----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:34:49]------------------------- 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 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.943233390000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.242004610000000 0.000000000000000 c 0.000000000000000 0.000000000000000 20.122599569999998 Atomic positions (fractional): *1 Na 0.77760989836552 0.25000000000000 0.16750713028160 22.990 2 Na 0.22239010163448 0.75000000000000 0.83249286971841 22.990 3 Na 0.27760989836552 0.25000000000000 0.33249286971841 22.990 4 Na 0.72239010163448 0.75000000000000 0.66750713028159 22.990 *5 Na 0.61514463189021 0.25000000000000 0.05167295064573 22.990 6 Na 0.38485536810979 0.75000000000000 0.94832704935427 22.990 7 Na 0.11514463189021 0.25000000000000 0.44832704935427 22.990 8 Na 0.88485536810979 0.75000000000000 0.55167295064573 22.990 *9 Na 0.50626590781752 0.25000000000000 0.58036058780475 22.990 10 Na 0.49373409218248 0.75000000000000 0.41963941219524 22.990 11 Na 0.00626590781752 0.25000000000000 0.91963941219525 22.990 12 Na 0.99373409218248 0.75000000000000 0.08036058780475 22.990 *13 Na 0.00266529839443 0.25000000000000 0.26914270222501 22.990 14 Na 0.99733470160557 0.75000000000000 0.73085729777499 22.990 15 Na 0.50266529839443 0.25000000000000 0.23085729777500 22.990 16 Na 0.49733470160557 0.75000000000000 0.76914270222501 22.990 *17 Se 0.61424972907125 0.25000000000000 0.34857908467173 78.960 *18 Se 0.86244870299767 0.75000000000000 0.24851540170577 78.960 19 Se 0.36244870299767 0.75000000000000 0.25148459829423 78.960 20 Se 0.63755129700233 0.25000000000000 0.74851540170577 78.960 *21 Se 0.64725899589229 0.75000000000000 0.53134578016882 78.960 22 Se 0.35274100410771 0.25000000000000 0.46865421983118 78.960 23 Se 0.14725899589229 0.75000000000000 0.96865421983118 78.960 24 Se 0.85274100410771 0.25000000000000 0.03134578016882 78.960 *25 Se 0.61663232626156 0.75000000000000 0.15576634006855 78.960 26 Se 0.38336767373844 0.25000000000000 0.84423365993145 78.960 27 Se 0.11663232626156 0.75000000000000 0.34423365993145 78.960 28 Se 0.88336767373844 0.25000000000000 0.65576634006855 78.960 *29 Se 0.60512001176060 0.75000000000000 0.94670863967574 78.960 30 Se 0.39487998823940 0.25000000000000 0.05329136032426 78.960 31 Se 0.10512001176060 0.75000000000000 0.55329136032426 78.960 32 Se 0.89487998823940 0.25000000000000 0.44670863967574 78.960 33 Se 0.11424972907125 0.25000000000000 0.15142091532826 78.960 34 Se 0.88575027092875 0.75000000000000 0.84857908467173 78.960 35 Se 0.13755129700233 0.25000000000000 0.75148459829423 78.960 36 Se 0.38575027092875 0.75000000000000 0.65142091532827 78.960 *37 Cd 0.07432587997345 0.25000000000000 0.62867352474963 112.411 38 Cd 0.92567412002655 0.75000000000000 0.37132647525037 112.411 39 Cd 0.57432587997345 0.25000000000000 0.87132647525037 112.411 40 Cd 0.42567412002655 0.75000000000000 0.12867352474963 112.411 *41 Cd 0.81764844372094 0.25000000000000 0.78340751973269 112.411 42 Cd 0.18235155627906 0.75000000000000 0.21659248026731 112.411 43 Cd 0.31764844372094 0.25000000000000 0.71659248026731 112.411 44 Cd 0.68235155627906 0.75000000000000 0.28340751973269 112.411 *45 Cd 0.70709929424743 0.25000000000000 0.46391724386220 112.411 46 Cd 0.29290070575257 0.75000000000000 0.53608275613780 112.411 47 Cd 0.20709929424742 0.25000000000000 0.03608275613780 112.411 48 Cd 0.79290070575257 0.75000000000000 0.96391724386220 112.411 -------------------------------- unit cell --------------------------------- Lattice vectors: a 13.943233390000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.242004610000000 0.000000000000000 c 0.000000000000000 0.000000000000000 20.122599569999998 Atomic positions (fractional): *1 Na 0.77760989836552 0.25000000000000 0.16750713028160 22.990 > 1 2 Na 0.22239010163448 0.75000000000000 0.83249286971841 22.990 > 2 3 Na 0.27760989836552 0.25000000000000 0.33249286971841 22.990 > 3 4 Na 0.72239010163448 0.75000000000000 0.66750713028159 22.990 > 4 *5 Na 0.61514463189021 0.25000000000000 0.05167295064573 22.990 > 5 6 Na 0.38485536810979 0.75000000000000 0.94832704935427 22.990 > 6 7 Na 0.11514463189021 0.25000000000000 0.44832704935427 22.990 > 7 8 Na 0.88485536810979 0.75000000000000 0.55167295064573 22.990 > 8 *9 Na 0.50626590781752 0.25000000000000 0.58036058780475 22.990 > 9 10 Na 0.49373409218248 0.75000000000000 0.41963941219524 22.990 > 10 11 Na 0.00626590781752 0.25000000000000 0.91963941219525 22.990 > 11 12 Na 0.99373409218248 0.75000000000000 0.08036058780475 22.990 > 12 *13 Na 0.00266529839443 0.25000000000000 0.26914270222501 22.990 > 13 14 Na 0.99733470160557 0.75000000000000 0.73085729777499 22.990 > 14 15 Na 0.50266529839443 0.25000000000000 0.23085729777500 22.990 > 15 16 Na 0.49733470160557 0.75000000000000 0.76914270222501 22.990 > 16 *17 Se 0.61424972907125 0.25000000000000 0.34857908467173 78.960 > 17 *18 Se 0.86244870299767 0.75000000000000 0.24851540170577 78.960 > 18 19 Se 0.36244870299767 0.75000000000000 0.25148459829423 78.960 > 19 20 Se 0.63755129700233 0.25000000000000 0.74851540170577 78.960 > 20 *21 Se 0.64725899589229 0.75000000000000 0.53134578016882 78.960 > 21 22 Se 0.35274100410771 0.25000000000000 0.46865421983118 78.960 > 22 23 Se 0.14725899589229 0.75000000000000 0.96865421983118 78.960 > 23 24 Se 0.85274100410771 0.25000000000000 0.03134578016882 78.960 > 24 *25 Se 0.61663232626156 0.75000000000000 0.15576634006855 78.960 > 25 26 Se 0.38336767373844 0.25000000000000 0.84423365993145 78.960 > 26 27 Se 0.11663232626156 0.75000000000000 0.34423365993145 78.960 > 27 28 Se 0.88336767373844 0.25000000000000 0.65576634006855 78.960 > 28 *29 Se 0.60512001176060 0.75000000000000 0.94670863967574 78.960 > 29 30 Se 0.39487998823940 0.25000000000000 0.05329136032426 78.960 > 30 31 Se 0.10512001176060 0.75000000000000 0.55329136032426 78.960 > 31 32 Se 0.89487998823940 0.25000000000000 0.44670863967574 78.960 > 32 33 Se 0.11424972907125 0.25000000000000 0.15142091532826 78.960 > 33 34 Se 0.88575027092875 0.75000000000000 0.84857908467173 78.960 > 34 35 Se 0.13755129700233 0.25000000000000 0.75148459829423 78.960 > 35 36 Se 0.38575027092875 0.75000000000000 0.65142091532827 78.960 > 36 *37 Cd 0.07432587997345 0.25000000000000 0.62867352474963 112.411 > 37 38 Cd 0.92567412002655 0.75000000000000 0.37132647525037 112.411 > 38 39 Cd 0.57432587997345 0.25000000000000 0.87132647525037 112.411 > 39 40 Cd 0.42567412002655 0.75000000000000 0.12867352474963 112.411 > 40 *41 Cd 0.81764844372094 0.25000000000000 0.78340751973269 112.411 > 41 42 Cd 0.18235155627906 0.75000000000000 0.21659248026731 112.411 > 42 43 Cd 0.31764844372094 0.25000000000000 0.71659248026731 112.411 > 43 44 Cd 0.68235155627906 0.75000000000000 0.28340751973269 112.411 > 44 *45 Cd 0.70709929424743 0.25000000000000 0.46391724386220 112.411 > 45 46 Cd 0.29290070575257 0.75000000000000 0.53608275613780 112.411 > 46 47 Cd 0.20709929424742 0.25000000000000 0.03608275613780 112.411 > 47 48 Cd 0.79290070575257 0.75000000000000 0.96391724386220 112.411 > 48 -------------------------------- super cell -------------------------------- Lattice vectors: a 13.943233390000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.726013830000001 0.000000000000000 c 0.000000000000000 0.000000000000000 20.122599569999998 Atomic positions (fractional): *1 Na 0.77760989836552 0.08333333333333 0.16750713028160 22.990 > 1 2 Na 0.77760989836552 0.41666666666667 0.16750713028160 22.990 > 1 3 Na 0.77760989836552 0.75000000000000 0.16750713028160 22.990 > 1 4 Na 0.22239010163448 0.25000000000000 0.83249286971841 22.990 > 2 5 Na 0.22239010163448 0.58333333333333 0.83249286971841 22.990 > 2 6 Na 0.22239010163448 0.91666666666667 0.83249286971841 22.990 > 2 7 Na 0.27760989836552 0.08333333333333 0.33249286971841 22.990 > 3 8 Na 0.27760989836552 0.41666666666667 0.33249286971841 22.990 > 3 9 Na 0.27760989836552 0.75000000000000 0.33249286971841 22.990 > 3 10 Na 0.72239010163448 0.25000000000000 0.66750713028159 22.990 > 4 11 Na 0.72239010163448 0.58333333333333 0.66750713028159 22.990 > 4 12 Na 0.72239010163448 0.91666666666667 0.66750713028159 22.990 > 4 *13 Na 0.61514463189021 0.08333333333333 0.05167295064573 22.990 > 5 14 Na 0.61514463189021 0.41666666666667 0.05167295064573 22.990 > 5 15 Na 0.61514463189021 0.75000000000000 0.05167295064573 22.990 > 5 16 Na 0.38485536810979 0.25000000000000 0.94832704935427 22.990 > 6 17 Na 0.38485536810979 0.58333333333333 0.94832704935427 22.990 > 6 18 Na 0.38485536810979 0.91666666666667 0.94832704935427 22.990 > 6 19 Na 0.11514463189021 0.08333333333333 0.44832704935427 22.990 > 7 20 Na 0.11514463189021 0.41666666666667 0.44832704935427 22.990 > 7 21 Na 0.11514463189021 0.75000000000000 0.44832704935427 22.990 > 7 22 Na 0.88485536810979 0.25000000000000 0.55167295064573 22.990 > 8 23 Na 0.88485536810979 0.58333333333333 0.55167295064573 22.990 > 8 24 Na 0.88485536810979 0.91666666666667 0.55167295064573 22.990 > 8 *25 Na 0.50626590781752 0.08333333333333 0.58036058780475 22.990 > 9 26 Na 0.50626590781752 0.41666666666667 0.58036058780475 22.990 > 9 27 Na 0.50626590781752 0.75000000000000 0.58036058780475 22.990 > 9 28 Na 0.49373409218248 0.25000000000000 0.41963941219524 22.990 > 10 29 Na 0.49373409218248 0.58333333333333 0.41963941219524 22.990 > 10 30 Na 0.49373409218248 0.91666666666667 0.41963941219524 22.990 > 10 31 Na 0.00626590781752 0.08333333333333 0.91963941219525 22.990 > 11 32 Na 0.00626590781752 0.41666666666667 0.91963941219525 22.990 > 11 33 Na 0.00626590781752 0.75000000000000 0.91963941219525 22.990 > 11 34 Na 0.99373409218248 0.25000000000000 0.08036058780475 22.990 > 12 35 Na 0.99373409218248 0.58333333333333 0.08036058780475 22.990 > 12 36 Na 0.99373409218248 0.91666666666667 0.08036058780475 22.990 > 12 *37 Na 0.00266529839443 0.08333333333333 0.26914270222501 22.990 > 13 38 Na 0.00266529839443 0.41666666666667 0.26914270222501 22.990 > 13 39 Na 0.00266529839443 0.75000000000000 0.26914270222501 22.990 > 13 40 Na 0.99733470160557 0.25000000000000 0.73085729777499 22.990 > 14 41 Na 0.99733470160557 0.58333333333333 0.73085729777499 22.990 > 14 42 Na 0.99733470160557 0.91666666666667 0.73085729777499 22.990 > 14 43 Na 0.50266529839443 0.08333333333333 0.23085729777500 22.990 > 15 44 Na 0.50266529839443 0.41666666666667 0.23085729777500 22.990 > 15 45 Na 0.50266529839443 0.75000000000000 0.23085729777500 22.990 > 15 46 Na 0.49733470160557 0.25000000000000 0.76914270222501 22.990 > 16 47 Na 0.49733470160557 0.58333333333333 0.76914270222501 22.990 > 16 48 Na 0.49733470160557 0.91666666666667 0.76914270222501 22.990 > 16 *49 Se 0.61424972907125 0.08333333333333 0.34857908467173 78.960 > 17 50 Se 0.61424972907125 0.41666666666667 0.34857908467173 78.960 > 17 51 Se 0.61424972907125 0.75000000000000 0.34857908467173 78.960 > 17 *52 Se 0.86244870299767 0.25000000000000 0.24851540170577 78.960 > 18 53 Se 0.86244870299767 0.58333333333333 0.24851540170577 78.960 > 18 54 Se 0.86244870299767 0.91666666666667 0.24851540170577 78.960 > 18 55 Se 0.36244870299767 0.25000000000000 0.25148459829423 78.960 > 19 56 Se 0.36244870299767 0.58333333333333 0.25148459829423 78.960 > 19 57 Se 0.36244870299767 0.91666666666667 0.25148459829423 78.960 > 19 58 Se 0.63755129700233 0.08333333333333 0.74851540170577 78.960 > 20 59 Se 0.63755129700233 0.41666666666667 0.74851540170577 78.960 > 20 60 Se 0.63755129700233 0.75000000000000 0.74851540170577 78.960 > 20 *61 Se 0.64725899589229 0.25000000000000 0.53134578016882 78.960 > 21 62 Se 0.64725899589229 0.58333333333333 0.53134578016882 78.960 > 21 63 Se 0.64725899589229 0.91666666666667 0.53134578016882 78.960 > 21 64 Se 0.35274100410771 0.08333333333333 0.46865421983118 78.960 > 22 65 Se 0.35274100410771 0.41666666666667 0.46865421983118 78.960 > 22 66 Se 0.35274100410771 0.75000000000000 0.46865421983118 78.960 > 22 67 Se 0.14725899589229 0.25000000000000 0.96865421983118 78.960 > 23 68 Se 0.14725899589229 0.58333333333333 0.96865421983118 78.960 > 23 69 Se 0.14725899589229 0.91666666666667 0.96865421983118 78.960 > 23 70 Se 0.85274100410771 0.08333333333333 0.03134578016882 78.960 > 24 71 Se 0.85274100410771 0.41666666666667 0.03134578016882 78.960 > 24 72 Se 0.85274100410771 0.75000000000000 0.03134578016882 78.960 > 24 *73 Se 0.61663232626156 0.25000000000000 0.15576634006855 78.960 > 25 74 Se 0.61663232626156 0.58333333333333 0.15576634006855 78.960 > 25 75 Se 0.61663232626156 0.91666666666667 0.15576634006855 78.960 > 25 76 Se 0.38336767373844 0.08333333333333 0.84423365993145 78.960 > 26 77 Se 0.38336767373844 0.41666666666667 0.84423365993145 78.960 > 26 78 Se 0.38336767373844 0.75000000000000 0.84423365993145 78.960 > 26 79 Se 0.11663232626156 0.25000000000000 0.34423365993145 78.960 > 27 80 Se 0.11663232626156 0.58333333333333 0.34423365993145 78.960 > 27 81 Se 0.11663232626156 0.91666666666667 0.34423365993145 78.960 > 27 82 Se 0.88336767373844 0.08333333333333 0.65576634006855 78.960 > 28 83 Se 0.88336767373844 0.41666666666667 0.65576634006855 78.960 > 28 84 Se 0.88336767373844 0.75000000000000 0.65576634006855 78.960 > 28 *85 Se 0.60512001176060 0.25000000000000 0.94670863967574 78.960 > 29 86 Se 0.60512001176060 0.58333333333333 0.94670863967574 78.960 > 29 87 Se 0.60512001176060 0.91666666666667 0.94670863967574 78.960 > 29 88 Se 0.39487998823940 0.08333333333333 0.05329136032426 78.960 > 30 89 Se 0.39487998823940 0.41666666666667 0.05329136032426 78.960 > 30 90 Se 0.39487998823940 0.75000000000000 0.05329136032426 78.960 > 30 91 Se 0.10512001176060 0.25000000000000 0.55329136032426 78.960 > 31 92 Se 0.10512001176060 0.58333333333333 0.55329136032426 78.960 > 31 93 Se 0.10512001176060 0.91666666666667 0.55329136032426 78.960 > 31 94 Se 0.89487998823940 0.08333333333333 0.44670863967574 78.960 > 32 95 Se 0.89487998823940 0.41666666666667 0.44670863967574 78.960 > 32 96 Se 0.89487998823940 0.75000000000000 0.44670863967574 78.960 > 32 97 Se 0.11424972907125 0.08333333333333 0.15142091532826 78.960 > 33 98 Se 0.11424972907125 0.41666666666667 0.15142091532826 78.960 > 33 99 Se 0.11424972907125 0.75000000000000 0.15142091532826 78.960 > 33 100 Se 0.88575027092875 0.25000000000000 0.84857908467173 78.960 > 34 101 Se 0.88575027092875 0.58333333333333 0.84857908467173 78.960 > 34 102 Se 0.88575027092875 0.91666666666667 0.84857908467173 78.960 > 34 103 Se 0.13755129700233 0.08333333333333 0.75148459829423 78.960 > 35 104 Se 0.13755129700233 0.41666666666667 0.75148459829423 78.960 > 35 105 Se 0.13755129700233 0.75000000000000 0.75148459829423 78.960 > 35 106 Se 0.38575027092875 0.25000000000000 0.65142091532827 78.960 > 36 107 Se 0.38575027092875 0.58333333333333 0.65142091532827 78.960 > 36 108 Se 0.38575027092875 0.91666666666667 0.65142091532827 78.960 > 36 *109 Cd 0.07432587997345 0.08333333333333 0.62867352474963 112.411 > 37 110 Cd 0.07432587997345 0.41666666666667 0.62867352474963 112.411 > 37 111 Cd 0.07432587997345 0.75000000000000 0.62867352474963 112.411 > 37 112 Cd 0.92567412002655 0.25000000000000 0.37132647525037 112.411 > 38 113 Cd 0.92567412002655 0.58333333333333 0.37132647525037 112.411 > 38 114 Cd 0.92567412002655 0.91666666666667 0.37132647525037 112.411 > 38 115 Cd 0.57432587997345 0.08333333333333 0.87132647525037 112.411 > 39 116 Cd 0.57432587997345 0.41666666666667 0.87132647525037 112.411 > 39 117 Cd 0.57432587997345 0.75000000000000 0.87132647525037 112.411 > 39 118 Cd 0.42567412002655 0.25000000000000 0.12867352474963 112.411 > 40 119 Cd 0.42567412002655 0.58333333333333 0.12867352474963 112.411 > 40 120 Cd 0.42567412002655 0.91666666666667 0.12867352474963 112.411 > 40 *121 Cd 0.81764844372094 0.08333333333333 0.78340751973269 112.411 > 41 122 Cd 0.81764844372094 0.41666666666667 0.78340751973269 112.411 > 41 123 Cd 0.81764844372094 0.75000000000000 0.78340751973269 112.411 > 41 124 Cd 0.18235155627906 0.25000000000000 0.21659248026731 112.411 > 42 125 Cd 0.18235155627906 0.58333333333333 0.21659248026731 112.411 > 42 126 Cd 0.18235155627906 0.91666666666667 0.21659248026731 112.411 > 42 127 Cd 0.31764844372094 0.08333333333333 0.71659248026731 112.411 > 43 128 Cd 0.31764844372094 0.41666666666667 0.71659248026731 112.411 > 43 129 Cd 0.31764844372094 0.75000000000000 0.71659248026731 112.411 > 43 130 Cd 0.68235155627906 0.25000000000000 0.28340751973269 112.411 > 44 131 Cd 0.68235155627906 0.58333333333333 0.28340751973269 112.411 > 44 132 Cd 0.68235155627906 0.91666666666667 0.28340751973269 112.411 > 44 *133 Cd 0.70709929424743 0.08333333333333 0.46391724386220 112.411 > 45 134 Cd 0.70709929424743 0.41666666666667 0.46391724386220 112.411 > 45 135 Cd 0.70709929424743 0.75000000000000 0.46391724386220 112.411 > 45 136 Cd 0.29290070575257 0.25000000000000 0.53608275613780 112.411 > 46 137 Cd 0.29290070575257 0.58333333333333 0.53608275613780 112.411 > 46 138 Cd 0.29290070575257 0.91666666666667 0.53608275613780 112.411 > 46 139 Cd 0.20709929424742 0.08333333333333 0.03608275613780 112.411 > 47 140 Cd 0.20709929424742 0.41666666666667 0.03608275613780 112.411 > 47 141 Cd 0.20709929424742 0.75000000000000 0.03608275613780 112.411 > 47 142 Cd 0.79290070575257 0.25000000000000 0.96391724386220 112.411 > 48 143 Cd 0.79290070575257 0.58333333333333 0.96391724386220 112.411 > 48 144 Cd 0.79290070575257 0.91666666666667 0.96391724386220 112.411 > 48 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.9115815 0.0000000 0.0000000 0.0000000 9.2136976 0.0000000 0.0000000 0.0000000 7.6727909 -------------------------- Born effective charges -------------------------- 1 Na 1.2337131 0.0000000 0.0584062 0.0000000 1.2113079 0.0000000 -0.0627145 0.0000000 1.3569523 2 Na 1.2337131 0.0000000 0.0584062 0.0000000 1.2113079 0.0000000 -0.0627145 0.0000000 1.3569523 3 Na 1.2337131 0.0000000 -0.0584062 0.0000000 1.2113079 0.0000000 0.0627145 0.0000000 1.3569523 4 Na 1.2337131 0.0000000 -0.0584062 0.0000000 1.2113079 0.0000000 0.0627145 0.0000000 1.3569523 5 Na 1.1278997 0.0000000 -0.2760947 0.0000000 1.2845366 0.0000000 -0.2717333 0.0000000 1.5517831 6 Na 1.1278997 0.0000000 -0.2760947 0.0000000 1.2845366 0.0000000 -0.2717333 0.0000000 1.5517831 7 Na 1.1278997 0.0000000 0.2760947 0.0000000 1.2845366 0.0000000 0.2717333 0.0000000 1.5517831 8 Na 1.1278997 0.0000000 0.2760947 0.0000000 1.2845366 0.0000000 0.2717333 0.0000000 1.5517831 9 Na 1.6245228 0.0000000 -0.0683895 0.0000000 1.3769752 0.0000000 -0.4710411 0.0000000 1.2297084 10 Na 1.6245228 0.0000000 -0.0683895 0.0000000 1.3769752 0.0000000 -0.4710411 0.0000000 1.2297084 11 Na 1.6245228 0.0000000 0.0683895 0.0000000 1.3769752 0.0000000 0.4710411 0.0000000 1.2297084 12 Na 1.6245228 0.0000000 0.0683895 0.0000000 1.3769752 0.0000000 0.4710411 0.0000000 1.2297084 13 Na 1.2279652 0.0000000 -0.1460119 0.0000000 1.2004963 0.0000000 -0.1802285 0.0000000 0.8567266 14 Na 1.2279652 0.0000000 -0.1460119 0.0000000 1.2004963 0.0000000 -0.1802285 0.0000000 0.8567266 15 Na 1.2279652 0.0000000 0.1460119 0.0000000 1.2004963 0.0000000 0.1802285 0.0000000 0.8567266 16 Na 1.2279652 0.0000000 0.1460119 0.0000000 1.2004963 0.0000000 0.1802285 0.0000000 0.8567266 17 Se -1.6340422 0.0000000 -0.4124790 0.0000000 -3.0196483 0.0000000 0.0085247 0.0000000 -2.3111962 18 Se -2.7408793 0.0000000 -0.7639052 0.0000000 -1.4031076 0.0000000 -0.2726253 0.0000000 -2.0947065 19 Se -2.7408793 0.0000000 0.7639052 0.0000000 -1.4031076 0.0000000 0.2726253 0.0000000 -2.0947065 20 Se -2.7408793 0.0000000 0.7639052 0.0000000 -1.4031076 0.0000000 0.2726253 0.0000000 -2.0947065 21 Se -2.0117483 0.0000000 0.0137361 0.0000000 -3.2787806 0.0000000 0.3688557 0.0000000 -2.1757437 22 Se -2.0117483 0.0000000 0.0137361 0.0000000 -3.2787806 0.0000000 0.3688557 0.0000000 -2.1757437 23 Se -2.0117483 0.0000000 -0.0137361 0.0000000 -3.2787806 0.0000000 -0.3688557 0.0000000 -2.1757437 24 Se -2.0117483 0.0000000 -0.0137361 0.0000000 -3.2787806 0.0000000 -0.3688557 0.0000000 -2.1757437 25 Se -3.0054238 0.0000000 -0.6915593 0.0000000 -1.7393670 0.0000000 -0.3619481 0.0000000 -2.4348856 26 Se -3.0054238 0.0000000 -0.6915593 0.0000000 -1.7393670 0.0000000 -0.3619481 0.0000000 -2.4348856 27 Se -3.0054238 0.0000000 0.6915593 0.0000000 -1.7393670 0.0000000 0.3619481 