0.020 0.038 0.023 0.000 0.000 -0.000 3/12960 1000.0 0.020 0.038 0.022 0.000 0.000 -0.000 3/12960 Thermal conductivity related properties were written into "kappa-m366.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 08:08:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|