0.0000000 -2.4348856 28 Se -3.0054238 0.0000000 0.6915593 0.0000000 -1.7393670 0.0000000 0.3619481 0.0000000 -2.4348856 29 Se -2.1676818 0.0000000 -0.2132072 0.0000000 -2.9415322 0.0000000 -0.3301088 0.0000000 -1.8883175 30 Se -2.1676818 0.0000000 -0.2132072 0.0000000 -2.9415322 0.0000000 -0.3301088 0.0000000 -1.8883175 31 Se -2.1676818 0.0000000 0.2132072 0.0000000 -2.9415322 0.0000000 0.3301088 0.0000000 -1.8883175 32 Se -2.1676818 0.0000000 0.2132072 0.0000000 -2.9415322 0.0000000 0.3301088 0.0000000 -1.8883175 33 Se -1.6340422 0.0000000 0.4124790 0.0000000 -3.0196483 0.0000000 -0.0085247 0.0000000 -2.3111962 34 Se -1.6340422 0.0000000 0.4124790 0.0000000 -3.0196483 0.0000000 -0.0085247 0.0000000 -2.3111962 35 Se -2.7408793 0.0000000 -0.7639052 0.0000000 -1.4031076 0.0000000 -0.2726253 0.0000000 -2.0947065 36 Se -1.6340422 0.0000000 -0.4124790 0.0000000 -3.0196483 0.0000000 0.0085247 0.0000000 -2.3111962 37 Cd 2.1549817 0.0000000 0.4552626 0.0000000 2.4077684 0.0000000 -0.2628897 0.0000000 1.9328350 38 Cd 2.1549817 0.0000000 0.4552626 0.0000000 2.4077684 0.0000000 -0.2628897 0.0000000 1.9328350 39 Cd 2.1549817 0.0000000 -0.4552626 0.0000000 2.4077684 0.0000000 0.2628897 0.0000000 1.9328350 40 Cd 2.1549817 0.0000000 -0.4552626 0.0000000 2.4077684 0.0000000 0.2628897 0.0000000 1.9328350 41 Cd 2.0804903 0.0000000 -0.4585402 0.0000000 2.4434662 0.0000000 -0.1085349 0.0000000 1.9819835 42 Cd 2.0804903 0.0000000 -0.4585402 0.0000000 2.4434662 0.0000000 -0.1085349 0.0000000 1.9819835 43 Cd 2.0804903 0.0000000 0.4585402 0.0000000 2.4434662 0.0000000 0.1085349 0.0000000 1.9819835 44 Cd 2.0804903 0.0000000 0.4585402 0.0000000 2.4434662 0.0000000 0.1085349 0.0000000 1.9819835 45 Cd 2.1102025 0.0000000 0.2236417 0.0000000 2.4578849 0.0000000 -0.0629102 0.0000000 1.9948605 46 Cd 2.1102025 0.0000000 0.2236417 0.0000000 2.4578849 0.0000000 -0.0629102 0.0000000 1.9948605 47 Cd 2.1102025 0.0000000 -0.2236417 0.0000000 2.4578849 0.0000000 0.0629102 0.0000000 1.9948605 48 Cd 2.1102025 0.0000000 -0.2236417 0.0000000 2.4578849 0.0000000 0.0629102 0.0000000 1.9948605 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 31464/31464 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4176 Number of blocks in projector: 4176 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: 1152 Use submatrix version of eigh solver. (1) Block: 500 / 1152 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1000 / 1152 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1152 / 1152 (1) 132 eigenvectors found. (1) Complementary block size: 68 (1) Compute compressed projector. (1) Use standard solver. (1) 44 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 624 Use submatrix version of eigh solver. (1) Block: 500 / 624 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 624 / 624 (1) 115 eigenvectors found. (1) Complementary block size: 21 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 624 Use submatrix version of eigh solver. (1) Block: 500 / 624 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 624 / 624 (1) 115 eigenvectors found. (1) Complementary block size: 21 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 624 Use submatrix version of eigh solver. (1) Block: 500 / 624 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 624 / 624 (1) 115 eigenvectors found. (1) Complementary block size: 21 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 250 eigenvectors found. (2) Block: 500 / 576 (2) 250 eigenvectors found. (2) Block: 576 / 576 (2) 76 eigenvectors found. (1) 576 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 250 eigenvectors found. (2) Block: 500 / 576 (2) 250 eigenvectors found. (2) Block: 576 / 576 (2) 76 eigenvectors found. (1) 576 eigenvectors found. Tree of FC basis block matrices: - (4176, 4116), data: False |-- (576, 576), data: False |-- (576, 576), data: False |-- (76, 76), data: True |-- (250, 250), data: True |-- (250, 250), data: True |-- (576, 576), data: False |-- (576, 576), data: False |-- (76, 76), data: True |-- (250, 250), data: True |-- (250, 250), data: True |-- (624, 612), data: False |-- (624, 9), data: (624, 21) @ (21, 9) |-- (124, 115), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (624, 612), data: False |-- (624, 9), data: (624, 21) @ (21, 9) |-- (124, 115), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (624, 612), data: False |-- (624, 9), data: (624, 21) @ (21, 9) |-- (124, 115), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (1152, 1128), data: False |-- (1152, 44), data: (1152, 68) @ (68, 44) |-- (152, 132), data: True |-- (500, 476), data: False |-- (500, 18), data: (500, 42) @ (42, 18) |-- (250, 232), data: True |-- (250, 226), data: True |-- (500, 476), data: False |-- (500, 24), data: (500, 48) @ (48, 24) |-- (250, 226), data: True |-- (250, 226), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 720 - Time: 2.101 Solver_block: 200 / 720 - Time: 1.750 Solver_block: 300 / 720 - Time: 1.820 Solver_block: 400 / 720 - Time: 1.539 Solver_block: 500 / 720 - Time: 2.872 Solver_block: 600 / 720 - Time: 2.095 Solver_block: 700 / 720 - Time: 1.935 Solver_block: 720 / 720 - Time: 0.588 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 15.383 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 31464/31464 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 4176 Number of blocks in projector: 4176 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: 1152 Use submatrix version of eigh solver. (1) Block: 500 / 1152 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 226 eigenvectors found. (2) Complementary block size: 48 (2) Compute compressed projector. (2) Use standard solver. (2) 24 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1000 / 1152 (2) Block: 250 / 500 (2) 226 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 42 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 476 eigenvectors found. (1) Block: 1152 / 1152 (1) 132 eigenvectors found. (1) Complementary block size: 68 (1) Compute compressed projector. (1) Use standard solver. (1) 44 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 624 Use submatrix version of eigh solver. (1) Block: 500 / 624 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 624 / 624 (1) 115 eigenvectors found. (1) Complementary block size: 21 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 624 Use submatrix version of eigh solver. (1) Block: 500 / 624 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 624 / 624 (1) 115 eigenvectors found. (1) Complementary block size: 21 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 624 Use submatrix version of eigh solver. (1) Block: 500 / 624 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 624 / 624 (1) 115 eigenvectors found. (1) Complementary block size: 21 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 5 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 250 eigenvectors found. (2) Block: 500 / 576 (2) 250 eigenvectors found. (2) Block: 576 / 576 (2) 76 eigenvectors found. (1) 576 eigenvectors found. --- Eigsh_solver_block: 6 / 6 --- Block_size: 576 Use submatrix version of eigh solver. (1) Block: 576 / 576 (2) Block: 250 / 576 (2) 250 eigenvectors found. (2) Block: 500 / 576 (2) 250 eigenvectors found. (2) Block: 576 / 576 (2) 76 eigenvectors found. (1) 576 eigenvectors found. Tree of FC basis block matrices: - (4176, 4116), data: False |-- (576, 576), data: False |-- (576, 576), data: False |-- (76, 76), data: True |-- (250, 250), data: True |-- (250, 250), data: True |-- (576, 576), data: False |-- (576, 576), data: False |-- (76, 76), data: True |-- (250, 250), data: True |-- (250, 250), data: True |-- (624, 612), data: False |-- (624, 9), data: (624, 21) @ (21, 9) |-- (124, 115), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (624, 612), data: False |-- (624, 9), data: (624, 21) @ (21, 9) |-- (124, 115), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (624, 612), data: False |-- (624, 9), data: (624, 21) @ (21, 9) |-- (124, 115), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True |-- (1152, 1128), data: False |-- (1152, 44), data: (1152, 68) @ (68, 44) |-- (152, 132), data: True |-- (500, 476), data: False |-- (500, 18), data: (500, 42) @ (42, 18) |-- (250, 232), data: True |-- (250, 226), data: True |-- (500, 476), data: False |-- (500, 24), data: (500, 48) @ (48, 24) |-- (250, 226), data: True |-- (250, 226), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:36:10]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:36:11]------------------------- 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 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.943233390000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.242004610000000 0.000000000000000 c 0.000000000000000 0.000000000000000 20.122599569999998 Atomic positions (fractional): 1 Na 0.77760989836552 0.25000000000000 0.16750713028160 22.990 2 Na 0.22239010163448 0.75000000000000 0.83249286971841 22.990 3 Na 0.27760989836552 0.25000000000000 0.33249286971841 22.990 4 Na 0.72239010163448 0.75000000000000 0.66750713028159 22.990 5 Na 0.61514463189021 0.25000000000000 0.05167295064573 22.990 6 Na 0.38485536810979 0.75000000000000 0.94832704935427 22.990 7 Na 0.11514463189021 0.25000000000000 0.44832704935427 22.990 8 Na 0.88485536810979 0.75000000000000 0.55167295064573 22.990 9 Na 0.50626590781752 0.25000000000000 0.58036058780475 22.990 10 Na 0.49373409218248 0.75000000000000 0.41963941219524 22.990 11 Na 0.00626590781752 0.25000000000000 0.91963941219525 22.990 12 Na 0.99373409218248 0.75000000000000 0.08036058780475 22.990 13 Na 0.00266529839443 0.25000000000000 0.26914270222501 22.990 14 Na 0.99733470160557 0.75000000000000 0.73085729777499 22.990 15 Na 0.50266529839443 0.25000000000000 0.23085729777500 22.990 16 Na 0.49733470160557 0.75000000000000 0.76914270222501 22.990 17 Se 0.61424972907125 0.25000000000000 0.34857908467173 78.960 18 Se 0.86244870299767 0.75000000000000 0.24851540170577 78.960 19 Se 0.36244870299767 0.75000000000000 0.25148459829423 78.960 20 Se 0.63755129700233 0.25000000000000 0.74851540170577 78.960 21 Se 0.64725899589229 0.75000000000000 0.53134578016882 78.960 22 Se 0.35274100410771 0.25000000000000 0.46865421983118 78.960 23 Se 0.14725899589229 0.75000000000000 0.96865421983118 78.960 24 Se 0.85274100410771 0.25000000000000 0.03134578016882 78.960 25 Se 0.61663232626156 0.75000000000000 0.15576634006855 78.960 26 Se 0.38336767373844 0.25000000000000 0.84423365993145 78.960 27 Se 0.11663232626156 0.75000000000000 0.34423365993145 78.960 28 Se 0.88336767373844 0.25000000000000 0.65576634006855 78.960 29 Se 0.60512001176060 0.75000000000000 0.94670863967574 78.960 30 Se 0.39487998823940 0.25000000000000 0.05329136032426 78.960 31 Se 0.10512001176060 0.75000000000000 0.55329136032426 78.960 32 Se 0.89487998823940 0.25000000000000 0.44670863967574 78.960 33 Se 0.11424972907125 0.25000000000000 0.15142091532826 78.960 34 Se 0.88575027092875 0.75000000000000 0.84857908467173 78.960 35 Se 0.13755129700233 0.25000000000000 0.75148459829423 78.960 36 Se 0.38575027092875 0.75000000000000 0.65142091532827 78.960 37 Cd 0.07432587997345 0.25000000000000 0.62867352474963 112.411 38 Cd 0.92567412002655 0.75000000000000 0.37132647525037 112.411 39 Cd 0.57432587997345 0.25000000000000 0.87132647525037 112.411 40 Cd 0.42567412002655 0.75000000000000 0.12867352474963 112.411 41 Cd 0.81764844372094 0.25000000000000 0.78340751973269 112.411 42 Cd 0.18235155627906 0.75000000000000 0.21659248026731 112.411 43 Cd 0.31764844372094 0.25000000000000 0.71659248026731 112.411 44 Cd 0.68235155627906 0.75000000000000 0.28340751973269 112.411 45 Cd 0.70709929424743 0.25000000000000 0.46391724386220 112.411 46 Cd 0.29290070575257 0.75000000000000 0.53608275613780 112.411 47 Cd 0.20709929424742 0.25000000000000 0.03608275613780 112.411 48 Cd 0.79290070575257 0.75000000000000 0.96391724386220 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.943233390000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.726013830000001 0.000000000000000 c 0.000000000000000 0.000000000000000 20.122599569999998 Atomic positions (fractional): 1 Na 0.77760989836552 0.08333333333333 0.16750713028160 22.990 > 1 2 Na 0.77760989836552 0.41666666666667 0.16750713028160 22.990 > 1 3 Na 0.77760989836552 0.75000000000000 0.16750713028160 22.990 > 1 4 Na 0.22239010163448 0.25000000000000 0.83249286971841 22.990 > 4 5 Na 0.22239010163448 0.58333333333333 0.83249286971841 22.990 > 4 6 Na 0.22239010163448 0.91666666666667 0.83249286971841 22.990 > 4 7 Na 0.27760989836552 0.08333333333333 0.33249286971841 22.990 > 7 8 Na 0.27760989836552 0.41666666666667 0.33249286971841 22.990 > 7 9 Na 0.27760989836552 0.75000000000000 0.33249286971841 22.990 > 7 10 Na 0.72239010163448 0.25000000000000 0.66750713028159 22.990 > 10 11 Na 0.72239010163448 0.58333333333333 0.66750713028159 22.990 > 10 12 Na 0.72239010163448 0.91666666666667 0.66750713028159 22.990 > 10 13 Na 0.61514463189021 0.08333333333333 0.05167295064573 22.990 > 13 14 Na 0.61514463189021 0.41666666666667 0.05167295064573 22.990 > 13 15 Na 0.61514463189021 0.75000000000000 0.05167295064573 22.990 > 13 16 Na 0.38485536810979 0.25000000000000 0.94832704935427 22.990 > 16 17 Na 0.38485536810979 0.58333333333333 0.94832704935427 22.990 > 16 18 Na 0.38485536810979 0.91666666666667 0.94832704935427 22.990 > 16 19 Na 0.11514463189021 0.08333333333333 0.44832704935427 22.990 > 19 20 Na 0.11514463189021 0.41666666666667 0.44832704935427 22.990 > 19 21 Na 0.11514463189021 0.75000000000000 0.44832704935427 22.990 > 19 22 Na 0.88485536810979 0.25000000000000 0.55167295064573 22.990 > 22 23 Na 0.88485536810979 0.58333333333333 0.55167295064573 22.990 > 22 24 Na 0.88485536810979 0.91666666666667 0.55167295064573 22.990 > 22 25 Na 0.50626590781752 0.08333333333333 0.58036058780475 22.990 > 25 26 Na 0.50626590781752 0.41666666666667 0.58036058780475 22.990 > 25 27 Na 0.50626590781752 0.75000000000000 0.58036058780475 22.990 > 25 28 Na 0.49373409218248 0.25000000000000 0.41963941219524 22.990 > 28 29 Na 0.49373409218248 0.58333333333333 0.41963941219524 22.990 > 28 30 Na 0.49373409218248 0.91666666666667 0.41963941219524 22.990 > 28 31 Na 0.00626590781752 0.08333333333333 0.91963941219525 22.990 > 31 32 Na 0.00626590781752 0.41666666666667 0.91963941219525 22.990 > 31 33 Na 0.00626590781752 0.75000000000000 0.91963941219525 22.990 > 31 34 Na 0.99373409218248 0.25000000000000 0.08036058780475 22.990 > 34 35 Na 0.99373409218248 0.58333333333333 0.08036058780475 22.990 > 34 36 Na 0.99373409218248 0.91666666666667 0.08036058780475 22.990 > 34 37 Na 0.00266529839443 0.08333333333333 0.26914270222501 22.990 > 37 38 Na 0.00266529839443 0.41666666666667 0.26914270222501 22.990 > 37 39 Na 0.00266529839443 0.75000000000000 0.26914270222501 22.990 > 37 40 Na 0.99733470160557 0.25000000000000 0.73085729777499 22.990 > 40 41 Na 0.99733470160557 0.58333333333333 0.73085729777499 22.990 > 40 42 Na 0.99733470160557 0.91666666666667 0.73085729777499 22.990 > 40 43 Na 0.50266529839443 0.08333333333333 0.23085729777500 22.990 > 43 44 Na 0.50266529839443 0.41666666666667 0.23085729777500 22.990 > 43 45 Na 0.50266529839443 0.75000000000000 0.23085729777500 22.990 > 43 46 Na 0.49733470160557 0.25000000000000 0.76914270222501 22.990 > 46 47 Na 0.49733470160557 0.58333333333333 0.76914270222501 22.990 > 46 48 Na 0.49733470160557 0.91666666666667 0.76914270222501 22.990 > 46 49 Se 0.61424972907125 0.08333333333333 0.34857908467173 78.960 > 49 50 Se 0.61424972907125 0.41666666666667 0.34857908467173 78.960 > 49 51 Se 0.61424972907125 0.75000000000000 0.34857908467173 78.960 > 49 52 Se 0.86244870299767 0.25000000000000 0.24851540170577 78.960 > 52 53 Se 0.86244870299767 0.58333333333333 0.24851540170577 78.960 > 52 54 Se 0.86244870299767 0.91666666666667 0.24851540170577 78.960 > 52 55 Se 0.36244870299767 0.25000000000000 0.25148459829423 78.960 > 55 56 Se 0.36244870299767 0.58333333333333 0.25148459829423 78.960 > 55 57 Se 0.36244870299767 0.91666666666667 0.25148459829423 78.960 > 55 58 Se 0.63755129700233 0.08333333333333 0.74851540170577 78.960 > 58 59 Se 0.63755129700233 0.41666666666667 0.74851540170577 78.960 > 58 60 Se 0.63755129700233 0.75000000000000 0.74851540170577 78.960 > 58 61 Se 0.64725899589229 0.25000000000000 0.53134578016882 78.960 > 61 62 Se 0.64725899589229 0.58333333333333 0.53134578016882 78.960 > 61 63 Se 0.64725899589229 0.91666666666667 0.53134578016882 78.960 > 61 64 Se 0.35274100410771 0.08333333333333 0.46865421983118 78.960 > 64 65 Se 0.35274100410771 0.41666666666667 0.46865421983118 78.960 > 64 66 Se 0.35274100410771 0.75000000000000 0.46865421983118 78.960 > 64 67 Se 0.14725899589229 0.25000000000000 0.96865421983118 78.960 > 67 68 Se 0.14725899589229 0.58333333333333 0.96865421983118 78.960 > 67 69 Se 0.14725899589229 0.91666666666667 0.96865421983118 78.960 > 67 70 Se 0.85274100410771 0.08333333333333 0.03134578016882 78.960 > 70 71 Se 0.85274100410771 0.41666666666667 0.03134578016882 78.960 > 70 72 Se 0.85274100410771 0.75000000000000 0.03134578016882 78.960 > 70 73 Se 0.61663232626156 0.25000000000000 0.15576634006855 78.960 > 73 74 Se 0.61663232626156 0.58333333333333 0.15576634006855 78.960 > 73 75 Se 0.61663232626156 0.91666666666667 0.15576634006855 78.960 > 73 76 Se 0.38336767373844 0.08333333333333 0.84423365993145 78.960 > 76 77 Se 0.38336767373844 0.41666666666667 0.84423365993145 78.960 > 76 78 Se 0.38336767373844 0.75000000000000 0.84423365993145 78.960 > 76 79 Se 0.11663232626156 0.25000000000000 0.34423365993145 78.960 > 79 80 Se 0.11663232626156 0.58333333333333 0.34423365993145 78.960 > 79 81 Se 0.11663232626156 0.91666666666667 0.34423365993145 78.960 > 79 82 Se 0.88336767373844 0.08333333333333 0.65576634006855 78.960 > 82 83 Se 0.88336767373844 0.41666666666667 0.65576634006855 78.960 > 82 84 Se 0.88336767373844 0.75000000000000 0.65576634006855 78.960 > 82 85 Se 0.60512001176060 0.25000000000000 0.94670863967574 78.960 > 85 86 Se 0.60512001176060 0.58333333333333 0.94670863967574 78.960 > 85 87 Se 0.60512001176060 0.91666666666667 0.94670863967574 78.960 > 85 88 Se 0.39487998823940 0.08333333333333 0.05329136032426 78.960 > 88 89 Se 0.39487998823940 0.41666666666667 0.05329136032426 78.960 > 88 90 Se 0.39487998823940 0.75000000000000 0.05329136032426 78.960 > 88 91 Se 0.10512001176060 0.25000000000000 0.55329136032426 78.960 > 91 92 Se 0.10512001176060 0.58333333333333 0.55329136032426 78.960 > 91 93 Se 0.10512001176060 0.91666666666667 0.55329136032426 78.960 > 91 94 Se 0.89487998823940 0.08333333333333 0.44670863967574 78.960 > 94 95 Se 0.89487998823940 0.41666666666667 0.44670863967574 78.960 > 94 96 Se 0.89487998823940 0.75000000000000 0.44670863967574 78.960 > 94 97 Se 0.11424972907125 0.08333333333333 0.15142091532826 78.960 > 97 98 Se 0.11424972907125 0.41666666666667 0.15142091532826 78.960 > 97 99 Se 0.11424972907125 0.75000000000000 0.15142091532826 78.960 > 97 100 Se 0.88575027092875 0.25000000000000 0.84857908467173 78.960 > 100 101 Se 0.88575027092875 0.58333333333333 0.84857908467173 78.960 > 100 102 Se 0.88575027092875 0.91666666666667 0.84857908467173 78.960 > 100 103 Se 0.13755129700233 0.08333333333333 0.75148459829423 78.960 > 103 104 Se 0.13755129700233 0.41666666666667 0.75148459829423 78.960 > 103 105 Se 0.13755129700233 0.75000000000000 0.75148459829423 78.960 > 103 106 Se 0.38575027092875 0.25000000000000 0.65142091532827 78.960 > 106 107 Se 0.38575027092875 0.58333333333333 0.65142091532827 78.960 > 106 108 Se 0.38575027092875 0.91666666666667 0.65142091532827 78.960 > 106 109 Cd 0.07432587997345 0.08333333333333 0.62867352474963 112.411 > 109 110 Cd 0.07432587997345 0.41666666666667 0.62867352474963 112.411 > 109 111 Cd 0.07432587997345 0.75000000000000 0.62867352474963 112.411 > 109 112 Cd 0.92567412002655 0.25000000000000 0.37132647525037 112.411 > 112 113 Cd 0.92567412002655 0.58333333333333 0.37132647525037 112.411 > 112 114 Cd 0.92567412002655 0.91666666666667 0.37132647525037 112.411 > 112 115 Cd 0.57432587997345 0.08333333333333 0.87132647525037 112.411 > 115 116 Cd 0.57432587997345 0.41666666666667 0.87132647525037 112.411 > 115 117 Cd 0.57432587997345 0.75000000000000 0.87132647525037 112.411 > 115 118 Cd 0.42567412002655 0.25000000000000 0.12867352474963 112.411 > 118 119 Cd 0.42567412002655 0.58333333333333 0.12867352474963 112.411 > 118 120 Cd 0.42567412002655 0.91666666666667 0.12867352474963 112.411 > 118 121 Cd 0.81764844372094 0.08333333333333 0.78340751973269 112.411 > 121 122 Cd 0.81764844372094 0.41666666666667 0.78340751973269 112.411 > 121 123 Cd 0.81764844372094 0.75000000000000 0.78340751973269 112.411 > 121 124 Cd 0.18235155627906 0.25000000000000 0.21659248026731 112.411 > 124 125 Cd 0.18235155627906 0.58333333333333 0.21659248026731 112.411 > 124 126 Cd 0.18235155627906 0.91666666666667 0.21659248026731 112.411 > 124 127 Cd 0.31764844372094 0.08333333333333 0.71659248026731 112.411 > 127 128 Cd 0.31764844372094 0.41666666666667 0.71659248026731 112.411 > 127 129 Cd 0.31764844372094 0.75000000000000 0.71659248026731 112.411 > 127 130 Cd 0.68235155627906 0.25000000000000 0.28340751973269 112.411 > 130 131 Cd 0.68235155627906 0.58333333333333 0.28340751973269 112.411 > 130 132 Cd 0.68235155627906 0.91666666666667 0.28340751973269 112.411 > 130 133 Cd 0.70709929424743 0.08333333333333 0.46391724386220 112.411 > 133 134 Cd 0.70709929424743 0.41666666666667 0.46391724386220 112.411 > 133 135 Cd 0.70709929424743 0.75000000000000 0.46391724386220 112.411 > 133 136 Cd 0.29290070575257 0.25000000000000 0.53608275613780 112.411 > 136 137 Cd 0.29290070575257 0.58333333333333 0.53608275613780 112.411 > 136 138 Cd 0.29290070575257 0.91666666666667 0.53608275613780 112.411 > 136 139 Cd 0.20709929424742 0.08333333333333 0.03608275613780 112.411 > 139 140 Cd 0.20709929424742 0.41666666666667 0.03608275613780 112.411 > 139 141 Cd 0.20709929424742 0.75000000000000 0.03608275613780 112.411 > 139 142 Cd 0.79290070575257 0.25000000000000 0.96391724386220 112.411 > 142 143 Cd 0.79290070575257 0.58333333333333 0.96391724386220 112.411 > 142 144 Cd 0.79290070575257 0.91666666666667 0.96391724386220 112.411 > 142 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.9115815 0.0000000 0.0000000 0.0000000 9.2136976 0.0000000 0.0000000 0.0000000 7.6727909 -------------------------- Born effective charges -------------------------- 1 Na 1.2337131 0.0000000 0.0584062 0.0000000 1.2113079 0.0000000 -0.0627145 0.0000000 1.3569523 2 Na 1.2337131 0.0000000 0.0584062 0.0000000 1.2113079 0.0000000 -0.0627145 0.0000000 1.3569523 3 Na 1.2337131 0.0000000 -0.0584062 0.0000000 1.2113079 0.0000000 0.0627145 0.0000000 1.3569523 4 Na 1.2337131 0.0000000 -0.0584062 0.0000000 1.2113079 0.0000000 0.0627145 0.0000000 1.3569523 5 Na 1.1278997 0.0000000 -0.2760947 0.0000000 1.2845366 0.0000000 -0.2717333 0.0000000 1.5517831 6 Na 1.1278997 0.0000000 -0.2760947 0.0000000 1.2845366 0.0000000 -0.2717333 0.0000000 1.5517831 7 Na 1.1278997 0.0000000 0.2760947 0.0000000 1.2845366 0.0000000 0.2717333 0.0000000 1.5517831 8 Na 1.1278997 0.0000000 0.2760947 0.0000000 1.2845366 0.0000000 0.2717333 0.0000000 1.5517831 9 Na 1.6245228 0.0000000 -0.0683895 0.0000000 1.3769752 0.0000000 -0.4710411 0.0000000 1.2297084 10 Na 1.6245228 0.0000000 -0.0683895 0.0000000 1.3769752 0.0000000 -0.4710411 0.0000000 1.2297084 11 Na 1.6245228 0.0000000 0.0683895 0.0000000 1.3769752 0.0000000 0.4710411 0.0000000 1.2297084 12 Na 1.6245228 0.0000000 0.0683895 0.0000000 1.3769752 0.0000000 0.4710411 0.0000000 1.2297084 13 Na 1.2279652 0.0000000 -0.1460119 0.0000000 1.2004963 0.0000000 -0.1802285 0.0000000 0.8567266 14 Na 1.2279652 0.0000000 -0.1460119 0.0000000 1.2004963 0.0000000 -0.1802285 0.0000000 0.8567266 15 Na 1.2279652 0.0000000 0.1460119 0.0000000 1.2004963 0.0000000 0.1802285 0.0000000 0.8567266 16 Na 1.2279652 0.0000000 0.1460119 0.0000000 1.2004963 0.0000000 0.1802285 0.0000000 0.8567266 17 Se -1.6340422 0.0000000 -0.4124790 0.0000000 -3.0196483 0.0000000 0.0085247 0.0000000 -2.3111962 18 Se -2.7408793 0.0000000 -0.7639052 0.0000000 -1.4031076 0.0000000 -0.2726253 0.0000000 -2.0947065 19 Se -2.7408793 0.0000000 0.7639052 0.0000000 -1.4031076 0.0000000 0.2726253 0.0000000 -2.0947065 20 Se -2.7408793 0.0000000 0.7639052 0.0000000 -1.4031076 0.0000000 0.2726253 0.0000000 -2.0947065 21 Se -2.0117483 0.0000000 0.0137361 0.0000000 -3.2787806 0.0000000 0.3688557 0.0000000 -2.1757437 22 Se -2.0117483 0.0000000 0.0137361 0.0000000 -3.2787806 0.0000000 0.3688557 0.0000000 -2.1757437 23 Se -2.0117483 0.0000000 -0.0137361 0.0000000 -3.2787806 0.0000000 -0.3688557 0.0000000 -2.1757437 24 Se -2.0117483 0.0000000 -0.0137361 0.0000000 -3.2787806 0.0000000 -0.3688557 0.0000000 -2.1757437 25 Se -3.0054238 0.0000000 -0.6915593 0.0000000 -1.7393670 0.0000000 -0.3619481 0.0000000 -2.4348856 26 Se -3.0054238 0.0000000 -0.6915593 0.0000000 -1.7393670 0.0000000 -0.3619481 0.0000000 -2.4348856 27 Se -3.0054238 0.0000000 0.6915593 0.0000000 -1.7393670 0.0000000 0.3619481 0.0000000 -2.4348856 28 Se -3.0054238 0.0000000 0.6915593 0.0000000 -1.7393670 0.0000000 0.3619481 0.0000000 -2.4348856 29 Se -2.1676818 0.0000000 -0.2132072 0.0000000 -2.9415322 0.0000000 -0.3301088 0.0000000 -1.8883175 30 Se -2.1676818 0.0000000 -0.2132072 0.0000000 -2.9415322 0.0000000 -0.3301088 0.0000000 -1.8883175 31 Se -2.1676818 0.0000000 0.2132072 0.0000000 -2.9415322 0.0000000 0.3301088 0.0000000 -1.8883175 32 Se -2.1676818 0.0000000 0.2132072 0.0000000 -2.9415322 0.0000000 0.3301088 0.0000000 -1.8883175 33 Se -1.6340422 0.0000000 0.4124790 0.0000000 -3.0196483 0.0000000 -0.0085247 0.0000000 -2.3111962 34 Se -1.6340422 0.0000000 0.4124790 0.0000000 -3.0196483 0.0000000 -0.0085247 0.0000000 -2.3111962 35 Se -2.7408793 0.0000000 -0.7639052 0.0000000 -1.4031076 0.0000000 -0.2726253 0.0000000 -2.0947065 36 Se -1.6340422 0.0000000 -0.4124790 0.0000000 -3.0196483 0.0000000 0.0085247 0.0000000 -2.3111962 37 Cd 2.1549817 0.0000000 0.4552626 0.0000000 2.4077684 0.0000000 -0.2628897 0.0000000 1.9328350 38 Cd 2.1549817 0.0000000 0.4552626 0.0000000 2.4077684 0.0000000 -0.2628897 0.0000000 1.9328350 39 Cd 2.1549817 0.0000000 -0.4552626 0.0000000 2.4077684 0.0000000 0.2628897 0.0000000 1.9328350 40 Cd 2.1549817 0.0000000 -0.4552626 0.0000000 2.4077684 0.0000000 0.2628897 0.0000000 1.9328350 41 Cd 2.0804903 0.0000000 -0.4585402 0.0000000 2.4434662 0.0000000 -0.1085349 0.0000000 1.9819835 42 Cd 2.0804903 0.0000000 -0.4585402 0.0000000 2.4434662 0.0000000 -0.1085349 0.0000000 1.9819835 43 Cd 2.0804903 0.0000000 0.4585402 0.0000000 2.4434662 0.0000000 0.1085349 0.0000000 1.9819835 44 Cd 2.0804903 0.0000000 0.4585402 0.0000000 2.4434662 0.0000000 0.1085349 0.0000000 1.9819835 45 Cd 2.1102025 0.0000000 0.2236417 0.0000000 2.4578849 0.0000000 -0.0629102 0.0000000 1.9948605 46 Cd 2.1102025 0.0000000 0.2236417 0.0000000 2.4578849 0.0000000 -0.0629102 0.0000000 1.9948605 47 Cd 2.1102025 0.0000000 -0.2236417 0.0000000 2.4578849 0.0000000 0.0629102 0.0000000 1.9948605 48 Cd 2.1102025 0.0000000 -0.2236417 0.0000000 2.4578849 0.0000000 0.0629102 0.0000000 1.9948605 ---------------------------------------------------------------------------- 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[ 13, 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[ 37, 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[ 52, 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[ 61, 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[ 73, 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[ 85, 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[ 109, 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[ 121, 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[ 133, 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 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) 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 07:37:17]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:37:17]------------------------- 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 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 13.943233390000000 0.000000000000000 0.000000000000000 b 0.000000000000000 4.242004610000000 0.000000000000000 c 0.000000000000000 0.000000000000000 20.122599569999998 Atomic positions (fractional): 1 Na 0.77760989836552 0.25000000000000 0.16750713028160 22.990 2 Na 0.22239010163448 0.75000000000000 0.83249286971841 22.990 3 Na 0.27760989836552 0.25000000000000 0.33249286971841 22.990 4 Na 0.72239010163448 0.75000000000000 0.66750713028159 22.990 5 Na 0.61514463189021 0.25000000000000 0.05167295064573 22.990 6 Na 0.38485536810979 0.75000000000000 0.94832704935427 22.990 7 Na 0.11514463189021 0.25000000000000 0.44832704935427 22.990 8 Na 0.88485536810979 0.75000000000000 0.55167295064573 22.990 9 Na 0.50626590781752 0.25000000000000 0.58036058780475 22.990 10 Na 0.49373409218248 0.75000000000000 0.41963941219524 22.990 11 Na 0.00626590781752 0.25000000000000 0.91963941219525 22.990 12 Na 0.99373409218248 0.75000000000000 0.08036058780475 22.990 13 Na 0.00266529839443 0.25000000000000 0.26914270222501 22.990 14 Na 0.99733470160557 0.75000000000000 0.73085729777499 22.990 15 Na 0.50266529839443 0.25000000000000 0.23085729777500 22.990 16 Na 0.49733470160557 0.75000000000000 0.76914270222501 22.990 17 Se 0.61424972907125 0.25000000000000 0.34857908467173 78.960 18 Se 0.86244870299767 0.75000000000000 0.24851540170577 78.960 19 Se 0.36244870299767 0.75000000000000 0.25148459829423 78.960 20 Se 0.63755129700233 0.25000000000000 0.74851540170577 78.960 21 Se 0.64725899589229 0.75000000000000 0.53134578016882 78.960 22 Se 0.35274100410771 0.25000000000000 0.46865421983118 78.960 23 Se 0.14725899589229 0.75000000000000 0.96865421983118 78.960 24 Se 0.85274100410771 0.25000000000000 0.03134578016882 78.960 25 Se 0.61663232626156 0.75000000000000 0.15576634006855 78.960 26 Se 0.38336767373844 0.25000000000000 0.84423365993145 78.960 27 Se 0.11663232626156 0.75000000000000 0.34423365993145 78.960 28 Se 0.88336767373844 0.25000000000000 0.65576634006855 78.960 29 Se 0.60512001176060 0.75000000000000 0.94670863967574 78.960 30 Se 0.39487998823940 0.25000000000000 0.05329136032426 78.960 31 Se 0.10512001176060 0.75000000000000 0.55329136032426 78.960 32 Se 0.89487998823940 0.25000000000000 0.44670863967574 78.960 33 Se 0.11424972907125 0.25000000000000 0.15142091532826 78.960 34 Se 0.88575027092875 0.75000000000000 0.84857908467173 78.960 35 Se 0.13755129700233 0.25000000000000 0.75148459829423 78.960 36 Se 0.38575027092875 0.75000000000000 0.65142091532827 78.960 37 Cd 0.07432587997345 0.25000000000000 0.62867352474963 112.411 38 Cd 0.92567412002655 0.75000000000000 0.37132647525037 112.411 39 Cd 0.57432587997345 0.25000000000000 0.87132647525037 112.411 40 Cd 0.42567412002655 0.75000000000000 0.12867352474963 112.411 41 Cd 0.81764844372094 0.25000000000000 0.78340751973269 112.411 42 Cd 0.18235155627906 0.75000000000000 0.21659248026731 112.411 43 Cd 0.31764844372094 0.25000000000000 0.71659248026731 112.411 44 Cd 0.68235155627906 0.75000000000000 0.28340751973269 112.411 45 Cd 0.70709929424743 0.25000000000000 0.46391724386220 112.411 46 Cd 0.29290070575257 0.75000000000000 0.53608275613780 112.411 47 Cd 0.20709929424742 0.25000000000000 0.03608275613780 112.411 48 Cd 0.79290070575257 0.75000000000000 0.96391724386220 112.411 -------------------------------- supercell --------------------------------- Lattice vectors: a 13.943233390000000 0.000000000000000 0.000000000000000 b 0.000000000000000 12.726013830000001 0.000000000000000 c 0.000000000000000 0.000000000000000 20.122599569999998 Atomic positions (fractional): 1 Na 0.77760989836552 0.08333333333333 0.16750713028160 22.990 > 1 2 Na 0.77760989836552 0.41666666666667 0.16750713028160 22.990 > 1 3 Na 0.77760989836552 0.75000000000000 0.16750713028160 22.990 > 1 4 Na 0.22239010163448 0.25000000000000 0.83249286971841 22.990 > 4 5 Na 0.22239010163448 0.58333333333333 0.83249286971841 22.990 > 4 6 Na 0.22239010163448 0.91666666666667 0.83249286971841 22.990 > 4 7 Na 0.27760989836552 0.08333333333333 0.33249286971841 22.990 > 7 8 Na 0.27760989836552 0.41666666666667 0.33249286971841 22.990 > 7 9 Na 0.27760989836552 0.75000000000000 0.33249286971841 22.990 > 7 10 Na 0.72239010163448 0.25000000000000 0.66750713028159 22.990 > 10 11 Na 0.72239010163448 0.58333333333333 0.66750713028159 22.990 > 10 12 Na 0.72239010163448 0.91666666666667 0.66750713028159 22.990 > 10 13 Na 0.61514463189021 0.08333333333333 0.05167295064573 22.990 > 13 14 Na 0.61514463189021 0.41666666666667 0.05167295064573 22.990 > 13 15 Na 0.61514463189021 0.75000000000000 0.05167295064573 22.990 > 13 16 Na 0.38485536810979 0.25000000000000 0.94832704935427 22.990 > 16 17 Na 0.38485536810979 0.58333333333333 0.94832704935427 22.990 > 16 18 Na 0.38485536810979 0.91666666666667 0.94832704935427 22.990 > 16 19 Na 0.11514463189021 0.08333333333333 0.44832704935427 22.990 > 19 20 Na 0.11514463189021 0.41666666666667 0.44832704935427 22.990 > 19 21 Na 0.11514463189021 0.75000000000000 0.44832704935427 22.990 > 19 22 Na 0.88485536810979 0.25000000000000 0.55167295064573 22.990 > 22 23 Na 0.88485536810979 0.58333333333333 0.55167295064573 22.990 > 22 24 Na 0.88485536810979 0.91666666666667 0.55167295064573 22.990 > 22 25 Na 0.50626590781752 0.08333333333333 0.58036058780475 22.990 > 25 26 Na 0.50626590781752 0.41666666666667 0.58036058780475 22.990 > 25 27 Na 0.50626590781752 0.75000000000000 0.58036058780475 22.990 > 25 28 Na 0.49373409218248 0.25000000000000 0.41963941219524 22.990 > 28 29 Na 0.49373409218248 0.58333333333333 0.41963941219524 22.990 > 28 30 Na 0.49373409218248 0.91666666666667 0.41963941219524 22.990 > 28 31 Na 0.00626590781752 0.08333333333333 0.91963941219525 22.990 > 31 32 Na 0.00626590781752 0.41666666666667 0.91963941219525 22.990 > 31 33 Na 0.00626590781752 0.75000000000000 0.91963941219525 22.990 > 31 34 Na 0.99373409218248 0.25000000000000 0.08036058780475 22.990 > 34 35 Na 0.99373409218248 0.58333333333333 0.08036058780475 22.990 > 34 36 Na 0.99373409218248 0.91666666666667 0.08036058780475 22.990 > 34 37 Na 0.00266529839443 0.08333333333333 0.26914270222501 22.990 > 37 38 Na 0.00266529839443 0.41666666666667 0.26914270222501 22.990 > 37 39 Na 0.00266529839443 0.75000000000000 0.26914270222501 22.990 > 37 40 Na 0.99733470160557 0.25000000000000 0.73085729777499 22.990 > 40 41 Na 0.99733470160557 0.58333333333333 0.73085729777499 22.990 > 40 42 Na 0.99733470160557 0.91666666666667 0.73085729777499 22.990 > 40 43 Na 0.50266529839443 0.08333333333333 0.23085729777500 22.990 > 43 44 Na 0.50266529839443 0.41666666666667 0.23085729777500 22.990 > 43 45 Na 0.50266529839443 0.75000000000000 0.23085729777500 22.990 > 43 46 Na 0.49733470160557 0.25000000000000 0.76914270222501 22.990 > 46 47 Na 0.49733470160557 0.58333333333333 0.76914270222501 22.990 > 46 48 Na 0.49733470160557 0.91666666666667 0.76914270222501 22.990 > 46 49 Se 0.61424972907125 0.08333333333333 0.34857908467173 78.960 > 49 50 Se 0.61424972907125 0.41666666666667 0.34857908467173 78.960 > 49 51 Se 0.61424972907125 0.75000000000000 0.34857908467173 78.960 > 49 52 Se 0.86244870299767 0.25000000000000 0.24851540170577 78.960 > 52 53 Se 0.86244870299767 0.58333333333333 0.24851540170577 78.960 > 52 54 Se 0.86244870299767 0.91666666666667 0.24851540170577 78.960 > 52 55 Se 0.36244870299767 0.25000000000000 0.25148459829423 78.960 > 55 56 Se 0.36244870299767 0.58333333333333 0.25148459829423 78.960 > 55 57 Se 0.36244870299767 0.91666666666667 0.25148459829423 78.960 > 55 58 Se 0.63755129700233 0.08333333333333 0.74851540170577 78.960 > 58 59 Se 0.63755129700233 0.41666666666667 0.74851540170577 78.960 > 58 60 Se 0.63755129700233 0.75000000000000 0.74851540170577 78.960 > 58 61 Se 0.64725899589229 0.25000000000000 0.53134578016882 78.960 > 61 62 Se 0.64725899589229 0.58333333333333 0.53134578016882 78.960 > 61 63 Se 0.64725899589229 0.91666666666667 0.53134578016882 78.960 > 61 64 Se 0.35274100410771 0.08333333333333 0.46865421983118 78.960 > 64 65 Se 0.35274100410771 0.41666666666667 0.46865421983118 78.960 > 64 66 Se 0.35274100410771 0.75000000000000 0.46865421983118 78.960 > 64 67 Se 0.14725899589229 0.25000000000000 0.96865421983118 78.960 > 67 68 Se 0.14725899589229 0.58333333333333 0.96865421983118 78.960 > 67 69 Se 0.14725899589229 0.91666666666667 0.96865421983118 78.960 > 67 70 Se 0.85274100410771 0.08333333333333 0.03134578016882 78.960 > 70 71 Se 0.85274100410771 0.41666666666667 0.03134578016882 78.960 > 70 72 Se 0.85274100410771 0.75000000000000 0.03134578016882 78.960 > 70 73 Se 0.61663232626156 0.25000000000000 0.15576634006855 78.960 > 73 74 Se 0.61663232626156 0.58333333333333 0.15576634006855 78.960 > 73 75 Se 0.61663232626156 0.91666666666667 0.15576634006855 78.960 > 73 76 Se 0.38336767373844 0.08333333333333 0.84423365993145 78.960 > 76 77 Se 0.38336767373844 0.41666666666667 0.84423365993145 78.960 > 76 78 Se 0.38336767373844 0.75000000000000 0.84423365993145 78.960 > 76 79 Se 0.11663232626156 0.25000000000000 0.34423365993145 78.960 > 79 80 Se 0.11663232626156 0.58333333333333 0.34423365993145 78.960 > 79 81 Se 0.11663232626156 0.91666666666667 0.34423365993145 78.960 > 79 82 Se 0.88336767373844 0.08333333333333 0.65576634006855 78.960 > 82 83 Se 0.88336767373844 0.41666666666667 0.65576634006855 78.960 > 82 84 Se 0.88336767373844 0.75000000000000 0.65576634006855 78.960 > 82 85 Se 0.60512001176060 0.25000000000000 0.94670863967574 78.960 > 85 86 Se 0.60512001176060 0.58333333333333 0.94670863967574 78.960 > 85 87 Se 0.60512001176060 0.91666666666667 0.94670863967574 78.960 > 85 88 Se 0.39487998823940 0.08333333333333 0.05329136032426 78.960 > 88 89 Se 0.39487998823940 0.41666666666667 0.05329136032426 78.960 > 88 90 Se 0.39487998823940 0.75000000000000 0.05329136032426 78.960 > 88 91 Se 0.10512001176060 0.25000000000000 0.55329136032426 78.960 > 91 92 Se 0.10512001176060 0.58333333333333 0.55329136032426 78.960 > 91 93 Se 0.10512001176060 0.91666666666667 0.55329136032426 78.960 > 91 94 Se 0.89487998823940 0.08333333333333 0.44670863967574 78.960 > 94 95 Se 0.89487998823940 0.41666666666667 0.44670863967574 78.960 > 94 96 Se 0.89487998823940 0.75000000000000 0.44670863967574 78.960 > 94 97 Se 0.11424972907125 0.08333333333333 0.15142091532826 78.960 > 97 98 Se 0.11424972907125 0.41666666666667 0.15142091532826 78.960 > 97 99 Se 0.11424972907125 0.75000000000000 0.15142091532826 78.960 > 97 100 Se 0.88575027092875 0.25000000000000 0.84857908467173 78.960 > 100 101 Se 0.88575027092875 0.58333333333333 0.84857908467173 78.960 > 100 102 Se 0.88575027092875 0.91666666666667 0.84857908467173 78.960 > 100 103 Se 0.13755129700233 0.08333333333333 0.75148459829423 78.960 > 103 104 Se 0.13755129700233 0.41666666666667 0.75148459829423 78.960 > 103 105 Se 0.13755129700233 0.75000000000000 0.75148459829423 78.960 > 103 106 Se 0.38575027092875 0.25000000000000 0.65142091532827 78.960 > 106 107 Se 0.38575027092875 0.58333333333333 0.65142091532827 78.960 > 106 108 Se 0.38575027092875 0.91666666666667 0.65142091532827 78.960 > 106 109 Cd 0.07432587997345 0.08333333333333 0.62867352474963 112.411 > 109 110 Cd 0.07432587997345 0.41666666666667 0.62867352474963 112.411 > 109 111 Cd 0.07432587997345 0.75000000000000 0.62867352474963 112.411 > 109 112 Cd 0.92567412002655 0.25000000000000 0.37132647525037 112.411 > 112 113 Cd 0.92567412002655 0.58333333333333 0.37132647525037 112.411 > 112 114 Cd 0.92567412002655 0.91666666666667 0.37132647525037 112.411 > 112 115 Cd 0.57432587997345 0.08333333333333 0.87132647525037 112.411 > 115 116 Cd 0.57432587997345 0.41666666666667 0.87132647525037 112.411 > 115 117 Cd 0.57432587997345 0.75000000000000 0.87132647525037 112.411 > 115 118 Cd 0.42567412002655 0.25000000000000 0.12867352474963 112.411 > 118 119 Cd 0.42567412002655 0.58333333333333 0.12867352474963 112.411 > 118 120 Cd 0.42567412002655 0.91666666666667 0.12867352474963 112.411 > 118 121 Cd 0.81764844372094 0.08333333333333 0.78340751973269 112.411 > 121 122 Cd 0.81764844372094 0.41666666666667 0.78340751973269 112.411 > 121 123 Cd 0.81764844372094 0.75000000000000 0.78340751973269 112.411 > 121 124 Cd 0.18235155627906 0.25000000000000 0.21659248026731 112.411 > 124 125 Cd 0.18235155627906 0.58333333333333 0.21659248026731 112.411 > 124 126 Cd 0.18235155627906 0.91666666666667 0.21659248026731 112.411 > 124 127 Cd 0.31764844372094 0.08333333333333 0.71659248026731 112.411 > 127 128 Cd 0.31764844372094 0.41666666666667 0.71659248026731 112.411 > 127 129 Cd 0.31764844372094 0.75000000000000 0.71659248026731 112.411 > 127 130 Cd 0.68235155627906 0.25000000000000 0.28340751973269 112.411 > 130 131 Cd 0.68235155627906 0.58333333333333 0.28340751973269 112.411 > 130 132 Cd 0.68235155627906 0.91666666666667 0.28340751973269 112.411 > 130 133 Cd 0.70709929424743 0.08333333333333 0.46391724386220 112.411 > 133 134 Cd 0.70709929424743 0.41666666666667 0.46391724386220 112.411 > 133 135 Cd 0.70709929424743 0.75000000000000 0.46391724386220 112.411 > 133 136 Cd 0.29290070575257 0.25000000000000 0.53608275613780 112.411 > 136 137 Cd 0.29290070575257 0.58333333333333 0.53608275613780 112.411 > 136 138 Cd 0.29290070575257 0.91666666666667 0.53608275613780 112.411 > 136 139 Cd 0.20709929424742 0.08333333333333 0.03608275613780 112.411 > 139 140 Cd 0.20709929424742 0.41666666666667 0.03608275613780 112.411 > 139 141 Cd 0.20709929424742 0.75000000000000 0.03608275613780 112.411 > 139 142 Cd 0.79290070575257 0.25000000000000 0.96391724386220 112.411 > 142 143 Cd 0.79290070575257 0.58333333333333 0.96391724386220 112.411 > 142 144 Cd 0.79290070575257 0.91666666666667 0.96391724386220 112.411 > 142 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.9115815 0.0000000 0.0000000 0.0000000 9.2136976 0.0000000 0.0000000 0.0000000 7.6727909 -------------------------- Born effective charges -------------------------- 1 Na 1.2337131 0.0000000 0.0584062 0.0000000 1.2113079 0.0000000 -0.0627145 0.0000000 1.3569523 2 Na 1.2337131 0.0000000 0.0584062 0.0000000 1.2113079 0.0000000 -0.0627145 0.0000000 1.3569523 3 Na 1.2337131 0.0000000 -0.0584062 0.0000000 1.2113079 0.0000000 0.0627145 0.0000000 1.3569523 4 Na 1.2337131 0.0000000 -0.0584062 0.0000000 1.2113079 0.0000000 0.0627145 0.0000000 1.3569523 5 Na 1.1278997 0.0000000 -0.2760947 0.0000000 1.2845366 0.0000000 -0.2717333 0.0000000 1.5517831 6 Na 1.1278997 0.0000000 -0.2760947 0.0000000 1.2845366 0.0000000 -0.2717333 0.0000000 1.5517831 7 Na 1.1278997 0.0000000 0.2760947 0.0000000 1.2845366 0.0000000 0.2717333 0.0000000 1.5517831 8 Na 1.1278997 0.0000000 0.2760947 0.0000000 1.2845366 0.0000000 0.2717333 0.0000000 1.5517831 9 Na 1.6245228 0.0000000 -0.0683895 0.0000000 1.3769752 0.0000000 -0.4710411 0.0000000 1.2297084 10 Na 1.6245228 0.0000000 -0.0683895 0.0000000 1.3769752 0.0000000 -0.4710411 0.0000000 1.2297084 11 Na 1.6245228 0.0000000 0.0683895 0.0000000 1.3769752 0.0000000 0.4710411 0.0000000 1.2297084 12 Na 1.6245228 0.0000000 0.0683895 0.0000000 1.3769752 0.0000000 0.4710411 0.0000000 1.2297084 13 Na 1.2279652 0.0000000 -0.1460119 0.0000000 1.2004963 0.0000000 -0.1802285 0.0000000 0.8567266 14 Na 1.2279652 0.0000000 -0.1460119 0.0000000 1.2004963 0.0000000 -0.1802285 0.0000000 0.8567266 15 Na 1.2279652 0.0000000 0.1460119 0.0000000 1.2004963 0.0000000 0.1802285 0.0000000 0.8567266 16 Na 1.2279652 0.0000000 0.1460119 0.0000000 1.2004963 0.0000000 0.1802285 0.0000000 0.8567266 17 Se -1.6340422 0.0000000 -0.4124790 0.0000000 -3.0196483 0.0000000 0.0085247 0.0000000 -2.3111962 18 Se -2.7408793 0.0000000 -0.7639052 0.0000000 -1.4031076 0.0000000 -0.2726253 0.0000000 -2.0947065 19 Se -2.7408793 0.0000000 0.7639052 0.0000000 -1.4031076 0.0000000 0.2726253 0.0000000 -2.0947065 20 Se -2.7408793 0.0000000 0.7639052 0.0000000 -1.4031076 0.0000000 0.2726253 0.0000000 -2.0947065 21 Se -2.0117483 0.0000000 0.0137361 0.0000000 -3.2787806 0.0000000 0.3688557 0.0000000 -2.1757437 22 Se -2.0117483 0.0000000 0.0137361 0.0000000 -3.2787806 0.0000000 0.3688557 0.0000000 -2.1757437 23 Se -2.0117483 0.0000000 -0.0137361 0.0000000 -3.2787806 0.0000000 -0.3688557 0.0000000 -2.1757437 24 Se -2.0117483 0.0000000 -0.0137361 0.0000000 -3.2787806 0.0000000 -0.3688557 0.0000000 -2.1757437 25 Se -3.0054238 0.0000000 -0.6915593 0.0000000 -1.7393670 0.0000000 -0.3619481 0.0000000 -2.4348856 26 Se -3.0054238 0.0000000 -0.6915593 0.0000000 -1.7393670 0.0000000 -0.3619481 0.0000000 -2.4348856 27 Se -3.0054238 0.0000000 0.6915593 0.0000000 -1.7393670 0.0000000 0.3619481 0.0000000 -2.4348856 28 Se -3.0054238 0.0000000 0.6915593 0.0000000 -1.7393670 0.0000000 0.3619481 0.0000000 -2.4348856 29 Se -2.1676818 0.0000000 -0.2132072 0.0000000 -2.9415322 0.0000000 -0.3301088 0.0000000 -1.8883175 30 Se -2.1676818 0.0000000 -0.2132072 0.0000000 -2.9415322 0.0000000 -0.3301088 0.0000000 -1.8883175 31 Se -2.1676818 0.0000000 0.2132072 0.0000000 -2.9415322 0.0000000 0.3301088 0.0000000 -1.8883175 32 Se -2.1676818 0.0000000 0.2132072 0.0000000 -2.9415322 0.0000000 0.3301088 0.0000000 -1.8883175 33 Se -1.6340422 0.0000000 0.4124790 0.0000000 -3.0196483 0.0000000 -0.0085247 0.0000000 -2.3111962 34 Se -1.6340422 0.0000000 0.4124790 0.0000000 -3.0196483 0.0000000 -0.0085247 0.0000000 -2.3111962 35 Se -2.7408793 0.0000000 -0.7639052 0.0000000 -1.4031076 0.0000000 -0.2726253 0.0000000 -2.0947065 36 Se -1.6340422 0.0000000 -0.4124790 0.0000000 -3.0196483 0.0000000 0.0085247 0.0000000 -2.3111962 37 Cd 2.1549817 0.0000000 0.4552626 0.0000000 2.4077684 0.0000000 -0.2628897 0.0000000 1.9328350 38 Cd 2.1549817 0.0000000 0.4552626 0.0000000 2.4077684 0.0000000 -0.2628897 0.0000000 1.9328350 39 Cd 2.1549817 0.0000000 -0.4552626 0.0000000 2.4077684 0.0000000 0.2628897 0.0000000 1.9328350 40 Cd 2.1549817 0.0000000 -0.4552626 0.0000000 2.4077684 0.0000000 0.2628897 0.0000000 1.9328350 41 Cd 2.0804903 0.0000000 -0.4585402 0.0000000 2.4434662 0.0000000 -0.1085349 0.0000000 1.9819835 42 Cd 2.0804903 0.0000000 -0.4585402 0.0000000 2.4434662 0.0000000 -0.1085349 0.0000000 1.9819835 43 Cd 2.0804903 0.0000000 0.4585402 0.0000000 2.4434662 0.0000000 0.1085349 0.0000000 1.9819835 44 Cd 2.0804903 0.0000000 0.4585402 0.0000000 2.4434662 0.0000000 0.1085349 0.0000000 1.9819835 45 Cd 2.1102025 0.0000000 0.2236417 0.0000000 2.4578849 0.0000000 -0.0629102 0.0000000 1.9948605 46 Cd 2.1102025 0.0000000 0.2236417 0.0000000 2.4578849 0.0000000 -0.0629102 0.0000000 1.9948605 47 Cd 2.1102025 0.0000000 -0.2236417 0.0000000 2.4578849 0.0000000 0.0629102 0.0000000 1.9948605 48 Cd 2.1102025 0.0000000 -0.2236417 0.0000000 2.4578849 0.0000000 0.0629102 0.0000000 1.9948605 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (xxx) 0.00000000 (xxx) 0.00000000 (xxx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 12 2 ] 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: 0.39, Number of G-points: 315, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.824 ( 0.000 0.000 0.000) 0.000 0.830 ( 0.000 0.000 0.000) 0.000 0.871 ( 0.000 0.000 0.000) 0.000 0.964 ( 0.000 0.000 0.000) 0.000 1.011 ( 0.000 0.000 0.000) 0.000 1.053 ( 0.000 0.000 0.000) 0.000 1.105 ( 0.000 0.000 0.000) 0.000 1.134 ( 0.000 0.000 0.000) 0.000 1.194 ( 0.000 0.000 0.000) 0.000 1.219 ( 0.000 0.000 0.000) 0.000 1.257 ( 0.000 0.000 0.000) 0.000 1.268 ( 0.000 0.000 0.000) 0.000 1.312 ( 0.000 0.000 0.000) 0.000 1.339 ( 0.000 0.000 0.000) 0.000 1.365 ( 0.000 0.000 0.000) 0.000 1.380 ( 0.000 0.000 0.000) 0.000 1.418 ( 0.000 0.000 0.000) 0.000 1.465 ( 0.000 0.000 0.000) 0.000 1.468 ( 0.000 0.000 0.000) 0.000 1.477 ( 0.000 0.000 0.000) 0.000 1.517 ( 0.000 0.000 0.000) 0.000 1.525 ( 0.000 0.000 0.000) 0.000 1.567 ( 0.000 0.000 0.000) 0.000 1.570 ( 0.000 0.000 0.000) 0.000 1.644 ( 0.000 0.000 0.000) 0.000 1.682 ( 0.000 0.000 0.000) 0.000 1.786 ( 0.000 0.000 0.000) 0.000 1.788 ( 0.000 0.000 0.000) 0.000 1.854 ( 0.000 0.000 0.000) 0.000 1.858 ( 0.000 0.000 0.000) 0.000 1.995 ( 0.000 0.000 0.000) 0.000 2.027 ( 0.000 0.000 0.000) 0.000 2.091 ( 0.000 0.000 0.000) 0.000 2.105 ( 0.000 0.000 0.000) 0.000 2.117 ( 0.000 0.000 0.000) 0.000 2.120 ( 0.000 0.000 0.000) 0.000 2.139 ( 0.000 0.000 0.000) 0.000 2.227 ( 0.000 0.000 0.000) 0.000 2.227 ( 0.000 0.000 0.000) 0.000 2.230 ( 0.000 0.000 0.000) 0.000 2.260 ( 0.000 0.000 0.000) 0.000 2.340 ( 0.000 0.000 0.000) 0.000 2.358 ( 0.000 0.000 0.000) 0.000 2.369 ( 0.000 0.000 0.000) 0.000 2.501 ( 0.000 0.000 0.000) 0.000 2.541 ( 0.000 0.000 0.000) 0.000 2.671 ( 0.000 0.000 0.000) 0.000 2.944 ( 0.000 0.000 0.000) 0.000 2.945 ( 0.000 0.000 0.000) 0.000 2.955 ( 0.000 0.000 0.000) 0.000 3.000 ( 0.000 0.000 0.000) 0.000 3.030 ( 0.000 0.000 0.000) 0.000 3.153 ( 0.000 0.000 0.000) 0.000 3.233 ( 0.000 0.000 0.000) 0.000 3.267 ( 0.000 0.000 0.000) 0.000 3.276 ( 0.000 0.000 0.000) 0.000 3.291 ( 0.000 0.000 0.000) 0.000 3.304 ( 0.000 0.000 0.000) 0.000 3.392 ( 0.000 0.000 0.000) 0.000 3.430 ( 0.000 0.000 0.000) 0.000 3.438 ( 0.000 0.000 0.000) 0.000 3.660 ( 0.000 0.000 0.000) 0.000 3.667 ( 0.000 0.000 0.000) 0.000 3.749 ( 0.000 0.000 0.000) 0.000 3.757 ( 0.000 0.000 0.000) 0.000 3.814 ( 0.000 0.000 0.000) 0.000 3.929 ( 0.000 0.000 0.000) 0.000 3.958 ( 0.000 0.000 0.000) 0.000 3.983 ( 0.000 0.000 0.000) 0.000 4.075 ( 0.000 0.000 0.000) 0.000 4.089 ( 0.000 0.000 0.000) 0.000 4.098 ( 0.000 0.000 0.000) 0.000 4.104 ( 0.000 0.000 0.000) 0.000 4.110 ( 0.000 0.000 0.000) 0.000 4.123 ( 0.000 0.000 0.000) 0.000 4.127 ( 0.000 0.000 0.000) 0.000 4.154 ( 0.000 0.000 0.000) 0.000 4.186 ( 0.000 0.000 0.000) 0.000 4.208 ( 0.000 0.000 0.000) 0.000 4.225 ( 0.000 0.000 0.000) 0.000 4.329 ( 0.000 0.000 0.000) 0.000 4.379 ( 0.000 0.000 0.000) 0.000 4.381 ( 0.000 0.000 0.000) 0.000 4.402 ( 0.000 0.000 0.000) 0.000 4.416 ( 0.000 0.000 0.000) 0.000 4.425 ( 0.000 0.000 0.000) 0.000 4.489 ( 0.000 0.000 0.000) 0.000 4.528 ( 0.000 0.000 0.000) 0.000 4.545 ( 0.000 0.000 0.000) 0.000 4.571 ( 0.000 0.000 0.000) 0.000 4.572 ( 0.000 0.000 0.000) 0.000 4.584 ( 0.000 0.000 0.000) 0.000 4.591 ( 0.000 0.000 0.000) 0.000 4.616 ( 0.000 0.000 0.000) 0.000 4.647 ( 0.000 0.000 0.000) 0.000 4.686 ( 0.000 0.000 0.000) 0.000 4.705 ( 0.000 0.000 0.000) 0.000 4.751 ( 0.000 0.000 0.000) 0.000 4.755 ( 0.000 0.000 0.000) 0.000 4.777 ( 0.000 0.000 0.000) 0.000 4.787 ( 0.000 0.000 0.000) 0.000 4.806 ( 0.000 0.000 0.000) 0.000 4.825 ( 0.000 0.000 0.000) 0.000 4.831 ( 0.000 0.000 0.000) 0.000 4.857 ( 0.000 0.000 0.000) 0.000 4.885 ( 0.000 0.000 0.000) 0.000 4.956 ( 0.000 0.000 0.000) 0.000 4.970 ( 0.000 0.000 0.000) 0.000 4.972 ( 0.000 0.000 0.000) 0.000 4.985 ( 0.000 0.000 0.000) 0.000 4.999 ( 0.000 0.000 0.000) 0.000 5.020 ( 0.000 0.000 0.000) 0.000 5.037 ( 0.000 0.000 0.000) 0.000 5.134 ( 0.000 0.000 0.000) 0.000 5.194 ( 0.000 0.000 0.000) 0.000 5.225 ( 0.000 0.000 0.000) 0.000 5.297 ( 0.000 0.000 0.000) 0.000 5.381 ( 0.000 0.000 0.000) 0.000 5.442 ( 0.000 0.000 0.000) 0.000 5.448 ( 0.000 0.000 0.000) 0.000 5.461 ( 0.000 0.000 0.000) 0.000 5.468 ( 0.000 0.000 0.000) 0.000 5.474 ( 0.000 0.000 0.000) 0.000 5.479 ( 0.000 0.000 0.000) 0.000 5.507 ( 0.000 0.000 0.000) 0.000 5.523 ( 0.000 0.000 0.000) 0.000 5.549 ( 0.000 0.000 0.000) 0.000 5.720 ( 0.000 0.000 0.000) 0.000 5.777 ( 0.000 0.000 0.000) 0.000 5.803 ( 0.000 0.000 0.000) 0.000 5.853 ( 0.000 0.000 0.000) 0.000 5.885 ( 0.000 0.000 0.000) 0.000 5.910 ( 0.000 0.000 0.000) 0.000 6.028 ( 0.000 0.000 0.000) 0.000 6.175 ( 0.000 0.000 0.000) 0.000 6.249 ( 0.000 0.000 0.000) 0.000 6.302 ( 0.000 0.000 0.000) 0.000 6.410 ( 0.000 0.000 0.000) 0.000 6.437 ( 0.000 0.000 0.000) 0.000 6.474 ( 0.000 0.000 0.000) 0.000 6.592 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.303 ( 16.555 0.000 0.000) 16.555 0.333 ( 18.093 0.000 0.000) 18.093 0.525 ( 27.838 0.000 0.000) 27.838 0.801 ( -6.720 0.000 0.000) 6.720 0.858 ( -3.711 0.000 0.000) 3.711 0.891 ( -7.165 0.000 0.000) 7.165 0.897 ( 2.500 0.000 0.000) 2.500 0.900 ( -3.427 0.000 0.000) 3.427 0.942 ( -3.475 0.000 0.000) 3.475 1.152 ( 0.388 0.000 0.000) 0.388 1.171 ( -1.488 0.000 0.000) 1.488 1.200 ( 3.129 0.000 0.000) 3.129 1.229 ( -5.657 0.000 0.000) 5.657 1.246 ( 0.762 0.000 0.000) 0.762 1.302 ( 0.325 0.000 0.000) 0.325 1.307 ( 6.129 0.000 0.000) 6.129 1.317 ( -10.053 0.000 0.000) 10.053 1.379 ( -4.080 0.000 0.000) 4.080 1.385 ( 0.856 0.000 0.000) 0.856 1.418 ( 1.120 0.000 0.000) 1.120 1.421 ( -0.088 0.000 0.000) 0.088 1.428 ( 3.383 0.000 0.000) 3.383 1.472 ( 0.336 0.000 0.000) 0.336 1.493 ( -2.654 0.000 0.000) 2.654 1.494 ( -4.757 0.000 0.000) 4.757 1.516 ( -3.752 0.000 0.000) 3.752 1.626 ( 3.584 0.000 0.000) 3.584 1.670 ( 0.562 0.000 0.000) 0.562 1.770 ( 6.136 0.000 0.000) 6.136 1.816 ( 4.426 0.000 0.000) 4.426 1.828 ( 2.532 0.000 0.000) 2.532 1.860 ( 1.274 0.000 0.000) 1.274 1.887 ( 1.171 0.000 0.000) 1.171 1.997 ( 0.248 0.000 0.000) 0.248 2.000 ( -4.598 0.000 0.000) 4.598 2.018 ( -0.755 0.000 0.000) 0.755 2.104 ( 1.207 0.000 0.000) 1.207 2.110 ( 0.482 0.000 0.000) 0.482 2.136 ( -0.174 0.000 0.000) 0.174 2.178 ( 0.998 0.000 0.000) 0.998 2.189 ( -2.668 0.000 0.000) 2.668 2.221 ( -1.274 0.000 0.000) 1.274 2.238 ( -4.595 0.000 0.000) 4.595 2.294 ( 2.271 0.000 0.000) 2.271 2.308 ( 4.220 0.000 0.000) 4.220 2.313 ( -5.554 0.000 0.000) 5.554 2.351 ( -0.816 0.000 0.000) 0.816 2.473 ( -3.021 0.000 0.000) 3.021 2.624 ( 6.313 0.000 0.000) 6.313 2.771 ( -0.993 0.000 0.000) 0.993 2.928 ( -0.576 0.000 0.000) 0.576 2.930 ( -0.853 0.000 0.000) 0.853 3.000 ( 1.407 0.000 0.000) 1.407 3.017 ( 1.788 0.000 0.000) 1.788 3.045 ( 2.084 0.000 0.000) 2.084 3.100 ( -4.395 0.000 0.000) 4.395 3.207 ( -3.718 0.000 0.000) 3.718 3.256 ( 1.808 0.000 0.000) 1.808 3.268 ( 0.160 0.000 0.000) 0.160 3.275 ( -0.121 0.000 0.000) 0.121 3.333 ( -5.772 0.000 0.000) 5.772 3.359 ( -0.586 0.000 0.000) 0.586 3.432 ( 0.118 0.000 0.000) 0.118 3.437 ( -0.105 0.000 0.000) 0.105 3.564 ( -2.668 0.000 0.000) 2.668 3.672 ( -5.520 0.000 0.000) 5.520 3.788 ( 4.224 0.000 0.000) 4.224 3.788 ( 4.340 0.000 0.000) 4.340 3.889 ( 1.711 0.000 0.000) 1.711 3.938 ( 3.505 0.000 0.000) 3.505 3.952 ( -3.131 0.000 0.000) 3.131 3.997 ( 1.943 0.000 0.000) 1.943 4.092 ( 0.241 0.000 0.000) 0.241 4.101 ( 1.787 0.000 0.000) 1.787 4.106 ( -0.395 0.000 0.000) 0.395 4.111 ( 0.902 0.000 0.000) 0.902 4.114 ( 1.081 0.000 0.000) 1.081 4.131 ( 0.443 0.000 0.000) 0.443 4.150 ( -0.408 0.000 0.000) 0.408 4.164 ( 0.522 0.000 0.000) 0.522 4.180 ( -3.156 0.000 0.000) 3.156 4.277 ( 2.992 0.000 0.000) 2.992 4.292 ( -2.010 0.000 0.000) 2.010 4.378 ( -0.034 0.000 0.000) 0.034 4.380 ( -0.106 0.000 0.000) 0.106 4.404 ( 0.151 0.000 0.000) 0.151 4.410 ( -5.465 0.000 0.000) 5.465 4.413 ( -0.292 0.000 0.000) 0.292 4.422 ( 0.565 0.000 0.000) 0.565 4.478 ( -1.225 0.000 0.000) 1.225 4.536 ( 0.927 0.000 0.000) 0.927 4.581 ( -0.871 0.000 0.000) 0.871 4.582 ( -1.019 0.000 0.000) 1.019 4.592 ( 0.776 0.000 0.000) 0.776 4.602 ( 1.777 0.000 0.000) 1.777 4.615 ( 5.522 0.000 0.000) 5.522 4.673 ( -1.420 0.000 0.000) 1.420 4.684 ( 3.176 0.000 0.000) 3.176 4.728 ( 1.978 0.000 0.000) 1.978 4.735 ( -0.704 0.000 0.000) 0.704 4.760 ( 0.584 0.000 0.000) 0.584 4.778 ( 0.026 0.000 0.000) 0.026 4.821 ( 1.557 0.000 0.000) 1.557 4.823 ( -0.124 0.000 0.000) 0.124 4.828 ( -0.140 0.000 0.000) 0.140 4.840 ( 3.317 0.000 0.000) 3.317 4.849 ( -0.819 0.000 0.000) 0.819 4.885 ( 0.559 0.000 0.000) 0.559 4.912 ( -0.961 0.000 0.000) 0.961 4.950 ( 1.394 0.000 0.000) 1.394 4.988 ( 0.321 0.000 0.000) 0.321 4.999 ( -0.090 0.000 0.000) 0.090 5.023 ( 0.296 0.000 0.000) 0.296 5.027 ( 2.302 0.000 0.000) 2.302 5.028 ( 3.682 0.000 0.000) 3.682 5.036 ( -0.199 0.000 0.000) 0.199 5.098 ( -2.959 0.000 0.000) 2.959 5.200 ( -6.982 0.000 0.000) 6.982 5.223 ( -0.490 0.000 0.000) 0.490 5.312 ( -2.375 0.000 0.000) 2.375 5.390 ( 0.076 0.000 0.000) 0.076 5.407 ( -1.443 0.000 0.000) 1.443 5.448 ( 0.602 0.000 0.000) 0.602 5.468 ( 0.743 0.000 0.000) 0.743 5.474 ( -0.540 0.000 0.000) 0.540 5.478 ( -2.802 0.000 0.000) 2.802 5.501 ( -0.681 0.000 0.000) 0.681 5.511 ( -0.681 0.000 0.000) 0.681 5.568 ( 3.404 0.000 0.000) 3.404 5.619 ( 1.210 0.000 0.000) 1.210 5.712 ( 2.069 0.000 0.000) 2.069 5.739 ( -2.168 0.000 0.000) 2.168 5.796 ( -2.419 0.000 0.000) 2.419 5.856 ( -1.810 0.000 0.000) 1.810 5.921 ( 1.714 0.000 0.000) 1.714 5.959 ( 2.473 0.000 0.000) 2.473 6.129 ( 1.505 0.000 0.000) 1.505 6.238 ( -1.343 0.000 0.000) 1.343 6.301 ( 2.779 0.000 0.000) 2.779 6.316 ( 4.795 0.000 0.000) 4.795 6.417 ( -2.583 0.000 0.000) 2.583 6.436 ( -3.055 0.000 0.000) 3.055 6.465 ( -0.368 0.000 0.000) 0.368 6.562 ( -3.261 0.000 0.000) 3.261 ======================= Grid point 2 (3/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( -14.726 0.000 0.000) 14.726 0.586 ( 14.726 0.000 0.000) 14.726 0.637 ( -15.436 0.000 0.000) 15.436 0.637 ( 15.436 0.000 0.000) 15.436 0.843 ( -1.027 0.000 0.000) 1.027 0.843 ( 1.027 0.000 0.000) 1.027 0.935 ( -0.726 0.000 0.000) 0.726 0.935 ( 0.726 0.000 0.000) 0.726 0.995 ( -20.965 0.000 0.000) 20.965 0.995 ( 20.965 0.000 0.000) 20.965 1.155 ( -1.561 0.000 0.000) 1.561 1.155 ( 1.561 0.000 0.000) 1.561 1.224 ( -4.757 0.000 0.000) 4.757 1.224 ( 4.757 0.000 0.000) 4.757 1.305 ( -6.018 0.000 0.000) 6.018 1.305 ( 6.018 0.000 0.000) 6.018 1.352 ( -6.504 0.000 0.000) 6.504 1.352 ( 6.504 0.000 0.000) 6.504 1.397 ( -0.864 0.000 0.000) 0.864 1.397 ( 0.864 0.000 0.000) 0.864 1.428 ( -3.345 0.000 0.000) 3.345 1.428 ( 3.345 0.000 0.000) 3.345 1.469 ( -1.080 0.000 0.000) 1.080 1.469 ( 1.080 0.000 0.000) 1.080 1.469 ( -3.897 0.000 0.000) 3.897 1.469 ( 3.897 0.000 0.000) 3.897 1.671 ( -0.786 0.000 0.000) 0.786 1.671 ( 0.786 0.000 0.000) 0.786 1.829 ( -1.939 0.000 0.000) 1.939 1.829 ( 1.939 0.000 0.000) 1.939 1.858 ( -1.949 0.000 0.000) 1.949 1.858 ( 1.949 0.000 0.000) 1.949 1.962 ( -4.904 0.000 0.000) 4.904 1.962 ( 4.904 0.000 0.000) 4.904 2.005 ( -0.624 0.000 0.000) 0.624 2.005 ( 0.624 0.000 0.000) 0.624 2.118 ( -0.148 0.000 0.000) 0.148 2.118 ( 0.148 0.000 0.000) 0.148 2.146 ( -1.790 0.000 0.000) 1.790 2.146 ( 1.790 0.000 0.000) 1.790 2.177 ( -2.319 0.000 0.000) 2.319 2.177 ( 2.319 0.000 0.000) 2.319 2.223 ( -2.977 0.000 0.000) 2.977 2.223 ( 2.977 0.000 0.000) 2.977 2.329 ( -1.626 0.000 0.000) 1.626 2.329 ( 1.626 0.000 0.000) 1.626 2.401 ( -4.843 0.000 0.000) 4.843 2.401 ( 4.843 0.000 0.000) 4.843 2.720 ( -4.298 0.000 0.000) 4.298 2.720 ( 4.298 0.000 0.000) 4.298 2.928 ( -0.079 0.000 0.000) 0.079 2.928 ( 0.079 0.000 0.000) 0.079 3.024 ( -2.038 0.000 0.000) 2.038 3.024 ( 2.038 0.000 0.000) 2.038 3.060 ( -1.028 0.000 0.000) 1.028 3.060 ( 1.028 0.000 0.000) 1.028 3.222 ( -5.263 0.000 0.000) 5.263 3.222 ( 5.263 0.000 0.000) 5.263 3.272 ( -0.199 0.000 0.000) 0.199 3.272 ( 0.199 0.000 0.000) 0.199 3.303 ( -3.677 0.000 0.000) 3.677 3.303 ( 3.677 0.000 0.000) 3.677 3.434 ( -0.157 0.000 0.000) 0.157 3.434 ( 0.157 0.000 0.000) 0.157 3.585 ( -3.755 0.000 0.000) 3.755 3.585 ( 3.755 0.000 0.000) 3.755 3.844 ( -0.310 0.000 0.000) 0.310 3.844 ( 0.310 0.000 0.000) 0.310 3.887 ( -2.346 0.000 0.000) 2.346 3.887 ( 2.346 0.000 0.000) 2.346 4.017 ( -1.666 0.000 0.000) 1.666 4.017 ( 1.666 0.000 0.000) 1.666 4.098 ( -0.446 0.000 0.000) 0.446 4.098 ( 0.446 0.000 0.000) 0.446 4.109 ( -1.709 0.000 0.000) 1.709 4.109 ( 1.709 0.000 0.000) 1.709 4.128 ( -0.679 0.000 0.000) 0.679 4.128 ( 0.679 0.000 0.000) 0.679 4.141 ( -0.600 0.000 0.000) 0.600 4.141 ( 0.600 0.000 0.000) 0.600 4.234 ( -4.887 0.000 0.000) 4.887 4.234 ( 4.887 0.000 0.000) 4.887 4.323 ( -3.233 0.000 0.000) 3.233 4.323 ( 3.233 0.000 0.000) 3.233 4.379 ( -0.060 0.000 0.000) 0.060 4.379 ( 0.060 0.000 0.000) 0.060 4.408 ( -0.287 0.000 0.000) 0.287 4.408 ( 0.287 0.000 0.000) 0.287 4.449 ( -1.901 0.000 0.000) 1.901 4.449 ( 1.901 0.000 0.000) 1.901 4.559 ( -1.414 0.000 0.000) 1.414 4.559 ( 1.414 0.000 0.000) 1.414 4.583 ( -0.986 0.000 0.000) 0.986 4.583 ( 0.986 0.000 0.000) 0.986 4.639 ( -2.189 0.000 0.000) 2.189 4.639 ( 2.189 0.000 0.000) 2.189 4.704 ( -3.079 0.000 0.000) 3.079 4.704 ( 3.079 0.000 0.000) 3.079 4.747 ( -2.835 0.000 0.000) 2.835 4.747 ( 2.835 0.000 0.000) 2.835 4.773 ( -0.637 0.000 0.000) 0.637 4.773 ( 0.637 0.000 0.000) 0.637 4.804 ( -0.690 0.000 0.000) 0.690 4.804 ( 0.690 0.000 0.000) 0.690 4.833 ( -0.717 0.000 0.000) 0.717 4.833 ( 0.717 0.000 0.000) 0.717 4.891 ( -0.780 0.000 0.000) 0.780 4.891 ( 0.780 0.000 0.000) 0.780 4.954 ( -2.749 0.000 0.000) 2.749 4.954 ( 2.749 0.000 0.000) 2.749 4.995 ( -0.364 0.000 0.000) 0.364 4.995 ( 0.364 0.000 0.000) 0.364 5.030 ( -0.418 0.000 0.000) 0.418 5.030 ( 0.418 0.000 0.000) 0.418 5.044 ( -0.612 0.000 0.000) 0.612 5.044 ( 0.612 0.000 0.000) 0.612 5.107 ( -3.155 0.000 0.000) 3.155 5.107 ( 3.155 0.000 0.000) 3.155 5.235 ( -3.349 0.000 0.000) 3.349 5.235 ( 3.349 0.000 0.000) 3.349 5.394 ( -0.422 0.000 0.000) 0.422 5.394 ( 0.422 0.000 0.000) 0.422 5.461 ( -0.802 0.000 0.000) 0.802 5.461 ( 0.802 0.000 0.000) 0.802 5.478 ( -1.853 0.000 0.000) 1.853 5.478 ( 1.853 0.000 0.000) 1.853 5.485 ( -1.007 0.000 0.000) 1.007 5.485 ( 1.007 0.000 0.000) 1.007 5.622 ( -1.492 0.000 0.000) 1.492 5.622 ( 1.492 0.000 0.000) 1.492 5.734 ( -1.371 0.000 0.000) 1.371 5.734 ( 1.371 0.000 0.000) 1.371 5.796 ( -3.868 0.000 0.000) 3.868 5.796 ( 3.868 0.000 0.000) 3.868 5.951 ( -1.484 0.000 0.000) 1.484 5.951 ( 1.484 0.000 0.000) 1.484 6.196 ( -3.487 0.000 0.000) 3.487 6.196 ( 3.487 0.000 0.000) 3.487 6.345 ( -3.898 0.000 0.000) 3.898 6.345 ( 3.898 0.000 0.000) 3.898 6.400 ( -2.290 0.000 0.000) 2.290 6.400 ( 2.290 0.000 0.000) 2.290 6.489 ( -3.799 0.000 0.000) 3.799 6.489 ( 3.799 0.000 0.000) 3.799 ======================= Grid point 5 (4/42) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.323 ( 0.000 16.619 0.000) 16.619 0.329 ( 0.000 17.363 0.000) 17.363 0.677 ( 0.000 31.074 0.000) 31.074 0.849 ( 0.000 1.558 0.000) 1.558 0.868 ( 0.000 5.712 0.000) 5.712 0.887 ( 0.000 0.555 0.000) 0.555 0.976 ( 0.000 1.564 0.000) 1.564 1.024 ( 0.000 1.698 0.000) 1.698 1.121 ( 0.000 1.988 0.000) 1.988 1.127 ( 0.000 5.563 0.000) 5.563 1.175 ( 0.000 -2.052 0.000) 2.052 1.217 ( 0.000 7.118 0.000) 7.118 1.233 ( 0.000 2.051 0.000) 2.051 1.235 ( 0.000 3.624 0.000) 3.624 1.278 ( 0.000 1.654 0.000) 1.654 1.371 ( 0.000 4.572 0.000) 4.572 1.411 ( 0.000 1.307 0.000) 1.307 1.418 ( 0.000 3.820 0.000) 3.820 1.471 ( 0.000 4.750 0.000) 4.750 1.490 ( 0.000 2.471 0.000) 2.471 1.500 ( 0.000 8.604 0.000) 8.604 1.519 ( 0.000 5.583 0.000) 5.583 1.528 ( 0.000 5.478 0.000) 5.478 1.538 ( 0.000 1.127 0.000) 1.127 1.574 ( 0.000 7.225 0.000) 7.225 1.604 ( 0.000 3.893 0.000) 3.893 1.628 ( 0.000 6.133 0.000) 6.133 1.642 ( 0.000 0.834 0.000) 0.834 1.731 ( 0.000 5.134 0.000) 5.134 1.763 ( 0.000 -2.355 0.000) 2.355 1.834 ( 0.000 5.530 0.000) 5.530 1.840 ( 0.000 -1.274 0.000) 1.274 1.853 ( 0.000 0.114 0.000) 0.114 2.066 ( 0.000 4.087 0.000) 4.087 2.067 ( 0.000 0.568 0.000) 0.568 2.079 ( 0.000 -1.882 0.000) 1.882 2.095 ( 0.000 -1.635 0.000) 1.635 2.099 ( 0.000 -0.982 0.000) 0.982 2.140 ( 0.000 5.705 0.000) 5.705 2.225 ( 0.000 3.964 0.000) 3.964 2.233 ( 0.000 3.528 0.000) 3.528 2.238 ( 0.000 4.483 0.000) 4.483 2.252 ( 0.000 6.984 0.000) 6.984 2.346 ( 0.000 1.217 0.000) 1.217 2.364 ( 0.000 5.579 0.000) 5.579 2.415 ( 0.000 3.662 0.000) 3.662 2.420 ( 0.000 5.329 0.000) 5.329 2.490 ( 0.000 -0.604 0.000) 0.604 2.543 ( 0.000 0.434 0.000) 0.434 2.663 ( 0.000 -0.415 0.000) 0.415 2.902 ( 0.000 -3.544 0.000) 3.544 2.924 ( 0.000 -2.859 0.000) 2.859 2.943 ( 0.000 -0.150 0.000) 0.150 3.007 ( 0.000 0.936 0.000) 0.936 3.016 ( 0.000 -1.084 0.000) 1.084 3.125 ( 0.000 -2.396 0.000) 2.396 3.238 ( 0.000 1.215 0.000) 1.215 3.309 ( 0.000 2.016 0.000) 2.016 3.319 ( 0.000 2.597 0.000) 2.597 3.324 ( 0.000 4.303 0.000) 4.303 3.361 ( 0.000 3.939 0.000) 3.939 3.385 ( 0.000 0.480 0.000) 0.480 3.469 ( 0.000 3.264 0.000) 3.264 3.479 ( 0.000 3.408 0.000) 3.408 3.660 ( 0.000 0.088 0.000) 0.088 3.669 ( 0.000 0.085 0.000) 0.085 3.740 ( 0.000 -0.470 0.000) 0.470 3.777 ( 0.000 1.939 0.000) 1.939 3.817 ( 0.000 0.659 0.000) 0.659 3.915 ( 0.000 -0.896 0.000) 0.896 3.917 ( 0.000 -3.312 0.000) 3.312 3.968 ( 0.000 -0.263 0.000) 0.263 4.014 ( 0.000 -4.943 0.000) 4.943 4.081 ( 0.000 -1.457 0.000) 1.457 4.081 ( 0.000 -1.305 0.000) 1.305 4.084 ( 0.000 1.058 0.000) 1.058 4.113 ( 0.000 -0.928 0.000) 0.928 4.148 ( 0.000 1.515 0.000) 1.515 4.161 ( 0.000 -0.352 0.000) 0.352 4.169 ( 0.000 2.655 0.000) 2.655 4.190 ( 0.000 0.714 0.000) 0.714 4.231 ( 0.000 2.441 0.000) 2.441 4.255 ( 0.000 3.114 0.000) 3.114 4.319 ( 0.000 -0.773 0.000) 0.773 4.373 ( 0.000 -1.874 0.000) 1.874 4.395 ( 0.000 -4.142 0.000) 4.142 4.452 ( 0.000 5.539 0.000) 5.539 4.454 ( 0.000 2.717 0.000) 2.717 4.470 ( 0.000 5.209 0.000) 5.209 4.509 ( 0.000 -1.121 0.000) 1.121 4.539 ( 0.000 -2.539 0.000) 2.539 4.543 ( 0.000 -0.044 0.000) 0.044 4.565 ( 0.000 2.222 0.000) 2.222 4.605 ( 0.000 0.413 0.000) 0.413 4.614 ( 0.000 0.846 0.000) 0.846 4.638 ( 0.000 0.499 0.000) 0.499 4.640 ( 0.000 -2.628 0.000) 2.628 4.656 ( 0.000 5.256 0.000) 5.256 4.701 ( 0.000 4.575 0.000) 4.575 4.719 ( 0.000 1.124 0.000) 1.124 4.728 ( 0.000 -2.124 0.000) 2.124 4.751 ( 0.000 -3.610 0.000) 3.610 4.797 ( 0.000 -2.256 0.000) 2.256 4.819 ( 0.000 3.475 0.000) 3.475 4.856 ( 0.000 1.658 0.000) 1.658 4.867 ( 0.000 -1.088 0.000) 1.088 4.888 ( 0.000 2.051 0.000) 2.051 4.895 ( 0.000 7.689 0.000) 7.689 4.951 ( 0.000 0.035 0.000) 0.035 4.957 ( 0.000 0.125 0.000) 0.125 4.971 ( 0.000 1.049 0.000) 1.049 5.002 ( 0.000 6.035 0.000) 6.035 5.070 ( 0.000 6.725 0.000) 6.725 5.101 ( 0.000 5.948 0.000) 5.948 5.101 ( 0.000 4.570 0.000) 4.570 5.169 ( 0.000 4.228 0.000) 4.228 5.200 ( 0.000 0.857 0.000) 0.857 5.236 ( 0.000 -4.697 0.000) 4.697 5.242 ( 0.000 2.313 0.000) 2.313 5.361 ( 0.000 -1.858 0.000) 1.858 5.400 ( 0.000 -4.960 0.000) 4.960 5.430 ( 0.000 -0.396 0.000) 0.396 5.433 ( 0.000 -2.189 0.000) 2.189 5.442 ( 0.000 -1.139 0.000) 1.139 5.483 ( 0.000 2.895 0.000) 2.895 5.495 ( 0.000 1.404 0.000) 1.404 5.504 ( 0.000 -1.048 0.000) 1.048 5.524 ( 0.000 -0.232 0.000) 0.232 5.583 ( 0.000 2.369 0.000) 2.369 5.678 ( 0.000 -3.980 0.000) 3.980 5.717 ( 0.000 -5.837 0.000) 5.837 5.764 ( 0.000 -5.217 0.000) 5.217 5.829 ( 0.000 -1.974 0.000) 1.974 5.860 ( 0.000 -1.426 0.000) 1.426 5.884 ( 0.000 -2.321 0.000) 2.321 6.001 ( 0.000 -0.938 0.000) 0.938 6.033 ( 0.000 0.618 0.000) 0.618 6.159 ( 0.000 -1.428 0.000) 1.428 6.207 ( 0.000 -4.134 0.000) 4.134 6.299 ( 0.000 -0.073 0.000) 0.073 6.371 ( 0.000 -6.639 0.000) 6.639 6.383 ( 0.000 -2.443 0.000) 2.443 6.436 ( 0.000 -3.045 0.000) 3.045 6.525 ( 0.000 -6.295 0.000) 6.295 ======================= Grid point 6 (5/42) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.453 ( 11.659 11.355 0.000) 16.275 0.461 ( 12.258 10.825 0.000) 16.354 0.804 ( 11.585 18.239 0.000) 21.608 0.817 ( -3.917 1.707 0.000) 4.273 0.890 ( -6.857 3.905 0.000) 7.891 0.929 ( 1.842 7.062 0.000) 7.298 0.943 ( 5.564 2.855 0.000) 6.254 0.958 ( -6.106 6.171 0.000) 8.681 1.053 ( -2.474 6.990 0.000) 7.415 1.111 ( -0.207 -1.950 0.000) 1.961 1.190 ( -5.502 1.348 0.000) 5.664 1.194 ( 3.387 2.152 0.000) 4.013 1.237 ( -0.538 2.328 0.000) 2.390 1.247 ( -0.684 0.074 0.000) 0.688 1.302 ( 0.510 2.353 0.000) 2.408 1.327 ( -2.764 1.613 0.000) 3.200 1.343 ( -4.141 2.740 0.000) 4.966 1.441 ( 1.102 6.381 0.000) 6.476 1.446 ( -3.268 3.478 0.000) 4.772 1.464 ( -0.528 3.962 0.000) 3.997 1.479 ( -2.344 3.579 0.000) 4.278 1.497 ( -3.796 5.638 0.000) 6.797 1.535 ( 1.338 6.495 0.000) 6.631 1.560 ( 1.654 7.110 0.000) 7.300 1.575 ( 0.389 7.112 0.000) 7.123 1.606 ( -1.249 8.401 0.000) 8.493 1.626 ( 3.954 2.566 0.000) 4.714 1.669 ( 0.375 0.578 0.000) 0.689 1.796 ( 4.360 2.884 0.000) 5.227 1.812 ( 3.285 -1.517 0.000) 3.619 1.838 ( -0.071 1.384 0.000) 1.386 1.856 ( 4.311 2.180 0.000) 4.831 1.873 ( 0.390 -0.590 0.000) 0.707 1.985 ( -3.669 -0.999 0.000) 3.803 2.063 ( -0.170 3.280 0.000) 3.285 2.077 ( -0.653 3.542 0.000) 3.601 2.096 ( 1.153 -1.712 0.000) 2.064 2.113 ( 1.044 -0.119 0.000) 1.050 2.183 ( 1.118 4.560 0.000) 4.695 2.200 ( -1.776 3.609 0.000) 4.022 2.238 ( -2.230 7.284 0.000) 7.618 2.255 ( -0.386 2.116 0.000) 2.151 2.259 ( 0.410 4.767 0.000) 4.785 2.307 ( 2.067 1.180 0.000) 2.380 2.309 ( -5.302 2.869 0.000) 6.028 2.396 ( -1.189 5.244 0.000) 5.377 2.409 ( -0.962 5.222 0.000) 5.310 2.468 ( -2.599 0.638 0.000) 2.676 2.611 ( 5.320 -0.882 0.000) 5.392 2.713 ( 1.865 -3.467 0.000) 3.937 2.894 ( -1.027 -2.190 0.000) 2.418 2.897 ( -0.405 -3.032 0.000) 3.059 3.001 ( 3.776 -0.773 0.000) 3.854 3.011 ( 0.220 -1.310 0.000) 1.328 3.014 ( 1.041 0.390 0.000) 1.111 3.098 ( -2.864 -0.279 0.000) 2.877 3.231 ( -3.926 2.522 0.000) 4.667 3.250 ( 1.628 0.549 0.000) 1.718 3.282 ( -3.768 0.724 0.000) 3.837 3.329 ( -0.202 4.317 0.000) 4.322 3.372 ( -1.383 1.622 0.000) 2.132 3.376 ( -1.747 3.959 0.000) 4.327 3.467 ( -0.633 2.958 0.000) 3.025 3.471 ( -0.317 3.242 0.000) 3.257 3.573 ( -1.804 1.147 0.000) 2.137 3.689 ( -5.426 1.792 0.000) 5.714 3.769 ( 4.753 -1.346 0.000) 4.940 3.777 ( 3.454 -0.614 0.000) 3.508 3.894 ( 0.013 0.338 0.000) 0.338 3.914 ( -0.676 -3.299 0.000) 3.367 3.921 ( 4.379 -1.117 0.000) 4.519 3.961 ( -0.488 -0.765 0.000) 0.907 4.001 ( -0.359 -5.045 0.000) 5.058 4.092 ( -0.724 -1.839 0.000) 1.976 4.098 ( 1.117 -0.628 0.000) 1.282 4.099 ( 0.778 -1.732 0.000) 1.898 4.124 ( 1.638 -0.152 0.000) 1.645 4.154 ( 0.470 1.949 0.000) 2.005 4.162 ( 0.179 1.711 0.000) 1.720 4.203 ( 1.274 2.276 0.000) 2.608 4.214 ( -0.613 2.760 0.000) 2.827 4.273 ( -0.805 -3.599 0.000) 3.688 4.276 ( 0.959 0.851 0.000) 1.282 4.294 ( 1.827 -1.109 0.000) 2.138 4.372 ( 0.137 -3.445 0.000) 3.448 4.382 ( 1.516 -2.443 0.000) 2.875 4.440 ( -0.649 3.748 0.000) 3.803 4.454 ( 0.070 5.577 0.000) 5.577 4.475 ( 0.162 5.676 0.000) 5.679 4.492 ( -0.940 -0.233 0.000) 0.968 4.559 ( 0.929 -1.558 0.000) 1.814 4.571 ( -0.677 -0.573 0.000) 0.887 4.589 ( 3.282 0.116 0.000) 3.284 4.611 ( 3.681 0.112 0.000) 3.683 4.631 ( 1.108 3.875 0.000) 4.030 4.644 ( -0.929 3.081 0.000) 3.218 4.654 ( 0.492 0.076 0.000) 0.498 4.674 ( 3.177 -0.996 0.000) 3.329 4.723 ( 0.288 -1.039 0.000) 1.079 4.732 ( 3.665 1.918 0.000) 4.136 4.735 ( 0.742 1.112 0.000) 1.337 4.783 ( 3.037 -2.407 0.000) 3.875 4.804 ( -0.688 -1.449 0.000) 1.604 4.824 ( -0.412 1.319 0.000) 1.382 4.834 ( -0.224 -0.404 0.000) 0.462 4.865 ( -2.424 1.738 0.000) 2.983 4.886 ( -0.623 2.281 0.000) 2.364 4.893 ( 1.744 1.521 0.000) 2.314 4.936 ( 0.792 5.602 0.000) 5.658 4.985 ( 2.483 -0.003 0.000) 2.483 5.008 ( 0.729 5.144 0.000) 5.195 5.018 ( 3.133 -0.125 0.000) 3.136 5.066 ( -0.234 5.453 0.000) 5.458 5.093 ( -0.801 4.244 0.000) 4.319 5.094 ( -2.069 5.321 0.000) 5.709 5.111 ( -5.177 1.783 0.000) 5.476 5.133 ( -3.137 3.720 0.000) 4.866 5.234 ( -3.510 -1.773 0.000) 3.933 5.265 ( 2.100 4.437 0.000) 4.909 5.345 ( -2.492 -0.596 0.000) 2.562 5.389 ( -0.972 -0.269 0.000) 1.008 5.391 ( -1.048 -1.372 0.000) 1.727 5.407 ( -0.606 -4.110 0.000) 4.155 5.453 ( -2.777 1.571 0.000) 3.190 5.455 ( 0.866 -0.214 0.000) 0.892 5.506 ( -1.479 -1.158 0.000) 1.878 5.523 ( 1.497 0.667 0.000) 1.639 5.533 ( 0.353 1.806 0.000) 1.840 5.600 ( 1.627 2.051 0.000) 2.618 5.659 ( -0.642 -2.338 0.000) 2.424 5.697 ( -0.680 -3.965 0.000) 4.023 5.721 ( -3.994 1.689 0.000) 4.337 5.820 ( -3.085 2.325 0.000) 3.863 5.826 ( -1.176 -2.416 0.000) 2.687 5.889 ( 0.424 -2.851 0.000) 2.882 5.903 ( -0.698 -2.708 0.000) 2.796 6.098 ( 3.445 -2.236 0.000) 4.107 6.199 ( -0.966 -3.788 0.000) 3.910 6.252 ( 6.817 -4.200 0.000) 8.007 6.295 ( 0.352 -1.185 0.000) 1.236 6.359 ( -1.078 -6.044 0.000) 6.139 6.399 ( 0.596 -4.165 0.000) 4.208 6.400 ( -3.593 -2.667 0.000) 4.474 6.496 ( -3.135 -6.079 0.000) 6.840 ======================= Grid point 7 (6/42) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.664 ( -0.563 6.643 0.000) 6.667 0.664 ( 0.563 6.643 0.000) 6.667 0.704 ( -1.282 5.726 0.000) 5.868 0.704 ( 1.282 5.726 0.000) 5.868 0.896 ( -0.958 3.873 0.000) 3.990 0.896 ( 0.958 3.873 0.000) 3.990 1.033 ( -4.124 7.619 0.000) 8.663 1.033 ( 4.124 7.619 0.000) 8.663 1.080 ( -13.240 8.125 0.000) 15.534 1.080 ( 13.240 8.125 0.000) 15.534 1.116 ( -0.901 -2.858 0.000) 2.997 1.116 ( 0.901 -2.858 0.000) 2.997 1.243 ( -2.258 2.395 0.000) 3.292 1.243 ( 2.258 2.395 0.000) 3.292 1.323 ( -7.051 1.748 0.000) 7.264 1.323 ( 7.051 1.748 0.000) 7.264 1.356 ( -4.950 3.621 0.000) 6.132 1.356 ( 4.950 3.621 0.000) 6.132 1.447 ( -0.791 3.465 0.000) 3.554 1.447 ( 0.791 3.465 0.000) 3.554 1.459 ( -0.762 6.168 0.000) 6.214 1.459 ( 0.762 6.168 0.000) 6.214 1.560 ( -2.061 6.551 0.000) 6.867 1.560 ( 2.061 6.551 0.000) 6.867 1.578 ( -0.881 7.798 0.000) 7.848 1.578 ( 0.881 7.798 0.000) 7.848 1.678 ( -0.622 2.370 0.000) 2.450 1.678 ( 0.622 2.370 0.000) 2.450 1.829 ( -0.889 -0.234 0.000) 0.919 1.829 ( 0.889 -0.234 0.000) 0.919 1.846 ( -1.465 0.472 0.000) 1.539 1.846 ( 1.465 0.472 0.000) 1.539 1.963 ( -3.290 0.235 0.000) 3.298 1.963 ( 3.290 0.235 0.000) 3.298 2.064 ( -0.475 3.229 0.000) 3.264 2.064 ( 0.475 3.229 0.000) 3.264 2.119 ( -0.730 -0.816 0.000) 1.095 2.119 ( 0.730 -0.816 0.000) 1.095 2.183 ( -0.733 3.559 0.000) 3.634 2.183 ( 0.733 3.559 0.000) 3.634 2.213 ( -3.345 4.200 0.000) 5.369 2.213 ( 3.345 4.200 0.000) 5.369 2.254 ( -0.850 5.512 0.000) 5.577 2.254 ( 0.850 5.512 0.000) 5.577 2.386 ( -1.447 2.916 0.000) 3.255 2.386 ( 1.447 2.916 0.000) 3.255 2.402 ( -3.013 2.775 0.000) 4.096 2.402 ( 3.013 2.775 0.000) 4.096 2.693 ( -3.400 -2.279 0.000) 4.093 2.693 ( 3.400 -2.279 0.000) 4.093 2.892 ( -0.278 -2.901 0.000) 2.914 2.892 ( 0.278 -2.901 0.000) 2.914 3.022 ( -1.004 -0.320 0.000) 1.054 3.022 ( 1.004 -0.320 0.000) 1.054 3.055 ( -1.465 0.105 0.000) 1.469 3.055 ( 1.465 0.105 0.000) 1.469 3.214 ( -2.522 0.624 0.000) 2.598 3.214 ( 2.522 0.624 0.000) 2.598 3.302 ( -4.010 1.015 0.000) 4.136 3.302 ( 4.010 1.015 0.000) 4.136 3.343 ( -1.174 4.841 0.000) 4.982 3.343 ( 1.174 4.841 0.000) 4.982 3.463 ( -0.147 2.640 0.000) 2.644 3.463 ( 0.147 2.640 0.000) 2.644 3.604 ( -3.829 1.961 0.000) 4.302 3.604 ( 3.829 1.961 0.000) 4.302 3.821 ( -0.360 -1.627 0.000) 1.666 3.821 ( 0.360 -1.627 0.000) 1.666 3.884 ( -1.405 -0.374 0.000) 1.454 3.884 ( 1.405 -0.374 0.000) 1.454 3.964 ( -0.473 -4.034 0.000) 4.061 3.964 ( 0.473 -4.034 0.000) 4.061 4.043 ( -4.324 -1.386 0.000) 4.541 4.043 ( 4.324 -1.386 0.000) 4.541 4.108 ( -0.001 -1.466 0.000) 1.466 4.108 ( 0.001 -1.466 0.000) 1.466 4.161 ( -0.274 2.290 0.000) 2.307 4.161 ( 0.274 2.290 0.000) 2.307 4.171 ( -3.004 0.686 0.000) 3.082 4.171 ( 3.004 0.686 0.000) 3.082 4.241 ( -2.715 0.898 0.000) 2.860 4.241 ( 2.715 0.898 0.000) 2.860 4.277 ( -0.271 -1.912 0.000) 1.931 4.277 ( 0.271 -1.912 0.000) 1.931 4.404 ( -0.537 -2.081 0.000) 2.149 4.404 ( 0.537 -2.081 0.000) 2.149 4.446 ( -1.200 4.541 0.000) 4.697 4.446 ( 1.200 4.541 0.000) 4.697 4.476 ( -0.339 3.689 0.000) 3.705 4.476 ( 0.339 3.689 0.000) 3.705 4.562 ( -0.209 -0.956 0.000) 0.978 4.562 ( 0.209 -0.956 0.000) 0.978 4.633 ( -0.702 3.379 0.000) 3.451 4.633 ( 0.702 3.379 0.000) 3.451 4.647 ( -1.152 1.705 0.000) 2.058 4.647 ( 1.152 1.705 0.000) 2.058 4.691 ( -3.382 -0.895 0.000) 3.498 4.691 ( 3.382 -0.895 0.000) 3.498 4.747 ( -4.170 -0.260 0.000) 4.178 4.747 ( 4.170 -0.260 0.000) 4.178 4.777 ( -0.785 -0.621 0.000) 1.001 4.777 ( 0.785 -0.621 0.000) 1.001 4.806 ( -3.131 1.045 0.000) 3.301 4.806 ( 3.131 1.045 0.000) 3.301 4.832 ( -0.327 -0.989 0.000) 1.042 4.832 ( 0.327 -0.989 0.000) 1.042 4.912 ( -1.040 1.662 0.000) 1.961 4.912 ( 1.040 1.662 0.000) 1.961 4.976 ( -4.123 3.164 0.000) 5.198 4.976 ( 4.123 3.164 0.000) 5.198 5.024 ( -1.512 2.761 0.000) 3.148 5.024 ( 1.512 2.761 0.000) 3.148 5.059 ( -2.810 0.912 0.000) 2.954 5.059 ( 2.810 0.912 0.000) 2.954 5.096 ( -0.238 6.224 0.000) 6.229 5.096 ( 0.238 6.224 0.000) 6.229 5.126 ( -6.309 1.616 0.000) 6.513 5.126 ( 6.309 1.616 0.000) 6.513 5.310 ( -2.378 3.956 0.000) 4.616 5.310 ( 2.378 3.956 0.000) 4.616 5.380 ( -0.263 -0.261 0.000) 0.371 5.380 ( 0.263 -0.261 0.000) 0.371 5.410 ( -1.016 -2.654 0.000) 2.842 5.410 ( 1.016 -2.654 0.000) 2.842 5.474 ( -1.386 -0.517 0.000) 1.480 5.474 ( 1.386 -0.517 0.000) 1.480 5.533 ( -0.043 2.606 0.000) 2.606 5.533 ( 0.043 2.606 0.000) 2.606 5.627 ( -1.575 -0.565 0.000) 1.674 5.627 ( 1.575 -0.565 0.000) 1.674 5.714 ( -0.941 -1.936 0.000) 2.153 5.714 ( 0.941 -1.936 0.000) 2.153 5.796 ( -0.906 1.291 0.000) 1.578 5.796 ( 0.906 1.291 0.000) 1.578 5.891 ( -0.092 -5.365 0.000) 5.366 5.891 ( 0.092 -5.365 0.000) 5.366 6.167 ( -2.966 -2.818 0.000) 4.091 6.167 ( 2.966 -2.818 0.000) 4.091 6.322 ( -3.078 -2.325 0.000) 3.858 6.322 ( 3.078 -2.325 0.000) 3.858 6.345 ( -2.425 -4.828 0.000) 5.403 6.345 ( 2.425 -4.828 0.000) 5.403 6.427 ( -3.556 -5.238 0.000) 6.331 6.427 ( 3.556 -5.238 0.000) 6.331 ======================= Grid point 10 (7/42) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.648 ( 0.000 16.259 0.000) 16.259 0.678 ( 0.000 17.741 0.000) 17.741 0.889 ( 0.000 2.680 0.000) 2.680 0.911 ( 0.000 2.950 0.000) 2.950 0.932 ( 0.000 5.435 0.000) 5.435 1.009 ( 0.000 3.912 0.000) 3.912 1.080 ( 0.000 3.911 0.000) 3.911 1.171 ( 0.000 5.314 0.000) 5.314 1.179 ( 0.000 3.840 0.000) 3.840 1.186 ( 0.000 1.480 0.000) 1.480 1.293 ( 0.000 3.310 0.000) 3.310 1.319 ( 0.000 3.287 0.000) 3.287 1.350 ( 0.000 5.995 0.000) 5.995 1.355 ( 0.000 25.689 0.000) 25.689 1.365 ( 0.000 6.768 0.000) 6.768 1.421 ( 0.000 0.756 0.000) 0.756 1.457 ( 0.000 3.484 0.000) 3.484 1.496 ( 0.000 4.145 0.000) 4.145 1.562 ( 0.000 4.887 0.000) 4.887 1.564 ( 0.000 2.212 0.000) 2.212 1.608 ( 0.000 5.546 0.000) 5.546 1.631 ( 0.000 7.052 0.000) 7.052 1.631 ( 0.000 3.320 0.000) 3.320 1.642 ( 0.000 5.924 0.000) 5.924 1.654 ( 0.000 6.171 0.000) 6.171 1.702 ( 0.000 -3.567 0.000) 3.567 1.748 ( 0.000 3.538 0.000) 3.538 1.775 ( 0.000 9.263 0.000) 9.263 1.777 ( 0.000 7.475 0.000) 7.475 1.843 ( 0.000 4.971 0.000) 4.971 1.863 ( 0.000 7.297 0.000) 7.297 1.886 ( 0.000 3.168 0.000) 3.168 1.983 ( 0.000 7.683 0.000) 7.683 2.018 ( 0.000 -4.878 0.000) 4.878 2.064 ( 0.000 0.861 0.000) 0.861 2.066 ( 0.000 0.825 0.000) 0.825 2.088 ( 0.000 0.255 0.000) 0.255 2.125 ( 0.000 4.560 0.000) 4.560 2.313 ( 0.000 9.363 0.000) 9.363 2.314 ( 0.000 6.174 0.000) 6.174 2.329 ( 0.000 2.871 0.000) 2.871 2.386 ( 0.000 2.815 0.000) 2.815 2.411 ( 0.000 8.834 0.000) 8.834 2.451 ( 0.000 6.015 0.000) 6.015 2.474 ( 0.000 11.748 0.000) 11.748 2.487 ( 0.000 3.279 0.000) 3.279 2.526 ( 0.000 4.263 0.000) 4.263 2.554 ( 0.000 8.351 0.000) 8.351 2.572 ( 0.000 4.067 0.000) 4.067 2.696 ( 0.000 5.660 0.000) 5.660 2.833 ( 0.000 -3.302 0.000) 3.302 2.861 ( 0.000 -3.065 0.000) 3.065 2.938 ( 0.000 -0.080 0.000) 0.080 2.996 ( 0.000 -0.851 0.000) 0.851 3.034 ( 0.000 1.805 0.000) 1.805 3.079 ( 0.000 -1.834 0.000) 1.834 3.292 ( 0.000 4.230 0.000) 4.230 3.380 ( 0.000 5.251 0.000) 5.251 3.400 ( 0.000 5.299 0.000) 5.299 3.413 ( 0.000 1.873 0.000) 1.873 3.417 ( 0.000 5.467 0.000) 5.467 3.447 ( 0.000 4.673 0.000) 4.673 3.544 ( 0.000 3.387 0.000) 3.387 3.568 ( 0.000 6.691 0.000) 6.691 3.668 ( 0.000 0.858 0.000) 0.858 3.678 ( 0.000 1.317 0.000) 1.317 3.757 ( 0.000 2.808 0.000) 2.808 3.808 ( 0.000 0.094 0.000) 0.094 3.846 ( 0.000 2.207 0.000) 2.207 3.865 ( 0.000 -1.127 0.000) 1.127 3.908 ( 0.000 0.213 0.000) 0.213 3.961 ( 0.000 1.399 0.000) 1.399 3.999 ( 0.000 2.885 0.000) 2.885 4.044 ( 0.000 -2.158 0.000) 2.158 4.061 ( 0.000 -0.791 0.000) 0.791 4.077 ( 0.000 -2.533 0.000) 2.533 4.108 ( 0.000 0.720 0.000) 0.720 4.154 ( 0.000 0.222 0.000) 0.222 4.165 ( 0.000 0.597 0.000) 0.597 4.196 ( 0.000 -0.308 0.000) 0.308 4.230 ( 0.000 3.074 0.000) 3.074 4.273 ( 0.000 1.394 0.000) 1.394 4.315 ( 0.000 2.411 0.000) 2.411 4.315 ( 0.000 0.586 0.000) 0.586 4.320 ( 0.000 -3.368 0.000) 3.368 4.345 ( 0.000 -0.391 0.000) 0.391 4.455 ( 0.000 -1.628 0.000) 1.628 4.460 ( 0.000 -4.463 0.000) 4.463 4.470 ( 0.000 -2.358 0.000) 2.358 4.533 ( 0.000 0.881 0.000) 0.881 4.555 ( 0.000 1.888 0.000) 1.888 4.562 ( 0.000 -1.802 0.000) 1.802 4.579 ( 0.000 1.414 0.000) 1.414 4.599 ( 0.000 -0.404 0.000) 0.404 4.614 ( 0.000 -0.257 0.000) 0.257 4.643 ( 0.000 -3.813 0.000) 3.813 4.658 ( 0.000 2.799 0.000) 2.799 4.686 ( 0.000 -0.945 0.000) 0.945 4.695 ( 0.000 4.086 0.000) 4.086 4.747 ( 0.000 -2.634 0.000) 2.634 4.764 ( 0.000 3.566 0.000) 3.566 4.784 ( 0.000 2.259 0.000) 2.259 4.788 ( 0.000 3.245 0.000) 3.245 4.862 ( 0.000 -1.003 0.000) 1.003 4.865 ( 0.000 1.946 0.000) 1.946 4.881 ( 0.000 1.244 0.000) 1.244 4.904 ( 0.000 0.050 0.000) 0.050 4.926 ( 0.000 -0.439 0.000) 0.439 4.984 ( 0.000 3.818 0.000) 3.818 4.999 ( 0.000 3.584 0.000) 3.584 5.064 ( 0.000 4.264 0.000) 4.264 5.075 ( 0.000 -2.824 0.000) 2.824 5.174 ( 0.000 3.643 0.000) 3.643 5.179 ( 0.000 2.296 0.000) 2.296 5.198 ( 0.000 2.544 0.000) 2.544 5.198 ( 0.000 5.045 0.000) 5.045 5.231 ( 0.000 1.993 0.000) 1.993 5.254 ( 0.000 0.376 0.000) 0.376 5.293 ( 0.000 -2.850 0.000) 2.850 5.320 ( 0.000 -1.687 0.000) 1.687 5.332 ( 0.000 5.667 0.000) 5.667 5.378 ( 0.000 -4.764 0.000) 4.764 5.421 ( 0.000 -0.628 0.000) 0.628 5.449 ( 0.000 2.519 0.000) 2.519 5.451 ( 0.000 -2.500 0.000) 2.500 5.471 ( 0.000 -3.518 0.000) 3.518 5.505 ( 0.000 -1.819 0.000) 1.819 5.549 ( 0.000 1.038 0.000) 1.038 5.569 ( 0.000 -7.523 0.000) 7.523 5.584 ( 0.000 -4.358 0.000) 4.358 5.605 ( 0.000 -0.427 0.000) 0.427 5.655 ( 0.000 -2.724 0.000) 2.724 5.811 ( 0.000 0.856 0.000) 0.856 5.842 ( 0.000 -1.218 0.000) 1.218 5.855 ( 0.000 0.615 0.000) 0.615 6.014 ( 0.000 1.652 0.000) 1.652 6.033 ( 0.000 -0.547 0.000) 0.547 6.091 ( 0.000 -7.550 0.000) 7.550 6.127 ( 0.000 -1.750 0.000) 1.750 6.207 ( 0.000 -9.211 0.000) 9.211 6.313 ( 0.000 1.663 0.000) 1.663 6.331 ( 0.000 -2.392 0.000) 2.392 6.374 ( 0.000 -2.989 0.000) 2.989 6.382 ( 0.000 -7.140 0.000) 7.140 ======================= Grid point 11 (8/42) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.697 ( 5.412 12.757 0.000) 13.858 0.729 ( 5.358 15.383 0.000) 16.289 0.879 ( -1.302 4.248 0.000) 4.443 0.933 ( 0.600 2.634 0.000) 2.701 0.956 ( 2.570 4.389 0.000) 5.086 0.999 ( -1.718 5.723 0.000) 5.975 1.051 ( -3.173 3.475 0.000) 4.706 1.119 ( -5.632 1.409 0.000) 5.805 1.120 ( -0.299 3.662 0.000) 3.674 1.235 ( 1.998 3.633 0.000) 4.147 1.249 ( -5.132 3.542 0.000) 6.235 1.286 ( -1.586 4.815 0.000) 5.069 1.301 ( -2.921 9.888 0.000) 10.311 1.359 ( 0.453 6.121 0.000) 6.138 1.385 ( -1.553 4.875 0.000) 5.117 1.422 ( -1.385 4.372 0.000) 4.586 1.453 ( 5.001 17.103 0.000) 17.819 1.522 ( -4.596 4.841 0.000) 6.675 1.532 ( 0.604 3.159 0.000) 3.216 1.559 ( -0.568 4.085 0.000) 4.124 1.576 ( 1.949 4.584 0.000) 4.981 1.626 ( 0.016 4.576 0.000) 4.577 1.627 ( -0.479 5.766 0.000) 5.786 1.661 ( 2.643 4.975 0.000) 5.633 1.717 ( 1.777 7.996 0.000) 8.192 1.751 ( -0.726 5.534 0.000) 5.581 1.772 ( 4.468 -0.211 0.000) 4.473 1.775 ( 2.315 5.041 0.000) 5.547 1.801 ( 1.068 9.445 0.000) 9.505 1.839 ( -0.441 4.225 0.000) 4.248 1.892 ( 0.298 2.177 0.000) 2.197 1.897 ( 3.018 5.636 0.000) 6.393 1.975 ( -2.175 0.172 0.000) 2.182 1.985 ( 0.202 7.609 0.000) 7.612 2.063 ( 1.168 -0.623 0.000) 1.324 2.086 ( -0.107 0.668 0.000) 0.676 2.098 ( 1.159 0.075 0.000) 1.162 2.122 ( -0.424 2.342 0.000) 2.380 2.280 ( -4.082 1.296 0.000) 4.283 2.305 ( -1.518 5.067 0.000) 5.290 2.333 ( -2.959 3.887 0.000) 4.885 2.339 ( 1.919 7.757 0.000) 7.991 2.387 ( -3.103 7.014 0.000) 7.670 2.423 ( -1.069 7.923 0.000) 7.995 2.486 ( 1.187 12.682 0.000) 12.737 2.500 ( -0.020 5.497 0.000) 5.497 2.539 ( 0.533 6.306 0.000) 6.328 2.540 ( -1.289 8.732 0.000) 8.827 2.607 ( 3.031 1.458 0.000) 3.363 2.686 ( -1.024 2.706 0.000) 2.893 2.834 ( 0.134 -2.947 0.000) 2.950 2.846 ( -0.968 -2.467 0.000) 2.651 2.973 ( 3.042 -0.617 0.000) 3.104 3.015 ( 2.179 0.500 0.000) 2.236 3.036 ( 0.248 1.725 0.000) 1.743 3.088 ( 0.104 -0.497 0.000) 0.508 3.295 ( 0.561 3.984 0.000) 4.024 3.309 ( -4.288 5.448 0.000) 6.933 3.321 ( -4.851 3.590 0.000) 6.035 3.421 ( -2.344 4.034 0.000) 4.666 3.428 ( -0.210 4.763 0.000) 4.767 3.454 ( 0.115 3.723 0.000) 3.724 3.539 ( -0.290 4.539 0.000) 4.548 3.566 ( -1.486 6.535 0.000) 6.702 3.614 ( 0.421 3.170 0.000) 3.197 3.738 ( -4.471 2.889 0.000) 5.324 3.750 ( 3.728 -0.294 0.000) 3.740 3.790 ( 2.366 2.324 0.000) 3.317 3.859 ( -0.421 -1.485 0.000) 1.543 3.873 ( -1.107 -2.187 0.000) 2.451 3.896 ( 0.206 -0.801 0.000) 0.828 3.975 ( -2.582 1.191 0.000) 2.844 3.981 ( 3.299 2.930 0.000) 4.412 4.057 ( 0.924 -2.564 0.000) 2.725 4.069 ( -0.216 -2.313 0.000) 2.323 4.076 ( 0.853 0.892 0.000) 1.234 4.123 ( 1.249 -0.015 0.000) 1.249 4.184 ( 0.059 0.028 0.000) 0.065 4.187 ( 1.454 1.401 0.000) 2.019 4.209 ( 0.293 -2.166 0.000) 2.186 4.247 ( 1.320 2.741 0.000) 3.042 4.253 ( -1.001 1.040 0.000) 1.444 4.305 ( 0.100 0.848 0.000) 0.854 4.306 ( -1.894 1.300 0.000) 2.297 4.311 ( 0.425 -2.417 0.000) 2.455 4.337 ( 0.810 -1.559 0.000) 1.756 4.462 ( 1.749 -2.210 0.000) 2.818 4.478 ( 2.089 -0.623 0.000) 2.180 4.520 ( 2.277 -2.789 0.000) 3.600 4.544 ( 1.077 0.637 0.000) 1.251 4.547 ( -0.580 0.905 0.000) 1.075 4.571 ( -1.736 2.563 0.000) 3.095 4.573 ( 1.779 -0.066 0.000) 1.780 4.628 ( 2.262 -0.774 0.000) 2.391 4.637 ( 1.661 -3.286 0.000) 3.682 4.646 ( 1.245 0.154 0.000) 1.255 4.665 ( 1.910 1.716 0.000) 2.568 4.704 ( 1.073 -2.413 0.000) 2.641 4.723 ( 1.541 3.890 0.000) 4.184 4.757 ( 1.141 -2.627 0.000) 2.864 4.763 ( -0.475 -0.066 0.000) 0.480 4.764 ( -0.177 1.462 0.000) 1.473 4.796 ( 1.056 3.649 0.000) 3.798 4.843 ( -4.211 -0.530 0.000) 4.244 4.866 ( 0.520 3.876 0.000) 3.911 4.885 ( -1.784 0.739 0.000) 1.931 4.902 ( 2.205 -0.938 0.000) 2.396 4.915 ( -0.630 2.174 0.000) 2.263 5.011 ( 1.692 2.258 0.000) 2.822 5.018 ( 2.848 1.285 0.000) 3.124 5.066 ( -1.404 -1.698 0.000) 2.204 5.068 ( 0.578 4.574 0.000) 4.611 5.147 ( -2.882 2.914 0.000) 4.099 5.157 ( -1.930 5.164 0.000) 5.513 5.183 ( -1.293 5.144 0.000) 5.304 5.202 ( -0.064 3.283 0.000) 3.284 5.215 ( -0.841 0.293 0.000) 0.890 5.240 ( -1.322 4.577 0.000) 4.764 5.301 ( 0.613 -4.791 0.000) 4.830 5.301 ( -1.857 -2.631 0.000) 3.220 5.337 ( 0.050 0.441 0.000) 0.444 5.361 ( -0.923 -1.744 0.000) 1.973 5.412 ( -0.092 3.288 0.000) 3.290 5.445 ( -0.047 -0.027 0.000) 0.054 5.457 ( -1.488 -2.678 0.000) 3.064 5.492 ( 2.635 -4.520 0.000) 5.232 5.508 ( -2.987 0.749 0.000) 3.079 5.535 ( 3.090 -2.333 0.000) 3.872 5.547 ( -1.245 -4.909 0.000) 5.064 5.593 ( 1.291 -3.019 0.000) 3.284 5.648 ( 2.777 -0.863 0.000) 2.908 5.677 ( 0.813 -3.129 0.000) 3.233 5.808 ( 0.356 1.250 0.000) 1.300 5.818 ( -2.729 1.184 0.000) 2.975 5.840 ( -0.514 -1.139 0.000) 1.249 5.961 ( -4.892 3.499 0.000) 6.014 6.064 ( 2.489 -1.136 0.000) 2.736 6.097 ( 0.542 -6.293 0.000) 6.316 6.173 ( 4.118 -3.446 0.000) 5.370 6.210 ( 0.462 -8.260 0.000) 8.273 6.279 ( -2.149 -0.414 0.000) 2.188 6.333 ( -0.493 -2.190 0.000) 2.244 6.346 ( -2.911 -2.625 0.000) 3.920 6.362 ( -1.950 -6.364 0.000) 6.656 ======================= Grid point 12 (9/42) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.817 ( -6.284 7.160 0.000) 9.527 0.817 ( 6.284 7.160 0.000) 9.527 0.850 ( -7.213 10.011 0.000) 12.339 0.850 ( 7.213 10.011 0.000) 12.339 0.986 ( -1.457 5.682 0.000) 5.866 0.986 ( 1.457 5.682 0.000) 5.866 1.039 ( -4.605 -0.921 0.000) 4.696 1.039 ( 4.605 -0.921 0.000) 4.696 1.162 ( -3.869 4.105 0.000) 5.642 1.162 ( 3.869 4.105 0.000) 5.642 1.245 ( -1.986 6.603 0.000) 6.896 1.245 ( 1.986 6.603 0.000) 6.896 1.326 ( -2.837 5.007 0.000) 5.755 1.326 ( 2.837 5.007 0.000) 5.755 1.386 ( -3.282 5.213 0.000) 6.160 1.386 ( 3.282 5.213 0.000) 6.160 1.493 ( -0.523 5.625 0.000) 5.650 1.493 ( 0.523 5.625 0.000) 5.650 1.555 ( -0.310 5.098 0.000) 5.107 1.555 ( 0.310 5.098 0.000) 5.107 1.626 ( -0.797 4.717 0.000) 4.784 1.626 ( 0.797 4.717 0.000) 4.784 1.650 ( -6.652 12.099 0.000) 13.807 1.650 ( 6.652 12.099 0.000) 13.807 1.715 ( -2.578 5.492 0.000) 6.067 1.715 ( 2.578 5.492 0.000) 6.067 1.807 ( -0.945 6.711 0.000) 6.777 1.807 ( 0.945 6.711 0.000) 6.777 1.830 ( -0.861 2.269 0.000) 2.427 1.830 ( 0.861 2.269 0.000) 2.427 1.913 ( -1.554 5.208 0.000) 5.435 1.913 ( 1.554 5.208 0.000) 5.435 1.978 ( -1.667 1.553 0.000) 2.278 1.978 ( 1.667 1.553 0.000) 2.278 2.093 ( -0.218 0.012 0.000) 0.219 2.093 ( 0.218 0.012 0.000) 0.219 2.103 ( -1.178 1.040 0.000) 1.572 2.103 ( 1.178 1.040 0.000) 1.572 2.245 ( -1.691 2.184 0.000) 2.762 2.245 ( 1.691 2.184 0.000) 2.762 2.337 ( -2.181 7.506 0.000) 7.817 2.337 ( 2.181 7.506 0.000) 7.817 2.386 ( -2.652 5.565 0.000) 6.164 2.386 ( 2.652 5.565 0.000) 6.164 2.508 ( -0.232 6.617 0.000) 6.622 2.508 ( 0.232 6.617 0.000) 6.622 2.524 ( -0.986 12.724 0.000) 12.762 2.524 ( 0.986 12.724 0.000) 12.762 2.657 ( -2.257 -0.124 0.000) 2.260 2.657 ( 2.257 -0.124 0.000) 2.260 2.837 ( -0.205 -2.419 0.000) 2.427 2.837 ( 0.205 -2.419 0.000) 2.427 3.023 ( -2.074 0.756 0.000) 2.207 3.023 ( 2.074 0.756 0.000) 2.207 3.065 ( -2.643 0.723 0.000) 2.740 3.065 ( 2.643 0.723 0.000) 2.740 3.263 ( -0.027 4.470 0.000) 4.470 3.263 ( 0.027 4.470 0.000) 4.470 3.345 ( -4.207 3.333 0.000) 5.368 3.345 ( 4.207 3.333 0.000) 5.368 3.440 ( -1.025 4.858 0.000) 4.965 3.440 ( 1.025 4.858 0.000) 4.965 3.541 ( -0.687 5.604 0.000) 5.646 3.541 ( 0.687 5.604 0.000) 5.646 3.662 ( -3.751 3.797 0.000) 5.337 3.662 ( 3.751 3.797 0.000) 5.337 3.801 ( -1.624 -0.311 0.000) 1.653 3.801 ( 1.624 -0.311 0.000) 1.653 3.859 ( -0.388 -1.592 0.000) 1.638 3.859 ( 0.388 -1.592 0.000) 1.638 3.918 ( -2.904 -0.362 0.000) 2.927 3.918 ( 2.904 -0.362 0.000) 2.927 4.050 ( -2.682 0.837 0.000) 2.809 4.050 ( 2.682 0.837 0.000) 2.809 4.074 ( -0.707 -1.036 0.000) 1.254 4.074 ( 0.707 -1.036 0.000) 1.254 4.150 ( -2.066 -1.700 0.000) 2.675 4.150 ( 2.066 -1.700 0.000) 2.675 4.202 ( -0.164 1.725 0.000) 1.733 4.202 ( 0.164 1.725 0.000) 1.733 4.257 ( -0.415 1.252 0.000) 1.319 4.257 ( 0.415 1.252 0.000) 1.319 4.284 ( -0.534 0.884 0.000) 1.033 4.284 ( 0.534 0.884 0.000) 1.033 4.348 ( -0.699 -2.936 0.000) 3.018 4.348 ( 0.699 -2.936 0.000) 3.018 4.499 ( -1.026 0.162 0.000) 1.038 4.499 ( 1.026 0.162 0.000) 1.038 4.537 ( -0.488 -0.864 0.000) 0.992 4.537 ( 0.488 -0.864 0.000) 0.992 4.547 ( -0.077 1.880 0.000) 1.881 4.547 ( 0.077 1.880 0.000) 1.881 4.632 ( -3.075 -0.857 0.000) 3.192 4.632 ( 3.075 -0.857 0.000) 3.192 4.659 ( -0.413 -1.880 0.000) 1.925 4.659 ( 0.413 -1.880 0.000) 1.925 4.715 ( -0.615 0.258 0.000) 0.667 4.715 ( 0.615 0.258 0.000) 0.667 4.732 ( -4.526 -0.687 0.000) 4.578 4.732 ( 4.526 -0.687 0.000) 4.578 4.769 ( -1.032 -0.392 0.000) 1.104 4.769 ( 1.032 -0.392 0.000) 1.104 4.810 ( -2.547 1.602 0.000) 3.009 4.810 ( 2.547 1.602 0.000) 3.009 4.866 ( -0.716 2.548 0.000) 2.647 4.866 ( 0.716 2.548 0.000) 2.647 4.913 ( -0.408 0.352 0.000) 0.539 4.913 ( 0.408 0.352 0.000) 0.539 5.043 ( -0.130 0.868 0.000) 0.877 5.043 ( 0.130 0.868 0.000) 0.877 5.065 ( -3.239 1.546 0.000) 3.589 5.065 ( 3.239 1.546 0.000) 3.589 5.120 ( -2.245 5.277 0.000) 5.734 5.120 ( 2.245 5.277 0.000) 5.734 5.177 ( -1.154 3.515 0.000) 3.700 5.177 ( 1.154 3.515 0.000) 3.700 5.223 ( -0.752 4.533 0.000) 4.595 5.223 ( 0.752 4.533 0.000) 4.595 5.285 ( -0.770 -3.418 0.000) 3.504 5.285 ( 0.770 -3.418 0.000) 3.504 5.349 ( -0.703 -1.989 0.000) 2.109 5.349 ( 0.703 -1.989 0.000) 2.109 5.430 ( -1.309 -0.836 0.000) 1.553 5.430 ( 1.309 -0.836 0.000) 1.553 5.458 ( -2.031 1.382 0.000) 2.457 5.458 ( 2.031 1.382 0.000) 2.457 5.526 ( -1.056 -5.081 0.000) 5.189 5.526 ( 1.056 -5.081 0.000) 5.189 5.598 ( -2.194 -1.244 0.000) 2.522 5.598 ( 2.194 -1.244 0.000) 2.522 5.670 ( -0.422 -1.805 0.000) 1.854 5.670 ( 0.422 -1.805 0.000) 1.854 5.807 ( -1.259 -1.322 0.000) 1.826 5.807 ( 1.259 -1.322 0.000) 1.826 5.866 ( -4.673 4.488 0.000) 6.479 5.866 ( 4.673 4.488 0.000) 6.479 6.099 ( -0.802 -3.616 0.000) 3.704 6.099 ( 0.802 -3.616 0.000) 3.704 6.219 ( -0.009 -6.182 0.000) 6.182 6.219 ( 0.009 -6.182 0.000) 6.182 6.284 ( -3.265 -2.361 0.000) 4.029 6.284 ( 3.265 -2.361 0.000) 4.029 6.331 ( -0.892 -3.682 0.000) 3.789 6.331 ( 0.892 -3.682 0.000) 3.789 ======================= Grid point 15 (10/42) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.947 ( 0.000 13.643 0.000) 13.643 0.961 ( 0.000 4.777 0.000) 4.777 0.997 ( 0.000 13.625 0.000) 13.625 1.012 ( 0.000 6.934 0.000) 6.934 1.026 ( 0.000 4.552 0.000) 4.552 1.125 ( 0.000 7.526 0.000) 7.526 1.182 ( 0.000 7.064 0.000) 7.064 1.226 ( 0.000 2.233 0.000) 2.233 1.266 ( 0.000 4.718 0.000) 4.718 1.284 ( 0.000 6.332 0.000) 6.332 1.357 ( 0.000 4.227 0.000) 4.227 1.410 ( 0.000 1.433 0.000) 1.433 1.410 ( 0.000 4.986 0.000) 4.986 1.470 ( 0.000 4.632 0.000) 4.632 1.484 ( 0.000 5.057 0.000) 5.057 1.505 ( 0.000 1.238 0.000) 1.238 1.550 ( 0.000 2.261 0.000) 2.261 1.619 ( 0.000 -0.643 0.000) 0.643 1.620 ( 0.000 -3.796 0.000) 3.796 1.635 ( 0.000 4.446 0.000) 4.446 1.673 ( 0.000 4.341 0.000) 4.341 1.716 ( 0.000 5.760 0.000) 5.760 1.737 ( 0.000 2.286 0.000) 2.286 1.743 ( 0.000 -0.222 0.000) 0.222 1.746 ( 0.000 4.807 0.000) 4.807 1.774 ( 0.000 6.765 0.000) 6.765 1.845 ( 0.000 14.715 0.000) 14.715 1.882 ( 0.000 3.076 0.000) 3.076 1.919 ( 0.000 3.254 0.000) 3.254 1.948 ( 0.000 -1.058 0.000) 1.058 1.951 ( 0.000 4.419 0.000) 4.419 1.968 ( 0.000 5.135 0.000) 5.135 1.994 ( 0.000 5.837 0.000) 5.837 2.090 ( 0.000 3.526 0.000) 3.526 2.114 ( 0.000 3.523 0.000) 3.523 2.120 ( 0.000 4.011 0.000) 4.011 2.120 ( 0.000 3.296 0.000) 3.296 2.247 ( 0.000 5.391 0.000) 5.391 2.321 ( 0.000 -1.605 0.000) 1.605 2.399 ( 0.000 0.641 0.000) 0.641 2.457 ( 0.000 7.633 0.000) 7.633 2.498 ( 0.000 1.551 0.000) 1.551 2.507 ( 0.000 7.935 0.000) 7.935 2.550 ( 0.000 3.262 0.000) 3.262 2.558 ( 0.000 1.329 0.000) 1.329 2.587 ( 0.000 3.301 0.000) 3.301 2.678 ( 0.000 13.034 0.000) 13.034 2.742 ( 0.000 9.022 0.000) 9.022 2.776 ( 0.000 -1.713 0.000) 1.713 2.809 ( 0.000 14.464 0.000) 14.464 2.814 ( 0.000 -1.635 0.000) 1.635 2.847 ( 0.000 4.667 0.000) 4.667 2.994 ( 0.000 1.120 0.000) 1.120 3.010 ( 0.000 10.264 0.000) 10.264 3.070 ( 0.000 1.448 0.000) 1.448 3.088 ( 0.000 4.121 0.000) 4.121 3.383 ( 0.000 4.282 0.000) 4.282 3.441 ( 0.000 0.957 0.000) 0.957 3.502 ( 0.000 6.312 0.000) 6.312 3.503 ( 0.000 4.546 0.000) 4.546 3.556 ( 0.000 6.867 0.000) 6.867 3.556 ( 0.000 8.636 0.000) 8.636 3.632 ( 0.000 5.694 0.000) 5.694 3.680 ( 0.000 2.819 0.000) 2.819 3.734 ( 0.000 4.280 0.000) 4.280 3.742 ( 0.000 8.614 0.000) 8.614 3.803 ( 0.000 0.429 0.000) 0.429 3.847 ( 0.000 5.543 0.000) 5.543 3.885 ( 0.000 2.760 0.000) 2.760 3.890 ( 0.000 1.692 0.000) 1.692 3.922 ( 0.000 1.134 0.000) 1.134 3.976 ( 0.000 -3.850 0.000) 3.850 4.011 ( 0.000 -1.836 0.000) 1.836 4.051 ( 0.000 0.025 0.000) 0.025 4.060 ( 0.000 1.346 0.000) 1.346 4.064 ( 0.000 5.749 0.000) 5.749 4.091 ( 0.000 -2.189 0.000) 2.189 4.168 ( 0.000 -2.064 0.000) 2.064 4.185 ( 0.000 2.552 0.000) 2.552 4.197 ( 0.000 2.852 0.000) 2.852 4.259 ( 0.000 -2.734 0.000) 2.734 4.286 ( 0.000 0.058 0.000) 0.058 4.288 ( 0.000 2.568 0.000) 2.568 4.320 ( 0.000 -1.163 0.000) 1.163 4.351 ( 0.000 1.528 0.000) 1.528 4.364 ( 0.000 -4.483 0.000) 4.483 4.370 ( 0.000 2.752 0.000) 2.752 4.408 ( 0.000 -2.670 0.000) 2.670 4.438 ( 0.000 -0.073 0.000) 0.073 4.513 ( 0.000 -2.490 0.000) 2.490 4.514 ( 0.000 -3.199 0.000) 3.199 4.530 ( 0.000 -0.628 0.000) 0.628 4.566 ( 0.000 -1.265 0.000) 1.265 4.582 ( 0.000 -1.282 0.000) 1.282 4.640 ( 0.000 1.825 0.000) 1.825 4.647 ( 0.000 3.264 0.000) 3.264 4.690 ( 0.000 0.304 0.000) 0.304 4.690 ( 0.000 -0.026 0.000) 0.026 4.714 ( 0.000 -0.113 0.000) 0.113 4.758 ( 0.000 1.717 0.000) 1.717 4.782 ( 0.000 -1.133 0.000) 1.133 4.783 ( 0.000 -1.067 0.000) 1.067 4.799 ( 0.000 -1.996 0.000) 1.996 4.843 ( 0.000 -0.179 0.000) 0.179 4.845 ( 0.000 -3.021 0.000) 3.021 4.920 ( 0.000 1.537 0.000) 1.537 4.930 ( 0.000 3.168 0.000) 3.168 4.935 ( 0.000 -0.325 0.000) 0.325 4.972 ( 0.000 -4.955 0.000) 4.955 5.049 ( 0.000 -0.475 0.000) 0.475 5.087 ( 0.000 -1.727 0.000) 1.727 5.090 ( 0.000 5.634 0.000) 5.634 5.159 ( 0.000 -4.499 0.000) 4.499 5.166 ( 0.000 -4.238 0.000) 4.238 5.214 ( 0.000 -0.822 0.000) 0.822 5.234 ( 0.000 2.453 0.000) 2.453 5.251 ( 0.000 0.130 0.000) 0.130 5.261 ( 0.000 -1.947 0.000) 1.947 5.314 ( 0.000 0.448 0.000) 0.448 5.318 ( 0.000 4.181 0.000) 4.181 5.326 ( 0.000 1.810 0.000) 1.810 5.349 ( 0.000 -9.637 0.000) 9.637 5.407 ( 0.000 -1.675 0.000) 1.675 5.408 ( 0.000 -2.071 0.000) 2.071 5.423 ( 0.000 3.209 0.000) 3.209 5.440 ( 0.000 -0.721 0.000) 0.721 5.473 ( 0.000 -3.736 0.000) 3.736 5.494 ( 0.000 0.433 0.000) 0.433 5.529 ( 0.000 0.869 0.000) 0.869 5.577 ( 0.000 -0.429 0.000) 0.429 5.603 ( 0.000 0.718 0.000) 0.718 5.663 ( 0.000 2.012 0.000) 2.012 5.823 ( 0.000 -2.584 0.000) 2.584 5.849 ( 0.000 1.164 0.000) 1.164 5.879 ( 0.000 1.736 0.000) 1.736 5.958 ( 0.000 -2.608 0.000) 2.608 6.021 ( 0.000 -0.473 0.000) 0.473 6.042 ( 0.000 -6.488 0.000) 6.488 6.043 ( 0.000 0.969 0.000) 0.969 6.096 ( 0.000 -1.224 0.000) 1.224 6.274 ( 0.000 -3.798 0.000) 3.798 6.301 ( 0.000 -0.538 0.000) 0.538 6.324 ( 0.000 -2.156 0.000) 2.156 6.354 ( 0.000 2.039 0.000) 2.039 ======================= Grid point 16 (11/42) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( -0.292 11.108 0.000) 11.112 0.968 ( 0.302 4.954 0.000) 4.963 1.010 ( 1.348 11.796 0.000) 11.873 1.012 ( 0.992 5.554 0.000) 5.642 1.057 ( 1.819 5.622 0.000) 5.909 1.128 ( -0.089 7.729 0.000) 7.729 1.147 ( -2.720 6.775 0.000) 7.300 1.161 ( -5.634 3.341 0.000) 6.551 1.243 ( -0.320 7.266 0.000) 7.273 1.307 ( 1.714 4.199 0.000) 4.535 1.343 ( -1.889 6.302 0.000) 6.579 1.402 ( -1.866 6.452 0.000) 6.717 1.410 ( -1.150 4.070 0.000) 4.229 1.467 ( -1.489 3.264 0.000) 3.587 1.469 ( 2.196 5.089 0.000) 5.542 1.488 ( -0.659 2.121 0.000) 2.221 1.586 ( -1.896 -0.483 0.000) 1.957 1.587 ( -1.858 -0.216 0.000) 1.871 1.604 ( -0.190 5.295 0.000) 5.299 1.615 ( -3.076 3.478 0.000) 4.643 1.679 ( 3.769 -0.307 0.000) 3.782 1.717 ( 0.994 5.123 0.000) 5.219 1.745 ( 0.471 3.401 0.000) 3.433 1.756 ( 3.399 2.927 0.000) 4.486 1.791 ( 3.163 1.817 0.000) 3.648 1.816 ( -0.241 0.401 0.000) 0.468 1.872 ( 2.679 11.673 0.000) 11.976 1.874 ( 0.157 2.940 0.000) 2.944 1.936 ( 2.946 5.460 0.000) 6.204 1.958 ( -0.959 5.113 0.000) 5.202 1.959 ( 1.542 2.944 0.000) 3.323 1.987 ( 1.505 2.594 0.000) 2.999 2.006 ( 0.886 5.270 0.000) 5.344 2.089 ( -0.555 3.151 0.000) 3.199 2.095 ( 0.441 3.731 0.000) 3.757 2.122 ( -0.093 3.261 0.000) 3.263 2.147 ( 1.062 3.908 0.000) 4.050 2.192 ( -5.000 2.494 0.000) 5.587 2.297 ( -1.629 1.826 0.000) 2.447 2.351 ( -4.452 0.847 0.000) 4.532 2.453 ( -0.257 6.610 0.000) 6.615 2.493 ( -1.030 2.796 0.000) 2.980 2.497 ( -0.476 7.535 0.000) 7.550 2.535 ( -2.135 3.934 0.000) 4.476 2.577 ( 1.322 0.843 0.000) 1.568 2.584 ( 0.499 1.259 0.000) 1.354 2.686 ( 0.806 12.552 0.000) 12.578 2.728 ( -1.322 10.078 0.000) 10.165 2.767 ( 0.066 0.499 0.000) 0.503 2.800 ( -1.232 -0.902 0.000) 1.526 2.844 ( 2.448 12.534 0.000) 12.771 2.862 ( 1.405 7.849 0.000) 7.974 3.016 ( 2.303 5.387 0.000) 5.858 3.036 ( 2.554 3.858 0.000) 4.627 3.083 ( 0.789 2.159 0.000) 2.299 3.097 ( 0.375 3.002 0.000) 3.026 3.386 ( 0.677 4.466 0.000) 4.517 3.406 ( -3.033 4.160 0.000) 5.148 3.433 ( -4.053 6.150 0.000) 7.366 3.504 ( -4.699 5.348 0.000) 7.119 3.536 ( 0.704 5.482 0.000) 5.527 3.543 ( -0.653 6.400 0.000) 6.433 3.650 ( 1.453 6.416 0.000) 6.578 3.693 ( 1.171 5.013 0.000) 5.148 3.722 ( -1.369 8.112 0.000) 8.227 3.767 ( 2.771 2.533 0.000) 3.754 3.789 ( -1.545 2.045 0.000) 2.563 3.860 ( -1.280 4.197 0.000) 4.387 3.871 ( -0.602 2.002 0.000) 2.091 3.873 ( -1.156 2.842 0.000) 3.068 3.902 ( -0.645 1.268 0.000) 1.423 3.973 ( -1.403 -2.503 0.000) 2.869 4.004 ( -0.158 -2.855 0.000) 2.859 4.006 ( -1.092 -1.201 0.000) 1.623 4.059 ( 0.849 2.565 0.000) 2.702 4.110 ( 2.197 0.569 0.000) 2.270 4.120 ( 1.590 0.302 0.000) 1.619 4.156 ( -1.832 -1.328 0.000) 2.263 4.212 ( 1.915 1.759 0.000) 2.600 4.217 ( 1.604 2.014 0.000) 2.575 4.259 ( 0.763 -0.541 0.000) 0.936 4.274 ( -0.156 -0.931 0.000) 0.944 4.298 ( 0.657 1.983 0.000) 2.089 4.315 ( -0.405 -0.113 0.000) 0.420 4.327 ( -2.698 1.882 0.000) 3.290 4.335 ( -1.991 0.636 0.000) 2.090 4.407 ( 4.343 -2.986 0.000) 5.270 4.436 ( 2.012 -2.448 0.000) 3.168 4.459 ( 1.476 -1.999 0.000) 2.485 4.530 ( 0.903 -2.268 0.000) 2.441 4.537 ( 2.439 -1.385 0.000) 2.804 4.570 ( 3.324 -2.088 0.000) 3.926 4.590 ( 0.707 -0.059 0.000) 0.710 4.592 ( 1.160 -0.974 0.000) 1.515 4.620 ( -1.065 1.297 0.000) 1.678 4.638 ( -1.141 1.078 0.000) 1.570 4.688 ( -0.207 0.184 0.000) 0.277 4.696 ( 0.767 0.018 0.000) 0.767 4.721 ( 0.791 -0.350 0.000) 0.865 4.753 ( -1.717 0.102 0.000) 1.720 4.765 ( -2.535 -1.286 0.000) 2.843 4.779 ( 2.386 0.745 0.000) 2.500 4.806 ( 1.647 -0.867 0.000) 1.861 4.830 ( -1.584 -1.962 0.000) 2.521 4.863 ( 0.745 -1.454 0.000) 1.634 4.899 ( -2.368 0.923 0.000) 2.541 4.941 ( 0.474 1.589 0.000) 1.658 4.942 ( 0.540 -0.387 0.000) 0.665 4.995 ( 3.148 -2.035 0.000) 3.749 5.061 ( 0.915 -0.372 0.000) 0.988 5.061 ( -1.087 1.053 0.000) 1.513 5.116 ( 1.008 1.478 0.000) 1.789 5.166 ( 0.656 -4.550 0.000) 4.597 5.192 ( 1.169 -2.956 0.000) 3.179 5.202 ( -1.610 1.417 0.000) 2.144 5.207 ( -0.459 -0.623 0.000) 0.774 5.241 ( -1.488 1.360 0.000) 2.016 5.246 ( -2.428 -2.072 0.000) 3.192 5.289 ( -0.900 0.713 0.000) 1.148 5.306 ( -1.101 3.930 0.000) 4.082 5.321 ( -2.143 -3.753 0.000) 4.322 5.327 ( -0.743 -0.672 0.000) 1.002 5.376 ( -0.015 -4.736 0.000) 4.736 5.412 ( -0.106 -2.931 0.000) 2.933 5.434 ( -0.586 0.503 0.000) 0.772 5.468 ( -0.746 1.281 0.000) 1.483 5.475 ( 0.575 -2.653 0.000) 2.715 5.478 ( -0.390 1.816 0.000) 1.857 5.528 ( 2.765 -1.365 0.000) 3.084 5.570 ( -0.446 -0.677 0.000) 0.811 5.644 ( 1.771 0.190 0.000) 1.781 5.667 ( 0.105 1.144 0.000) 1.149 5.813 ( -0.399 -1.559 0.000) 1.609 5.853 ( -2.304 2.068 0.000) 3.097 5.863 ( 2.132 1.651 0.000) 2.696 5.995 ( 3.314 -2.213 0.000) 3.985 5.997 ( -2.671 0.580 0.000) 2.734 6.052 ( 0.542 -0.224 0.000) 0.587 6.070 ( 2.927 -4.868 0.000) 5.680 6.123 ( 2.299 -1.836 0.000) 2.942 6.266 ( -0.908 -3.345 0.000) 3.466 6.269 ( -3.096 -0.323 0.000) 3.113 6.305 ( -1.716 -1.680 0.000) 2.402 6.328 ( -2.363 1.188 0.000) 2.645 ======================= Grid point 17 (12/42) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.954 ( -1.617 6.529 0.000) 6.726 0.954 ( 1.617 6.529 0.000) 6.726 1.030 ( -0.001 7.294 0.000) 7.294 1.030 ( 0.001 7.294 0.000) 7.294 1.085 ( -2.153 5.331 0.000) 5.749 1.085 ( 2.153 5.331 0.000) 5.749 1.119 ( -0.058 7.961 0.000) 7.961 1.119 ( 0.058 7.961 0.000) 7.961 1.282 ( -3.946 8.034 0.000) 8.950 1.282 ( 3.946 8.034 0.000) 8.950 1.349 ( -3.112 4.621 0.000) 5.571 1.349 ( 3.112 4.621 0.000) 5.571 1.425 ( -2.525 4.981 0.000) 5.584 1.425 ( 2.525 4.981 0.000) 5.584 1.492 ( -0.407 4.040 0.000) 4.060 1.492 ( 0.407 4.040 0.000) 4.060 1.563 ( -0.454 0.999 0.000) 1.097 1.563 ( 0.454 0.999 0.000) 1.097 1.593 ( -0.401 3.181 0.000) 3.206 1.593 ( 0.401 3.181 0.000) 3.206 1.728 ( -0.731 4.147 0.000) 4.211 1.728 ( 0.731 4.147 0.000) 4.211 1.767 ( -2.001 0.877 0.000) 2.185 1.767 ( 2.001 0.877 0.000) 2.185 1.824 ( -0.606 1.818 0.000) 1.916 1.824 ( 0.606 1.818 0.000) 1.916 1.891 ( -1.072 2.962 0.000) 3.150 1.891 ( 1.072 2.962 0.000) 3.150 1.957 ( -0.730 6.893 0.000) 6.931 1.957 ( 0.730 6.893 0.000) 6.931 2.003 ( -1.084 4.595 0.000) 4.721 2.003 ( 1.084 4.595 0.000) 4.721 2.023 ( -5.315 3.005 0.000) 6.106 2.023 ( 5.315 3.005 0.000) 6.106 2.121 ( -0.743 3.110 0.000) 3.197 2.121 ( 0.743 3.110 0.000) 3.197 2.151 ( -0.183 2.780 0.000) 2.786 2.151 ( 0.183 2.780 0.000) 2.786 2.287 ( -1.408 2.304 0.000) 2.700 2.287 ( 1.408 2.304 0.000) 2.700 2.464 ( -1.637 4.826 0.000) 5.096 2.464 ( 1.637 4.826 0.000) 5.096 2.500 ( -1.053 5.866 0.000) 5.960 2.500 ( 1.053 5.866 0.000) 5.960 2.591 ( -0.114 0.135 0.000) 0.176 2.591 ( 0.114 0.135 0.000) 0.176 2.705 ( -1.218 11.064 0.000) 11.131 2.705 ( 1.218 11.064 0.000) 11.131 2.778 ( -1.033 0.440 0.000) 1.123 2.778 ( 1.033 0.440 0.000) 1.123 2.874 ( -0.560 12.284 0.000) 12.297 2.874 ( 0.560 12.284 0.000) 12.297 3.068 ( -2.761 4.411 0.000) 5.204 3.068 ( 2.761 4.411 0.000) 5.204 3.082 ( -1.980 1.259 0.000) 2.346 3.082 ( 1.980 1.259 0.000) 2.346 3.381 ( -1.015 6.533 0.000) 6.611 3.381 ( 1.015 6.533 0.000) 6.611 3.423 ( -3.603 4.573 0.000) 5.822 3.423 ( 3.603 4.573 0.000) 5.822 3.540 ( -0.082 5.542 0.000) 5.543 3.540 ( 0.082 5.542 0.000) 5.543 3.678 ( -1.717 7.521 0.000) 7.715 3.678 ( 1.717 7.521 0.000) 7.715 3.745 ( -2.804 4.252 0.000) 5.093 3.745 ( 2.804 4.252 0.000) 5.093 3.819 ( -2.817 2.587 0.000) 3.824 3.819 ( 2.817 2.587 0.000) 3.824 3.857 ( -0.159 1.674 0.000) 1.681 3.857 ( 0.159 1.674 0.000) 1.681 3.930 ( -2.574 0.978 0.000) 2.754 3.930 ( 2.574 0.978 0.000) 2.754 4.003 ( -0.023 -3.200 0.000) 3.201 4.003 ( 0.023 -3.200 0.000) 3.201 4.101 ( -3.270 -0.598 0.000) 3.325 4.101 ( 3.270 -0.598 0.000) 3.325 4.133 ( -0.170 1.429 0.000) 1.439 4.133 ( 0.170 1.429 0.000) 1.439 4.234 ( -0.124 1.575 0.000) 1.580 4.234 ( 0.124 1.575 0.000) 1.580 4.273 ( -1.710 0.416 0.000) 1.760 4.273 ( 1.710 0.416 0.000) 1.760 4.302 ( -1.790 -1.021 0.000) 2.061 4.302 ( 1.790 -1.021 0.000) 2.061 4.312 ( -0.089 1.996 0.000) 1.998 4.312 ( 0.089 1.996 0.000) 1.998 4.459 ( -0.186 -3.165 0.000) 3.170 4.459 ( 0.186 -3.165 0.000) 3.170 4.504 ( -3.956 -1.282 0.000) 4.159 4.504 ( 3.956 -1.282 0.000) 4.159 4.588 ( -0.980 -3.029 0.000) 3.184 4.588 ( 0.980 -3.029 0.000) 3.184 4.595 ( -2.131 1.024 0.000) 2.364 4.595 ( 2.131 1.024 0.000) 2.364 4.617 ( -1.233 -0.511 0.000) 1.334 4.617 ( 1.233 -0.511 0.000) 1.334 4.696 ( -1.005 -0.593 0.000) 1.167 4.696 ( 1.005 -0.593 0.000) 1.167 4.731 ( -0.927 0.285 0.000) 0.970 4.731 ( 0.927 0.285 0.000) 0.970 4.774 ( -3.410 -0.111 0.000) 3.411 4.774 ( 3.410 -0.111 0.000) 3.411 4.839 ( -3.897 0.090 0.000) 3.898 4.839 ( 3.897 0.090 0.000) 3.898 4.850 ( -2.007 -1.660 0.000) 2.605 4.850 ( 2.007 -1.660 0.000) 2.605 4.946 ( -0.133 0.318 0.000) 0.345 4.946 ( 0.133 0.318 0.000) 0.345 5.051 ( -0.965 0.053 0.000) 0.966 5.051 ( 0.965 0.053 0.000) 0.966 5.088 ( -3.265 0.219 0.000) 3.272 5.088 ( 3.265 0.219 0.000) 3.272 5.183 ( -1.326 -1.977 0.000) 2.380 5.183 ( 1.326 -1.977 0.000) 2.380 5.204 ( -0.773 0.461 0.000) 0.900 5.204 ( 0.773 0.461 0.000) 0.900 5.213 ( -0.005 -0.748 0.000) 0.748 5.213 ( 0.005 -0.748 0.000) 0.748 5.290 ( -0.642 0.981 0.000) 1.172 5.290 ( 0.642 0.981 0.000) 1.172 5.309 ( -0.709 -1.836 0.000) 1.968 5.309 ( 0.709 -1.836 0.000) 1.968 5.391 ( -1.507 -4.417 0.000) 4.667 5.391 ( 1.507 -4.417 0.000) 4.667 5.438 ( -1.011 1.799 0.000) 2.064 5.438 ( 1.011 1.799 0.000) 2.064 5.486 ( -0.162 -0.586 0.000) 0.608 5.486 ( 0.162 -0.586 0.000) 0.608 5.565 ( -0.607 -1.852 0.000) 1.949 5.565 ( 0.607 -1.852 0.000) 1.949 5.659 ( -0.720 0.235 0.000) 0.757 5.659 ( 0.720 0.235 0.000) 0.757 5.818 ( -1.157 1.251 0.000) 1.704 5.818 ( 1.157 1.251 0.000) 1.704 5.930 ( -4.496 1.484 0.000) 4.735 5.930 ( 4.496 1.484 0.000) 4.735 6.046 ( -1.632 -1.418 0.000) 2.162 6.046 ( 1.632 -1.418 0.000) 2.162 6.130 ( -2.646 -2.463 0.000) 3.615 6.130 ( 2.646 -2.463 0.000) 3.615 6.240 ( -1.121 -1.738 0.000) 2.068 6.240 ( 1.121 -1.738 0.000) 2.068 6.293 ( -0.907 -0.539 0.000) 1.055 6.293 ( 0.907 -0.539 0.000) 1.055 ======================= Grid point 20 (13/42) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 0.000 6.368 0.000) 6.368 1.120 ( 0.000 4.834 0.000) 4.834 1.139 ( 0.000 6.038 0.000) 6.038 1.178 ( 0.000 8.807 0.000) 8.807 1.187 ( 0.000 6.659 0.000) 6.659 1.262 ( 0.000 1.608 0.000) 1.608 1.284 ( 0.000 8.293 0.000) 8.293 1.350 ( 0.000 3.615 0.000) 3.615 1.354 ( 0.000 7.967 0.000) 7.967 1.392 ( 0.000 3.927 0.000) 3.927 1.457 ( 0.000 3.493 0.000) 3.493 1.466 ( 0.000 1.610 0.000) 1.610 1.469 ( 0.000 6.314 0.000) 6.314 1.515 ( 0.000 0.226 0.000) 0.226 1.527 ( 0.000 -2.813 0.000) 2.813 1.554 ( 0.000 -2.050 0.000) 2.050 1.588 ( 0.000 -1.954 0.000) 1.954 1.609 ( 0.000 7.515 0.000) 7.515 1.610 ( 0.000 6.723 0.000) 6.723 1.677 ( 0.000 -1.641 0.000) 1.641 1.714 ( 0.000 3.916 0.000) 3.916 1.754 ( 0.000 3.072 0.000) 3.072 1.784 ( 0.000 1.118 0.000) 1.118 1.818 ( 0.000 4.372 0.000) 4.372 1.834 ( 0.000 3.841 0.000) 3.841 1.878 ( 0.000 -2.086 0.000) 2.086 1.879 ( 0.000 3.377 0.000) 3.377 1.909 ( 0.000 -2.552 0.000) 2.552 1.995 ( 0.000 2.356 0.000) 2.356 2.016 ( 0.000 6.425 0.000) 6.425 2.049 ( 0.000 4.099 0.000) 4.099 2.059 ( 0.000 2.772 0.000) 2.772 2.071 ( 0.000 0.214 0.000) 0.214 2.140 ( 0.000 3.377 0.000) 3.377 2.181 ( 0.000 3.124 0.000) 3.124 2.182 ( 0.000 1.972 0.000) 1.972 2.209 ( 0.000 4.626 0.000) 4.626 2.292 ( 0.000 -1.078 0.000) 1.078 2.298 ( 0.000 0.517 0.000) 0.517 2.387 ( 0.000 -1.436 0.000) 1.436 2.536 ( 0.000 0.604 0.000) 0.604 2.538 ( 0.000 2.729 0.000) 2.729 2.601 ( 0.000 1.760 0.000) 1.760 2.619 ( 0.000 0.295 0.000) 0.295 2.639 ( 0.000 6.524 0.000) 6.524 2.653 ( 0.000 6.634 0.000) 6.634 2.718 ( 0.000 -2.906 0.000) 2.906 2.767 ( 0.000 -1.973 0.000) 1.973 2.903 ( 0.000 2.668 0.000) 2.668 2.903 ( 0.000 5.741 0.000) 5.741 2.951 ( 0.000 10.212 0.000) 10.212 3.008 ( 0.000 4.816 0.000) 4.816 3.060 ( 0.000 7.031 0.000) 7.031 3.173 ( 0.000 8.794 0.000) 8.794 3.202 ( 0.000 6.866 0.000) 6.866 3.239 ( 0.000 10.121 0.000) 10.121 3.453 ( 0.000 3.274 0.000) 3.274 3.462 ( 0.000 1.484 0.000) 1.484 3.587 ( 0.000 4.142 0.000) 4.142 3.591 ( 0.000 2.885 0.000) 2.885 3.691 ( 0.000 5.481 0.000) 5.481 3.715 ( 0.000 5.773 0.000) 5.773 3.749 ( 0.000 5.386 0.000) 5.386 3.757 ( 0.000 4.633 0.000) 4.633 3.801 ( 0.000 -1.827 0.000) 1.827 3.821 ( 0.000 3.060 0.000) 3.060 3.876 ( 0.000 -3.005 0.000) 3.005 3.893 ( 0.000 2.054 0.000) 2.054 3.894 ( 0.000 -2.905 0.000) 2.905 3.912 ( 0.000 -2.077 0.000) 2.077 3.916 ( 0.000 -1.389 0.000) 1.389 3.928 ( 0.000 2.135 0.000) 2.135 4.034 ( 0.000 5.254 0.000) 5.254 4.054 ( 0.000 -1.567 0.000) 1.567 4.073 ( 0.000 2.455 0.000) 2.455 4.086 ( 0.000 3.556 0.000) 3.556 4.135 ( 0.000 -0.213 0.000) 0.213 4.182 ( 0.000 -2.485 0.000) 2.485 4.195 ( 0.000 6.402 0.000) 6.402 4.240 ( 0.000 0.405 0.000) 0.405 4.258 ( 0.000 2.464 0.000) 2.464 4.259 ( 0.000 -2.238 0.000) 2.238 4.293 ( 0.000 0.930 0.000) 0.930 4.315 ( 0.000 -1.306 0.000) 1.306 4.352 ( 0.000 4.359 0.000) 4.359 4.373 ( 0.000 1.281 0.000) 1.281 4.404 ( 0.000 3.147 0.000) 3.147 4.437 ( 0.000 4.766 0.000) 4.766 4.448 ( 0.000 -3.417 0.000) 3.417 4.466 ( 0.000 2.059 0.000) 2.059 4.497 ( 0.000 1.246 0.000) 1.246 4.566 ( 0.000 1.263 0.000) 1.263 4.588 ( 0.000 6.712 0.000) 6.712 4.590 ( 0.000 2.371 0.000) 2.371 4.666 ( 0.000 -1.507 0.000) 1.507 4.675 ( 0.000 1.419 0.000) 1.419 4.683 ( 0.000 0.003 0.000) 0.003 4.726 ( 0.000 3.680 0.000) 3.680 4.734 ( 0.000 1.612 0.000) 1.612 4.743 ( 0.000 -1.349 0.000) 1.349 4.746 ( 0.000 -2.668 0.000) 2.668 4.767 ( 0.000 -0.105 0.000) 0.105 4.779 ( 0.000 -0.551 0.000) 0.551 4.792 ( 0.000 -2.185 0.000) 2.185 4.865 ( 0.000 1.616 0.000) 1.616 4.899 ( 0.000 -3.062 0.000) 3.062 4.914 ( 0.000 -0.809 0.000) 0.809 4.936 ( 0.000 0.057 0.000) 0.057 4.973 ( 0.000 0.928 0.000) 0.928 4.980 ( 0.000 -2.871 0.000) 2.871 5.010 ( 0.000 -5.499 0.000) 5.499 5.057 ( 0.000 -6.467 0.000) 6.467 5.131 ( 0.000 -0.154 0.000) 0.154 5.169 ( 0.000 1.814 0.000) 1.814 5.178 ( 0.000 -6.355 0.000) 6.355 5.183 ( 0.000 -1.531 0.000) 1.531 5.243 ( 0.000 -0.683 0.000) 0.683 5.246 ( 0.000 0.607 0.000) 0.607 5.274 ( 0.000 1.010 0.000) 1.010 5.330 ( 0.000 -1.343 0.000) 1.343 5.341 ( 0.000 1.368 0.000) 1.368 5.342 ( 0.000 -2.324 0.000) 2.324 5.352 ( 0.000 -3.033 0.000) 3.033 5.395 ( 0.000 1.500 0.000) 1.500 5.424 ( 0.000 -0.934 0.000) 0.934 5.460 ( 0.000 0.570 0.000) 0.570 5.463 ( 0.000 1.474 0.000) 1.474 5.485 ( 0.000 -0.885 0.000) 0.885 5.534 ( 0.000 -1.287 0.000) 1.287 5.546 ( 0.000 -2.461 0.000) 2.461 5.587 ( 0.000 -3.308 0.000) 3.308 5.683 ( 0.000 -0.744 0.000) 0.744 5.746 ( 0.000 -1.901 0.000) 1.901 5.829 ( 0.000 -2.902 0.000) 2.902 5.920 ( 0.000 2.366 0.000) 2.366 5.997 ( 0.000 3.929 0.000) 3.929 6.003 ( 0.000 2.124 0.000) 2.124 6.015 ( 0.000 -0.318 0.000) 0.318 6.049 ( 0.000 -0.268 0.000) 0.268 6.078 ( 0.000 -0.840 0.000) 0.840 6.220 ( 0.000 -2.033 0.000) 2.033 6.283 ( 0.000 -2.214 0.000) 2.214 6.309 ( 0.000 1.104 0.000) 1.104 6.382 ( 0.000 0.711 0.000) 0.711 ======================= Grid point 21 (14/42) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.075 ( -0.210 5.806 0.000) 5.810 1.079 ( -1.846 4.359 0.000) 4.734 1.164 ( 0.007 7.949 0.000) 7.949 1.181 ( -0.554 6.605 0.000) 6.629 1.188 ( 1.241 7.557 0.000) 7.658 1.218 ( -2.546 3.173 0.000) 4.068 1.286 ( 0.138 7.725 0.000) 7.726 1.318 ( -3.070 7.473 0.000) 8.079 1.347 ( 0.635 3.020 0.000) 3.086 1.404 ( 1.909 5.304 0.000) 5.637 1.468 ( -1.193 5.440 0.000) 5.570 1.478 ( 1.145 2.400 0.000) 2.659 1.499 ( -2.101 -0.085 0.000) 2.103 1.521 ( 1.193 2.713 0.000) 2.964 1.531 ( -0.456 3.912 0.000) 3.939 1.541 ( -0.575 -0.124 0.000) 0.588 1.557 ( 1.704 -0.588 0.000) 1.802 1.605 ( -0.108 5.872 0.000) 5.873 1.661 ( 3.893 -0.166 0.000) 3.896 1.682 ( 1.070 3.227 0.000) 3.399 1.722 ( -0.651 5.562 0.000) 5.600 1.767 ( 0.221 1.608 0.000) 1.623 1.779 ( 0.126 0.177 0.000) 0.218 1.783 ( -3.012 -1.948 0.000) 3.587 1.818 ( -0.281 1.796 0.000) 1.818 1.833 ( 0.485 2.127 0.000) 2.181 1.902 ( 0.731 -0.590 0.000) 0.939 1.973 ( -2.402 1.579 0.000) 2.875 1.979 ( 2.350 2.176 0.000) 3.203 2.024 ( 2.109 2.687 0.000) 3.416 2.040 ( -1.924 1.422 0.000) 2.393 2.077 ( 0.010 0.420 0.000) 0.420 2.079 ( 2.500 4.629 0.000) 5.261 2.137 ( -0.260 2.846 0.000) 2.858 2.167 ( 0.167 3.179 0.000) 3.184 2.194 ( -1.863 3.061 0.000) 3.583 2.201 ( 0.141 1.433 0.000) 1.440 2.233 ( -3.154 2.854 0.000) 4.254 2.318 ( 0.534 -0.190 0.000) 0.567 2.354 ( -2.627 -0.275 0.000) 2.641 2.532 ( -0.506 1.977 0.000) 2.040 2.539 ( -0.170 1.766 0.000) 1.774 2.594 ( -0.407 1.982 0.000) 2.023 2.618 ( -1.522 4.276 0.000) 4.539 2.618 ( -0.052 2.109 0.000) 2.110 2.639 ( -1.267 5.882 0.000) 6.017 2.738 ( 1.554 -1.495 0.000) 2.156 2.769 ( -0.027 -1.507 0.000) 1.507 2.899 ( -0.018 6.590 0.000) 6.590 2.912 ( 0.290 5.757 0.000) 5.764 2.993 ( 4.382 7.996 0.000) 9.118 3.043 ( 2.753 4.003 0.000) 4.858 3.076 ( 1.870 5.353 0.000) 5.671 3.167 ( -1.124 7.985 0.000) 8.063 3.211 ( 0.898 7.459 0.000) 7.513 3.238 ( -0.245 10.042 0.000) 10.045 3.456 ( 0.437 3.185 0.000) 3.215 3.471 ( 1.233 2.696 0.000) 2.965 3.526 ( -3.521 3.927 0.000) 5.274 3.597 ( -3.490 3.176 0.000) 4.719 3.665 ( 0.103 7.334 0.000) 7.334 3.698 ( -1.297 7.393 0.000) 7.505 3.765 ( 0.241 1.144 0.000) 1.170 3.767 ( 1.605 4.837 0.000) 5.096 3.794 ( -0.800 -2.026 0.000) 2.178 3.830 ( 0.564 3.948 0.000) 3.988 3.873 ( -1.714 3.076 0.000) 3.521 3.879 ( 0.230 -2.304 0.000) 2.316 3.900 ( 0.039 -1.472 0.000) 1.472 3.904 ( -0.384 -1.242 0.000) 1.300 3.916 ( -0.381 -1.506 0.000) 1.554 3.916 ( -0.193 -0.729 0.000) 0.755 4.020 ( -0.750 6.490 0.000) 6.533 4.038 ( -1.507 4.141 0.000) 4.407 4.068 ( -0.708 0.878 0.000) 1.128 4.075 ( -1.023 -2.023 0.000) 2.267 4.155 ( 1.709 1.186 0.000) 2.080 4.188 ( -0.463 5.476 0.000) 5.496 4.223 ( 3.137 -1.429 0.000) 3.447 4.250 ( 1.240 0.487 0.000) 1.333 4.263 ( 0.241 2.172 0.000) 2.185 4.279 ( 1.272 0.609 0.000) 1.410 4.306 ( 2.736 0.742 0.000) 2.835 4.340 ( -2.989 0.432 0.000) 3.020 4.361 ( -2.254 3.448 0.000) 4.119 4.368 ( 4.972 -1.054 0.000) 5.082 4.372 ( 0.382 4.463 0.000) 4.479 4.439 ( -0.239 3.103 0.000) 3.113 4.458 ( 0.405 -1.015 0.000) 1.093 4.482 ( 2.264 -0.521 0.000) 2.324 4.502 ( 0.185 -0.603 0.000) 0.630 4.585 ( 0.005 3.788 0.000) 3.788 4.590 ( 0.736 1.434 0.000) 1.612 4.622 ( 2.616 2.782 0.000) 3.818 4.632 ( -3.061 -0.175 0.000) 3.066 4.668 ( 0.293 -1.832 0.000) 1.855 4.678 ( -2.125 1.829 0.000) 2.804 4.700 ( 0.240 1.730 0.000) 1.747 4.734 ( -2.781 -2.644 0.000) 3.838 4.735 ( 0.251 1.696 0.000) 1.715 4.753 ( 0.341 -1.505 0.000) 1.544 4.766 ( 1.002 -0.321 0.000) 1.052 4.795 ( 2.360 1.529 0.000) 2.812 4.800 ( 0.098 -1.199 0.000) 1.203 4.868 ( -0.010 1.393 0.000) 1.393 4.903 ( -3.235 -0.370 0.000) 3.256 4.904 ( 0.594 -2.978 0.000) 3.037 4.924 ( 0.503 -0.930 0.000) 1.058 4.974 ( 0.230 -2.968 0.000) 2.977 4.997 ( -0.671 -5.720 0.000) 5.759 5.012 ( 3.490 -0.876 0.000) 3.598 5.097 ( 2.643 -6.085 0.000) 6.634 5.129 ( -0.125 -0.627 0.000) 0.639 5.150 ( -2.080 0.629 0.000) 2.173 5.180 ( 0.287 -3.950 0.000) 3.961 5.184 ( -0.004 -1.064 0.000) 1.064 5.241 ( -0.861 -0.314 0.000) 0.916 5.243 ( -0.113 -0.844 0.000) 0.851 5.245 ( -1.682 1.366 0.000) 2.167 5.289 ( -3.159 -0.503 0.000) 3.199 5.319 ( -0.947 -0.716 0.000) 1.187 5.339 ( -0.983 -0.970 0.000) 1.381 5.372 ( -1.224 2.085 0.000) 2.417 5.375 ( 0.356 -0.653 0.000) 0.744 5.435 ( 1.162 -1.481 0.000) 1.883 5.464 ( 0.208 1.587 0.000) 1.601 5.478 ( -0.380 -0.627 0.000) 0.733 5.493 ( 0.241 -1.546 0.000) 1.564 5.504 ( 0.006 -0.130 0.000) 0.130 5.539 ( -0.625 -2.288 0.000) 2.372 5.609 ( 1.391 -3.795 0.000) 4.042 5.673 ( -1.111 -1.234 0.000) 1.660 5.787 ( 3.620 -0.195 0.000) 3.626 5.850 ( 2.791 -2.248 0.000) 3.584 5.897 ( -2.338 2.342 0.000) 3.309 5.997 ( -2.447 -0.439 0.000) 2.486 6.015 ( 1.927 2.827 0.000) 3.421 6.047 ( 4.008 1.755 0.000) 4.375 6.050 ( 0.036 -0.075 0.000) 0.083 6.094 ( 1.749 -1.286 0.000) 2.170 6.219 ( -0.104 -1.692 0.000) 1.696 6.275 ( -0.490 -1.592 0.000) 1.666 6.278 ( -3.135 1.145 0.000) 3.338 6.350 ( -3.167 0.721 0.000) 3.248 ======================= Grid point 22 (15/42) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.065 ( -0.244 4.879 0.000) 4.885 1.065 ( 0.244 4.879 0.000) 4.885 1.165 ( -0.723 6.569 0.000) 6.609 1.165 ( 0.723 6.569 0.000) 6.609 1.203 ( -0.199 6.248 0.000) 6.251 1.203 ( 0.199 6.248 0.000) 6.251 1.281 ( -0.435 7.558 0.000) 7.571 1.281 ( 0.435 7.558 0.000) 7.571 1.402 ( -4.608 2.905 0.000) 5.447 1.402 ( 4.608 2.905 0.000) 5.447 1.457 ( -3.209 5.861 0.000) 6.682 1.457 ( 3.209 5.861 0.000) 6.682 1.492 ( -1.227 1.074 0.000) 1.631 1.492 ( 1.227 1.074 0.000) 1.631 1.535 ( -0.216 2.281 0.000) 2.291 1.535 ( 0.216 2.281 0.000) 2.291 1.602 ( -1.331 4.412 0.000) 4.608 1.602 ( 1.331 4.412 0.000) 4.608 1.698 ( -1.166 5.353 0.000) 5.478 1.698 ( 1.166 5.353 0.000) 5.478 1.741 ( -2.561 -1.395 0.000) 2.917 1.741 ( 2.561 -1.395 0.000) 2.917 1.773 ( -1.381 -0.476 0.000) 1.461 1.773 ( 1.381 -0.476 0.000) 1.461 1.833 ( -1.567 -0.180 0.000) 1.577 1.833 ( 1.567 -0.180 0.000) 1.577 1.927 ( -1.874 0.756 0.000) 2.021 1.927 ( 1.874 0.756 0.000) 2.021 1.997 ( -1.698 0.831 0.000) 1.891 1.997 ( 1.698 0.831 0.000) 1.891 2.065 ( -1.393 1.147 0.000) 1.805 2.065 ( 1.393 1.147 0.000) 1.805 2.121 ( -1.897 3.771 0.000) 4.221 2.121 ( 1.897 3.771 0.000) 4.221 2.181 ( -1.071 2.471 0.000) 2.693 2.181 ( 1.071 2.471 0.000) 2.693 2.191 ( -1.841 2.002 0.000) 2.720 2.191 ( 1.841 2.002 0.000) 2.720 2.325 ( -0.591 1.191 0.000) 1.329 2.325 ( 0.591 1.191 0.000) 1.329 2.530 ( -0.397 2.497 0.000) 2.529 2.530 ( 0.397 2.497 0.000) 2.529 2.596 ( -0.746 2.883 0.000) 2.978 2.596 ( 0.746 2.883 0.000) 2.978 2.622 ( -0.523 3.860 0.000) 3.896 2.622 ( 0.523 3.860 0.000) 3.896 2.761 ( -0.918 -1.023 0.000) 1.375 2.761 ( 0.918 -1.023 0.000) 1.375 2.906 ( -0.634 7.496 0.000) 7.522 2.906 ( 0.634 7.496 0.000) 7.522 3.063 ( -1.620 4.228 0.000) 4.528 3.063 ( 1.620 4.228 0.000) 4.528 3.123 ( -3.248 6.028 0.000) 6.847 3.123 ( 3.248 6.028 0.000) 6.847 3.228 ( -0.878 9.301 0.000) 9.343 3.228 ( 0.878 9.301 0.000) 9.343 3.476 ( -1.919 3.932 0.000) 4.375 3.476 ( 1.919 3.932 0.000) 4.375 3.517 ( -3.995 3.738 0.000) 5.472 3.517 ( 3.995 3.738 0.000) 5.472 3.679 ( -0.887 8.107 0.000) 8.155 3.679 ( 0.887 8.107 0.000) 8.155 3.773 ( -0.829 -0.668 0.000) 1.065 3.773 ( 0.829 -0.668 0.000) 1.065 3.806 ( -2.320 3.759 0.000) 4.417 3.806 ( 2.320 3.759 0.000) 4.417 3.873 ( -0.926 -0.072 0.000) 0.929 3.873 ( 0.926 -0.072 0.000) 0.929 3.904 ( -0.255 -1.267 0.000) 1.292 3.904 ( 0.255 -1.267 0.000) 1.292 3.911 ( -0.405 0.322 0.000) 0.517 3.911 ( 0.405 0.322 0.000) 0.517 4.016 ( -0.483 5.743 0.000) 5.763 4.016 ( 0.483 5.743 0.000) 5.763 4.061 ( -0.270 -1.457 0.000) 1.482 4.061 ( 0.270 -1.457 0.000) 1.482 4.179 ( -0.771 3.165 0.000) 3.258 4.179 ( 0.771 3.165 0.000) 3.258 4.258 ( -0.926 0.838 0.000) 1.249 4.258 ( 0.926 0.838 0.000) 1.249 4.285 ( -2.587 0.892 0.000) 2.737 4.285 ( 2.587 0.892 0.000) 2.737 4.311 ( -2.520 1.540 0.000) 2.953 4.311 ( 2.520 1.540 0.000) 2.953 4.371 ( -2.462 4.018 0.000) 4.712 4.371 ( 2.462 4.018 0.000) 4.712 4.430 ( -0.805 0.541 0.000) 0.970 4.430 ( 0.805 0.541 0.000) 0.970 4.482 ( -2.527 -1.548 0.000) 2.963 4.482 ( 2.527 -1.548 0.000) 2.963 4.541 ( -4.051 -0.279 0.000) 4.061 4.541 ( 4.051 -0.279 0.000) 4.061 4.594 ( -1.529 -0.192 0.000) 1.541 4.594 ( 1.529 -0.192 0.000) 1.541 4.655 ( -0.824 2.621 0.000) 2.747 4.655 ( 0.824 2.621 0.000) 2.747 4.685 ( -1.820 -1.964 0.000) 2.678 4.685 ( 1.820 -1.964 0.000) 2.678 4.723 ( -1.328 0.748 0.000) 1.524 4.723 ( 1.328 0.748 0.000) 1.524 4.773 ( -1.810 0.635 0.000) 1.918 4.773 ( 1.810 0.635 0.000) 1.918 4.816 ( -3.270 -1.080 0.000) 3.444 4.816 ( 3.270 -1.080 0.000) 3.444 4.856 ( -0.864 1.450 0.000) 1.688 4.856 ( 0.864 1.450 0.000) 1.688 4.919 ( -0.734 -2.111 0.000) 2.235 4.919 ( 0.734 -2.111 0.000) 2.235 4.987 ( -0.740 -5.234 0.000) 5.286 4.987 ( 0.740 -5.234 0.000) 5.286 5.084 ( -3.883 -2.007 0.000) 4.371 5.084 ( 3.883 -2.007 0.000) 4.371 5.130 ( -0.150 -2.047 0.000) 2.052 5.130 ( 0.150 -2.047 0.000) 2.052 5.181 ( -0.104 -0.878 0.000) 0.885 5.181 ( 0.104 -0.878 0.000) 0.885 5.232 ( -0.943 -0.626 0.000) 1.132 5.232 ( 0.943 -0.626 0.000) 1.132 5.249 ( -1.124 -0.130 0.000) 1.132 5.249 ( 1.124 -0.130 0.000) 1.132 5.315 ( -0.837 0.187 0.000) 0.857 5.315 ( 0.837 0.187 0.000) 0.857 5.369 ( -0.502 0.630 0.000) 0.805 5.369 ( 0.502 0.630 0.000) 0.805 5.460 ( -1.355 -1.660 0.000) 2.142 5.460 ( 1.355 -1.660 0.000) 2.142 5.473 ( -0.913 0.946 0.000) 1.314 5.473 ( 0.913 0.946 0.000) 1.314 5.526 ( -0.868 -2.115 0.000) 2.286 5.526 ( 0.868 -2.115 0.000) 2.286 5.643 ( -2.153 -2.262 0.000) 3.123 5.643 ( 2.153 -2.262 0.000) 3.123 5.846 ( -3.113 1.524 0.000) 3.466 5.846 ( 3.113 1.524 0.000) 3.466 5.928 ( -4.875 -1.158 0.000) 5.011 5.928 ( 4.875 -1.158 0.000) 5.011 6.044 ( -0.921 0.924 0.000) 1.305 6.044 ( 0.921 0.924 0.000) 1.305 6.110 ( -1.407 -0.312 0.000) 1.441 6.110 ( 1.407 -0.312 0.000) 1.441 6.224 ( -1.591 0.084 0.000) 1.594 6.224 ( 1.591 0.084 0.000) 1.594 6.291 ( -2.617 0.016 0.000) 2.617 6.291 ( 2.617 0.016 0.000) 2.617 ======================= Grid point 25 (16/42) ======================= q-point: ( 0.00 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.196 ( 0.000 5.717 0.000) 5.717 1.207 ( 0.000 3.731 0.000) 3.731 1.224 ( 0.000 2.951 0.000) 2.951 1.284 ( 0.000 2.872 0.000) 2.872 1.299 ( 0.000 2.283 0.000) 2.283 1.313 ( 0.000 5.087 0.000) 5.087 1.404 ( 0.000 1.819 0.000) 1.819 1.404 ( 0.000 -1.412 0.000) 1.412 1.426 ( 0.000 1.322 0.000) 1.322 1.440 ( 0.000 5.460 0.000) 5.460 1.445 ( 0.000 -2.212 0.000) 2.212 1.489 ( 0.000 -3.724 0.000) 3.724 1.499 ( 0.000 -2.163 0.000) 2.163 1.529 ( 0.000 3.002 0.000) 3.002 1.531 ( 0.000 0.706 0.000) 0.706 1.571 ( 0.000 5.717 0.000) 5.717 1.635 ( 0.000 6.365 0.000) 6.365 1.641 ( 0.000 -2.507 0.000) 2.507 1.723 ( 0.000 3.612 0.000) 3.612 1.750 ( 0.000 6.129 0.000) 6.129 1.788 ( 0.000 -0.395 0.000) 0.395 1.818 ( 0.000 -5.388 0.000) 5.388 1.834 ( 0.000 3.692 0.000) 3.692 1.837 ( 0.000 7.382 0.000) 7.382 1.841 ( 0.000 -1.102 0.000) 1.102 1.879 ( 0.000 1.650 0.000) 1.650 1.890 ( 0.000 3.613 0.000) 3.613 1.919 ( 0.000 -0.390 0.000) 0.390 2.015 ( 0.000 0.400 0.000) 0.400 2.033 ( 0.000 -1.978 0.000) 1.978 2.063 ( 0.000 -1.696 0.000) 1.696 2.074 ( 0.000 -2.115 0.000) 2.115 2.153 ( 0.000 7.031 0.000) 7.031 2.204 ( 0.000 1.075 0.000) 1.075 2.217 ( 0.000 2.170 0.000) 2.170 2.220 ( 0.000 -2.483 0.000) 2.483 2.236 ( 0.000 2.186 0.000) 2.186 2.311 ( 0.000 2.036 0.000) 2.036 2.329 ( 0.000 3.603 0.000) 3.603 2.350 ( 0.000 -2.557 0.000) 2.557 2.550 ( 0.000 1.345 0.000) 1.345 2.596 ( 0.000 2.718 0.000) 2.718 2.606 ( 0.000 -1.307 0.000) 1.307 2.614 ( 0.000 -0.001 0.000) 0.001 2.657 ( 0.000 -3.241 0.000) 3.241 2.721 ( 0.000 -2.614 0.000) 2.614 2.747 ( 0.000 4.088 0.000) 4.088 2.757 ( 0.000 3.716 0.000) 3.716 2.962 ( 0.000 3.207 0.000) 3.207 2.990 ( 0.000 3.518 0.000) 3.518 3.037 ( 0.000 0.922 0.000) 0.922 3.056 ( 0.000 0.812 0.000) 0.812 3.257 ( 0.000 9.308 0.000) 9.308 3.320 ( 0.000 4.459 0.000) 4.459 3.321 ( 0.000 5.104 0.000) 5.104 3.368 ( 0.000 3.105 0.000) 3.105 3.508 ( 0.000 3.373 0.000) 3.373 3.527 ( 0.000 4.360 0.000) 4.360 3.647 ( 0.000 3.189 0.000) 3.189 3.655 ( 0.000 2.226 0.000) 2.226 3.724 ( 0.000 -5.290 0.000) 5.290 3.742 ( 0.000 0.783 0.000) 0.783 3.746 ( 0.000 -1.305 0.000) 1.305 3.772 ( 0.000 -5.642 0.000) 5.642 3.777 ( 0.000 -3.309 0.000) 3.309 3.798 ( 0.000 -3.512 0.000) 3.512 3.803 ( 0.000 -1.750 0.000) 1.750 3.841 ( 0.000 -4.976 0.000) 4.976 3.870 ( 0.000 0.658 0.000) 0.658 3.899 ( 0.000 0.270 0.000) 0.270 3.913 ( 0.000 -0.524 0.000) 0.524 3.949 ( 0.000 2.957 0.000) 2.957 4.027 ( 0.000 0.544 0.000) 0.544 4.142 ( 0.000 4.387 0.000) 4.387 4.143 ( 0.000 -0.252 0.000) 0.252 4.152 ( 0.000 3.678 0.000) 3.678 4.165 ( 0.000 1.289 0.000) 1.289 4.175 ( 0.000 2.886 0.000) 2.886 4.249 ( 0.000 0.773 0.000) 0.773 4.263 ( 0.000 1.386 0.000) 1.386 4.307 ( 0.000 0.133 0.000) 0.133 4.309 ( 0.000 5.315 0.000) 5.315 4.310 ( 0.000 3.256 0.000) 3.256 4.320 ( 0.000 0.289 0.000) 0.289 4.414 ( 0.000 1.763 0.000) 1.763 4.419 ( 0.000 2.193 0.000) 2.193 4.427 ( 0.000 3.360 0.000) 3.360 4.505 ( 0.000 5.778 0.000) 5.778 4.508 ( 0.000 1.580 0.000) 1.580 4.527 ( 0.000 1.589 0.000) 1.589 4.569 ( 0.000 6.142 0.000) 6.142 4.612 ( 0.000 3.083 0.000) 3.083 4.626 ( 0.000 0.344 0.000) 0.344 4.684 ( 0.000 -0.542 0.000) 0.542 4.686 ( 0.000 -2.557 0.000) 2.557 4.689 ( 0.000 4.320 0.000) 4.320 4.701 ( 0.000 1.954 0.000) 1.954 4.715 ( 0.000 3.870 0.000) 3.870 4.721 ( 0.000 -3.591 0.000) 3.591 4.733 ( 0.000 -0.296 0.000) 0.296 4.770 ( 0.000 0.067 0.000) 0.067 4.771 ( 0.000 2.208 0.000) 2.208 4.779 ( 0.000 1.347 0.000) 1.347 4.804 ( 0.000 1.030 0.000) 1.030 4.833 ( 0.000 -1.999 0.000) 1.999 4.855 ( 0.000 -1.913 0.000) 1.913 4.913 ( 0.000 -1.211 0.000) 1.211 4.917 ( 0.000 -2.539 0.000) 2.539 4.922 ( 0.000 -3.242 0.000) 3.242 4.963 ( 0.000 -0.929 0.000) 0.929 4.989 ( 0.000 2.569 0.000) 2.569 5.009 ( 0.000 4.161 0.000) 4.161 5.105 ( 0.000 -1.005 0.000) 1.005 5.131 ( 0.000 0.377 0.000) 0.377 5.152 ( 0.000 -2.671 0.000) 2.671 5.169 ( 0.000 -0.098 0.000) 0.098 5.232 ( 0.000 -0.287 0.000) 0.287 5.266 ( 0.000 0.574 0.000) 0.574 5.285 ( 0.000 0.125 0.000) 0.125 5.294 ( 0.000 -2.526 0.000) 2.526 5.301 ( 0.000 -1.581 0.000) 1.581 5.311 ( 0.000 0.246 0.000) 0.246 5.341 ( 0.000 -1.617 0.000) 1.617 5.414 ( 0.000 0.488 0.000) 0.488 5.418 ( 0.000 0.748 0.000) 0.748 5.434 ( 0.000 -3.834 0.000) 3.834 5.458 ( 0.000 -1.844 0.000) 1.844 5.488 ( 0.000 0.514 0.000) 0.514 5.488 ( 0.000 -2.060 0.000) 2.060 5.494 ( 0.000 -1.900 0.000) 1.900 5.509 ( 0.000 -3.604 0.000) 3.604 5.628 ( 0.000 -4.476 0.000) 4.476 5.743 ( 0.000 0.768 0.000) 0.768 5.784 ( 0.000 -1.476 0.000) 1.476 5.966 ( 0.000 2.174 0.000) 2.174 6.007 ( 0.000 -0.369 0.000) 0.369 6.038 ( 0.000 -0.701 0.000) 0.701 6.058 ( 0.000 -1.258 0.000) 1.258 6.065 ( 0.000 3.393 0.000) 3.393 6.078 ( 0.000 4.166 0.000) 4.166 6.181 ( 0.000 -2.114 0.000) 2.114 6.232 ( 0.000 -3.078 0.000) 3.078 6.336 ( 0.000 1.504 0.000) 1.504 6.382 ( 0.000 -0.593 0.000) 0.593 ======================= Grid point 26 (17/42) ======================= q-point: ( 0.25 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( -2.265 3.569 0.000) 4.227 1.183 ( -1.703 4.830 0.000) 5.121 1.255 ( 0.066 0.900 0.000) 0.902 1.257 ( -1.874 1.457 0.000) 2.374 1.305 ( 0.855 4.813 0.000) 4.888 1.337 ( 1.521 6.727 0.000) 6.897 1.382 ( 0.424 2.547 0.000) 2.582 1.394 ( -0.346 0.672 0.000) 0.756 1.427 ( -1.391 5.711 0.000) 5.878 1.467 ( 0.853 -1.210 0.000) 1.481 1.479 ( 4.901 0.875 0.000) 4.979 1.486 ( 0.366 0.082 0.000) 0.375 1.519 ( 1.758 -0.826 0.000) 1.942 1.546 ( 0.770 0.084 0.000) 0.775 1.558 ( 1.354 0.784 0.000) 1.565 1.575 ( -1.936 3.651 0.000) 4.132 1.634 ( 4.376 4.355 0.000) 6.174 1.657 ( 1.452 -0.507 0.000) 1.538 1.694 ( -2.852 2.618 0.000) 3.872 1.739 ( -4.140 0.873 0.000) 4.231 1.765 ( -2.296 -1.121 0.000) 2.555 1.779 ( -2.457 -1.281 0.000) 2.771 1.801 ( -2.343 2.143 0.000) 3.175 1.825 ( 2.664 3.489 0.000) 4.390 1.836 ( -1.881 2.347 0.000) 3.008 1.874 ( 0.167 4.746 0.000) 4.749 1.899 ( 1.199 1.000 0.000) 1.562 1.979 ( -3.397 0.042 0.000) 3.397 2.000 ( 4.851 -1.119 0.000) 4.979 2.034 ( -2.350 -1.822 0.000) 2.973 2.040 ( -2.704 -1.441 0.000) 3.064 2.062 ( 1.735 -0.261 0.000) 1.754 2.159 ( 0.401 3.795 0.000) 3.816 2.182 ( -1.684 0.622 0.000) 1.795 2.216 ( -0.664 -0.788 0.000) 1.031 2.216 ( -1.594 1.434 0.000) 2.144 2.234 ( 0.985 2.803 0.000) 2.971 2.287 ( -2.986 2.167 0.000) 3.689 2.321 ( 0.237 1.176 0.000) 1.199 2.340 ( -0.660 -1.337 0.000) 1.491 2.568 ( 1.401 1.797 0.000) 2.279 2.576 ( -0.034 2.287 0.000) 2.287 2.618 ( 0.578 0.601 0.000) 0.834 2.652 ( 2.429 1.270 0.000) 2.741 2.656 ( -0.406 -1.189 0.000) 1.256 2.729 ( -1.859 3.271 0.000) 3.762 2.732 ( 0.860 -2.300 0.000) 2.456 2.747 ( -0.719 2.358 0.000) 2.466 2.984 ( 1.902 3.068 0.000) 3.610 2.996 ( 0.628 3.715 0.000) 3.768 3.058 ( 1.967 0.434 0.000) 2.014 3.073 ( 1.379 0.104 0.000) 1.383 3.257 ( 0.315 8.853 0.000) 8.859 3.307 ( -1.083 5.346 0.000) 5.455 3.338 ( 1.150 4.301 0.000) 4.452 3.366 ( -0.300 3.044 0.000) 3.059 3.522 ( 1.552 3.471 0.000) 3.803 3.535 ( 1.024 4.137 0.000) 4.262 3.602 ( -2.883 3.873 0.000) 4.829 3.646 ( -2.972 1.725 0.000) 3.436 3.721 ( -0.286 -4.714 0.000) 4.723 3.739 ( -0.588 -0.978 0.000) 1.141 3.747 ( 0.280 -1.243 0.000) 1.274 3.749 ( -0.846 -1.042 0.000) 1.343 3.780 ( 0.861 -5.496 0.000) 5.563 3.809 ( 0.977 -3.968 0.000) 4.086 3.814 ( 0.233 -2.631 0.000) 2.641 3.838 ( -0.557 -6.147 0.000) 6.172 3.877 ( 0.721 1.515 0.000) 1.678 3.898 ( -0.916 2.020 0.000) 2.218 3.911 ( 1.291 0.952 0.000) 1.605 3.957 ( 0.011 1.982 0.000) 1.982 4.047 ( 2.020 2.505 0.000) 3.218 4.130 ( -1.484 4.371 0.000) 4.616 4.146 ( -0.258 4.799 0.000) 4.806 4.151 ( 0.299 4.096 0.000) 4.107 4.207 ( 2.418 3.195 0.000) 4.007 4.217 ( 5.135 0.041 0.000) 5.135 4.261 ( 1.468 0.789 0.000) 1.667 4.279 ( 2.713 0.145 0.000) 2.717 4.282 ( -1.812 3.565 0.000) 3.999 4.322 ( -0.086 3.818 0.000) 3.819 4.332 ( 3.211 -0.354 0.000) 3.230 4.355 ( 3.276 -0.995 0.000) 3.424 4.376 ( -3.130 3.129 0.000) 4.425 4.435 ( -2.943 2.551 0.000) 3.895 4.436 ( 1.989 1.916 0.000) 2.762 4.451 ( -1.880 3.422 0.000) 3.905 4.499 ( -2.709 0.367 0.000) 2.734 4.506 ( -0.094 0.818 0.000) 0.824 4.541 ( -2.768 5.214 0.000) 5.903 4.627 ( -3.756 0.165 0.000) 3.760 4.632 ( -1.461 1.824 0.000) 2.337 4.637 ( 0.932 0.622 0.000) 1.120 4.648 ( -3.676 -3.733 0.000) 5.239 4.670 ( -3.012 1.209 0.000) 3.245 4.696 ( 0.834 2.960 0.000) 3.075 4.717 ( 1.505 1.039 0.000) 1.829 4.720 ( 2.312 0.987 0.000) 2.514 4.757 ( -1.099 1.964 0.000) 2.251 4.777 ( 0.430 1.773 0.000) 1.825 4.786 ( 2.956 1.123 0.000) 3.162 4.791 ( 1.191 2.457 0.000) 2.730 4.835 ( 1.314 -2.864 0.000) 3.151 4.845 ( 2.488 1.509 0.000) 2.910 4.859 ( 0.529 -2.122 0.000) 2.187 4.892 ( -2.941 -1.287 0.000) 3.210 4.916 ( -0.528 -1.067 0.000) 1.190 4.923 ( 0.359 0.199 0.000) 0.410 4.976 ( -1.702 1.137 0.000) 2.047 4.980 ( 1.338 -4.702 0.000) 4.889 4.991 ( -1.279 0.904 0.000) 1.566 5.121 ( 1.819 -1.018 0.000) 2.085 5.129 ( -0.011 0.771 0.000) 0.771 5.148 ( -0.560 -1.034 0.000) 1.176 5.170 ( -0.089 -0.519 0.000) 0.527 5.231 ( -0.151 -0.112 0.000) 0.188 5.248 ( -1.504 0.547 0.000) 1.600 5.269 ( -1.437 -1.388 0.000) 1.998 5.271 ( -0.800 0.808 0.000) 1.137 5.305 ( 0.425 -0.348 0.000) 0.549 5.325 ( 0.415 -0.041 0.000) 0.417 5.359 ( 1.157 -1.584 0.000) 1.961 5.389 ( -1.549 -0.423 0.000) 1.606 5.418 ( 0.018 0.134 0.000) 0.135 5.442 ( -0.682 -2.444 0.000) 2.537 5.449 ( 0.392 -2.447 0.000) 2.478 5.481 ( -0.693 -0.642 0.000) 0.945 5.491 ( 0.133 -1.053 0.000) 1.061 5.493 ( -0.074 -1.123 0.000) 1.126 5.532 ( 2.281 -3.535 0.000) 4.207 5.614 ( -1.479 -4.396 0.000) 4.638 5.791 ( 4.494 0.313 0.000) 4.505 5.814 ( 3.385 -1.157 0.000) 3.577 5.939 ( -2.886 1.798 0.000) 3.400 5.984 ( -3.075 -0.842 0.000) 3.188 6.047 ( 0.949 -0.119 0.000) 0.957 6.069 ( 1.567 -1.178 0.000) 1.960 6.073 ( 0.348 2.773 0.000) 2.795 6.097 ( 1.602 2.647 0.000) 3.094 6.190 ( 1.238 -1.254 0.000) 1.762 6.238 ( 1.151 -2.227 0.000) 2.507 6.306 ( -3.100 1.565 0.000) 3.472 6.352 ( -3.120 -0.495 0.000) 3.159 ======================= Grid point 27 (18/42) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.147 ( -1.376 3.539 0.000) 3.797 1.147 ( 1.376 3.539 0.000) 3.797 1.242 ( -0.395 0.334 0.000) 0.517 1.242 ( 0.395 0.334 0.000) 0.517 1.330 ( -1.568 6.503 0.000) 6.689 1.330 ( 1.568 6.503 0.000) 6.689 1.400 ( -0.816 4.264 0.000) 4.342 1.400 ( 0.816 4.264 0.000) 4.342 1.444 ( -3.624 3.150 0.000) 4.802 1.444 ( 3.624 3.150 0.000) 4.802 1.505 ( -1.825 1.441 0.000) 2.325 1.505 ( 1.825 1.441 0.000) 2.325 1.553 ( -0.964 -0.621 0.000) 1.147 1.553 ( 0.964 -0.621 0.000) 1.147 1.563 ( -2.299 3.251 0.000) 3.982 1.563 ( 2.299 3.251 0.000) 3.982 1.662 ( -0.906 -0.238 0.000) 0.937 1.662 ( 0.906 -0.238 0.000) 0.937 1.712 ( -3.867 -3.115 0.000) 4.966 1.712 ( 3.867 -3.115 0.000) 4.966 1.739 ( -4.408 1.983 0.000) 4.833 1.739 ( 4.408 1.983 0.000) 4.833 1.783 ( -3.062 0.084 0.000) 3.063 1.783 ( 3.062 0.084 0.000) 3.064 1.866 ( -1.280 3.935 0.000) 4.138 1.866 ( 1.280 3.935 0.000) 4.138 1.930 ( -2.064 1.685 0.000) 2.664 1.930 ( 2.064 1.685 0.000) 2.664 2.005 ( -0.201 -0.959 0.000) 0.980 2.005 ( 0.201 -0.959 0.000) 0.980 2.065 ( -1.922 -0.972 0.000) 2.154 2.065 ( 1.922 -0.972 0.000) 2.154 2.165 ( -0.181 1.351 0.000) 1.363 2.165 ( 0.181 1.351 0.000) 1.363 2.200 ( -0.523 -0.170 0.000) 0.550 2.200 ( 0.523 -0.170 0.000) 0.550 2.247 ( -0.890 3.068 0.000) 3.195 2.247 ( 0.890 3.068 0.000) 3.195 2.331 ( -0.541 -0.555 0.000) 0.775 2.331 ( 0.541 -0.555 0.000) 0.775 2.582 ( -0.046 2.811 0.000) 2.811 2.582 ( 0.046 2.811 0.000) 2.811 2.637 ( -1.379 1.237 0.000) 1.852 2.637 ( 1.379 1.237 0.000) 1.852 2.691 ( -2.169 2.540 0.000) 3.340 2.691 ( 2.169 2.540 0.000) 3.340 2.741 ( -0.155 -0.976 0.000) 0.988 2.741 ( 0.155 -0.976 0.000) 0.988 3.005 ( -0.074 3.488 0.000) 3.489 3.005 ( 0.074 3.488 0.000) 3.489 3.085 ( -0.496 -0.299 0.000) 0.579 3.085 ( 0.496 -0.299 0.000) 0.579 3.278 ( -1.865 7.037 0.000) 7.280 3.278 ( 1.865 7.037 0.000) 7.280 3.356 ( -0.816 3.424 0.000) 3.520 3.356 ( 0.816 3.424 0.000) 3.520 3.556 ( -2.151 4.251 0.000) 4.764 3.556 ( 2.151 4.251 0.000) 4.764 3.577 ( -3.735 2.715 0.000) 4.618 3.577 ( 3.735 2.715 0.000) 4.618 3.720 ( -0.459 -3.307 0.000) 3.339 3.720 ( 0.459 -3.307 0.000) 3.339 3.753 ( -0.057 -0.857 0.000) 0.859 3.753 ( 0.057 -0.857 0.000) 0.859 3.800 ( -1.304 -5.172 0.000) 5.334 3.800 ( 1.304 -5.172 0.000) 5.334 3.826 ( -0.839 -4.496 0.000) 4.573 3.826 ( 0.839 -4.496 0.000) 4.573 3.888 ( -0.396 2.936 0.000) 2.962 3.888 ( 0.396 2.936 0.000) 2.962 3.941 ( -1.620 1.657 0.000) 2.317 3.941 ( 1.620 1.657 0.000) 2.317 4.091 ( -2.619 4.745 0.000) 5.420 4.091 ( 2.619 4.745 0.000) 5.420 4.148 ( -0.402 5.597 0.000) 5.611 4.148 ( 0.402 5.597 0.000) 5.611 4.245 ( -2.244 2.769 0.000) 3.564 4.245 ( 2.244 2.769 0.000) 3.564 4.300 ( -2.497 2.477 0.000) 3.517 4.300 ( 2.497 2.477 0.000) 3.517 4.309 ( -4.271 1.892 0.000) 4.671 4.309 ( 4.271 1.892 0.000) 4.671 4.351 ( -4.163 2.490 0.000) 4.851 4.351 ( 4.163 2.490 0.000) 4.851 4.410 ( -4.497 -1.502 0.000) 4.741 4.410 ( 4.497 -1.502 0.000) 4.741 4.436 ( -5.640 -1.389 0.000) 5.809 4.436 ( 5.640 -1.389 0.000) 5.809 4.480 ( -2.003 2.135 0.000) 2.928 4.480 ( 2.003 2.135 0.000) 2.928 4.532 ( -4.356 -1.801 0.000) 4.714 4.532 ( 4.356 -1.801 0.000) 4.714 4.614 ( -2.137 3.050 0.000) 3.724 4.614 ( 2.137 3.050 0.000) 3.724 4.649 ( -0.086 0.766 0.000) 0.771 4.649 ( 0.086 0.766 0.000) 0.771 4.725 ( -2.047 2.318 0.000) 3.092 4.725 ( 2.047 2.318 0.000) 3.092 4.741 ( -0.471 -0.145 0.000) 0.493 4.741 ( 0.471 -0.145 0.000) 0.493 4.798 ( -1.134 2.046 0.000) 2.339 4.798 ( 1.134 2.046 0.000) 2.339 4.827 ( -3.444 1.816 0.000) 3.894 4.827 ( 3.444 1.816 0.000) 3.894 4.866 ( -0.231 -0.976 0.000) 1.003 4.866 ( 0.231 -0.976 0.000) 1.003 4.893 ( -3.370 -0.163 0.000) 3.374 4.893 ( 3.370 -0.163 0.000) 3.374 4.931 ( -2.361 0.631 0.000) 2.444 4.931 ( 2.361 0.631 0.000) 2.444 4.988 ( -0.354 -5.442 0.000) 5.454 4.988 ( 0.354 -5.442 0.000) 5.454 5.135 ( -0.672 0.813 0.000) 1.055 5.135 ( 0.672 0.813 0.000) 1.055 5.157 ( -1.568 -0.977 0.000) 1.847 5.157 ( 1.568 -0.977 0.000) 1.847 5.230 ( -0.299 0.626 0.000) 0.694 5.230 ( 0.299 0.626 0.000) 0.694 5.260 ( -0.285 0.043 0.000) 0.288 5.260 ( 0.285 0.043 0.000) 0.288 5.317 ( -0.868 0.563 0.000) 1.034 5.317 ( 0.868 0.563 0.000) 1.034 5.373 ( -0.491 -0.649 0.000) 0.814 5.373 ( 0.491 -0.649 0.000) 0.814 5.424 ( -0.788 -1.373 0.000) 1.583 5.424 ( 0.788 -1.373 0.000) 1.583 5.466 ( -0.974 -2.064 0.000) 2.282 5.466 ( 0.974 -2.064 0.000) 2.282 5.492 ( -0.017 -0.703 0.000) 0.703 5.492 ( 0.017 -0.703 0.000) 0.703 5.578 ( -2.517 -3.982 0.000) 4.711 5.578 ( 2.517 -3.982 0.000) 4.711 5.871 ( -4.345 0.957 0.000) 4.449 5.871 ( 4.345 0.957 0.000) 4.449 5.902 ( -5.512 -1.172 0.000) 5.635 5.902 ( 5.512 -1.172 0.000) 5.635 6.067 ( -0.974 1.128 0.000) 1.490 6.067 ( 0.974 1.128 0.000) 1.490 6.101 ( -1.341 -0.626 0.000) 1.480 6.101 ( 1.341 -0.626 0.000) 1.480 6.238 ( -3.917 1.197 0.000) 4.096 6.238 ( 3.917 1.197 0.000) 4.096 6.285 ( -3.797 -0.736 0.000) 3.868 6.285 ( 3.797 -0.736 0.000) 3.868 ======================= Grid point 30 (19/42) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.252 ( 0.000 -0.486 0.000) 0.486 1.252 ( 0.000 0.486 0.000) 0.486 1.282 ( 0.000 -2.736 0.000) 2.736 1.282 ( 0.000 2.736 0.000) 2.736 1.353 ( 0.000 -3.075 0.000) 3.075 1.353 ( 0.000 3.075 0.000) 3.075 1.391 ( 0.000 -3.319 0.000) 3.319 1.391 ( 0.000 3.319 0.000) 3.319 1.433 ( 0.000 -1.538 0.000) 1.538 1.433 ( 0.000 1.538 0.000) 1.538 1.449 ( 0.000 -2.137 0.000) 2.137 1.449 ( 0.000 2.137 0.000) 2.137 1.539 ( 0.000 -2.512 0.000) 2.512 1.539 ( 0.000 2.512 0.000) 2.512 1.573 ( 0.000 -3.382 0.000) 3.382 1.573 ( 0.000 3.382 0.000) 3.382 1.685 ( 0.000 -5.150 0.000) 5.150 1.685 ( 0.000 5.150 0.000) 5.150 1.768 ( 0.000 -3.717 0.000) 3.717 1.768 ( 0.000 3.717 0.000) 3.717 1.771 ( 0.000 -1.396 0.000) 1.396 1.771 ( 0.000 1.396 0.000) 1.396 1.866 ( 0.000 -0.007 0.000) 0.007 1.866 ( 0.000 0.007 0.000) 0.007 1.872 ( 0.000 -3.999 0.000) 3.999 1.872 ( 0.000 3.999 0.000) 3.999 1.990 ( 0.000 -5.576 0.000) 5.576 1.990 ( 0.000 5.576 0.000) 5.576 1.999 ( 0.000 -5.200 0.000) 5.200 1.999 ( 0.000 5.200 0.000) 5.200 2.020 ( 0.000 -0.331 0.000) 0.331 2.020 ( 0.000 0.331 0.000) 0.331 2.190 ( 0.000 -0.519 0.000) 0.519 2.190 ( 0.000 0.519 0.000) 0.519 2.252 ( 0.000 -0.764 0.000) 0.764 2.252 ( 0.000 0.764 0.000) 0.764 2.276 ( 0.000 -5.120 0.000) 5.120 2.276 ( 0.000 5.120 0.000) 5.120 2.359 ( 0.000 -1.176 0.000) 1.176 2.359 ( 0.000 1.176 0.000) 1.176 2.593 ( 0.000 -0.490 0.000) 0.490 2.593 ( 0.000 0.490 0.000) 0.490 2.594 ( 0.000 -2.969 0.000) 2.969 2.594 ( 0.000 2.969 0.000) 2.969 2.665 ( 0.000 -3.161 0.000) 3.161 2.665 ( 0.000 3.161 0.000) 3.161 2.792 ( 0.000 -0.301 0.000) 0.301 2.792 ( 0.000 0.301 0.000) 0.301 3.020 ( 0.000 -2.338 0.000) 2.338 3.020 ( 0.000 2.338 0.000) 2.338 3.045 ( 0.000 -1.887 0.000) 1.887 3.045 ( 0.000 1.887 0.000) 1.887 3.367 ( 0.000 -0.239 0.000) 0.239 3.367 ( 0.000 0.239 0.000) 0.239 3.374 ( 0.000 -2.543 0.000) 2.543 3.374 ( 0.000 2.543 0.000) 2.543 3.585 ( 0.000 -2.660 0.000) 2.660 3.585 ( 0.000 2.660 0.000) 2.660 3.659 ( 0.000 -3.362 0.000) 3.362 3.659 ( 0.000 3.362 0.000) 3.362 3.696 ( 0.000 -1.553 0.000) 1.553 3.696 ( 0.000 1.553 0.000) 1.553 3.725 ( 0.000 -0.301 0.000) 0.301 3.725 ( 0.000 0.301 0.000) 0.301 3.738 ( 0.000 -1.356 0.000) 1.356 3.738 ( 0.000 1.356 0.000) 1.356 3.774 ( 0.000 -2.282 0.000) 2.282 3.774 ( 0.000 2.282 0.000) 2.282 3.894 ( 0.000 -0.877 0.000) 0.877 3.894 ( 0.000 0.877 0.000) 0.877 3.940 ( 0.000 -1.846 0.000) 1.846 3.940 ( 0.000 1.846 0.000) 1.846 4.093 ( 0.000 -3.992 0.000) 3.992 4.093 ( 0.000 3.992 0.000) 3.992 4.187 ( 0.000 -0.207 0.000) 0.207 4.187 ( 0.000 0.207 0.000) 0.207 4.199 ( 0.000 -0.578 0.000) 0.578 4.199 ( 0.000 0.578 0.000) 0.578 4.270 ( 0.000 -1.026 0.000) 1.026 4.270 ( 0.000 1.026 0.000) 1.026 4.307 ( 0.000 -0.399 0.000) 0.399 4.307 ( 0.000 0.399 0.000) 0.399 4.361 ( 0.000 -0.866 0.000) 0.866 4.361 ( 0.000 0.866 0.000) 0.866 4.454 ( 0.000 -2.007 0.000) 2.007 4.454 ( 0.000 2.007 0.000) 2.007 4.495 ( 0.000 -3.166 0.000) 3.166 4.495 ( 0.000 3.166 0.000) 3.166 4.553 ( 0.000 -1.357 0.000) 1.357 4.553 ( 0.000 1.357 0.000) 1.357 4.630 ( 0.000 -1.264 0.000) 1.264 4.630 ( 0.000 1.264 0.000) 1.264 4.642 ( 0.000 -1.591 0.000) 1.591 4.642 ( 0.000 1.591 0.000) 1.591 4.695 ( 0.000 -0.906 0.000) 0.906 4.695 ( 0.000 0.906 0.000) 0.906 4.706 ( 0.000 -1.172 0.000) 1.172 4.706 ( 0.000 1.172 0.000) 1.172 4.746 ( 0.000 -0.388 0.000) 0.388 4.746 ( 0.000 0.388 0.000) 0.388 4.804 ( 0.000 -2.374 0.000) 2.374 4.804 ( 0.000 2.374 0.000) 2.374 4.813 ( 0.000 -1.456 0.000) 1.456 4.813 ( 0.000 1.456 0.000) 1.456 4.837 ( 0.000 -4.115 0.000) 4.115 4.837 ( 0.000 4.115 0.000) 4.115 4.843 ( 0.000 -4.253 0.000) 4.253 4.843 ( 0.000 4.253 0.000) 4.253 4.938 ( 0.000 -2.938 0.000) 2.938 4.938 ( 0.000 2.938 0.000) 2.938 5.053 ( 0.000 -1.205 0.000) 1.205 5.053 ( 0.000 1.205 0.000) 1.205 5.116 ( 0.000 -1.090 0.000) 1.090 5.116 ( 0.000 1.090 0.000) 1.090 5.153 ( 0.000 -1.563 0.000) 1.563 5.153 ( 0.000 1.563 0.000) 1.563 5.243 ( 0.000 -1.862 0.000) 1.862 5.243 ( 0.000 1.862 0.000) 1.862 5.278 ( 0.000 -0.907 0.000) 0.907 5.278 ( 0.000 0.907 0.000) 0.907 5.302 ( 0.000 -1.503 0.000) 1.503 5.302 ( 0.000 1.503 0.000) 1.503 5.345 ( 0.000 -3.361 0.000) 3.361 5.345 ( 0.000 3.361 0.000) 3.361 5.427 ( 0.000 -1.087 0.000) 1.087 5.427 ( 0.000 1.087 0.000) 1.087 5.448 ( 0.000 -2.020 0.000) 2.020 5.448 ( 0.000 2.020 0.000) 2.020 5.468 ( 0.000 -0.236 0.000) 0.236 5.468 ( 0.000 0.236 0.000) 0.236 5.535 ( 0.000 -3.996 0.000) 3.996 5.535 ( 0.000 3.996 0.000) 3.996 5.762 ( 0.000 -1.009 0.000) 1.009 5.762 ( 0.000 1.009 0.000) 1.009 5.999 ( 0.000 -0.872 0.000) 0.872 5.999 ( 0.000 0.872 0.000) 0.872 6.034 ( 0.000 -0.686 0.000) 0.686 6.034 ( 0.000 0.686 0.000) 0.686 6.125 ( 0.000 -2.247 0.000) 2.247 6.125 ( 0.000 2.247 0.000) 2.247 6.165 ( 0.000 -3.210 0.000) 3.210 6.165 ( 0.000 3.210 0.000) 3.210 6.363 ( 0.000 -1.230 0.000) 1.230 6.363 ( 0.000 1.230 0.000) 1.230 ======================= Grid point 32 (20/42) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( -2.168 -3.113 0.000) 3.793 1.222 ( -2.168 3.113 0.000) 3.793 1.252 ( -2.929 -1.982 0.000) 3.537 1.252 ( -2.929 1.982 0.000) 3.537 1.374 ( 2.458 -2.256 0.000) 3.336 1.374 ( 2.458 2.256 0.000) 3.336 1.424 ( 3.207 -1.425 0.000) 3.510 1.424 ( 3.207 1.425 0.000) 3.510 1.467 ( 2.175 -1.100 0.000) 2.437 1.467 ( 2.175 1.100 0.000) 2.437 1.476 ( 2.616 -2.001 0.000) 3.293 1.476 ( 2.616 2.001 0.000) 3.293 1.531 ( -0.194 -3.281 0.000) 3.286 1.531 ( -0.194 3.281 0.000) 3.286 1.584 ( 1.068 -2.951 0.000) 3.138 1.584 ( 1.068 2.951 0.000) 3.138 1.668 ( -2.612 -4.488 0.000) 5.192 1.668 ( -2.612 4.488 0.000) 5.192 1.737 ( -3.518 -1.757 0.000) 3.932 1.737 ( -3.518 1.757 0.000) 3.932 1.745 ( -0.501 -3.140 0.000) 3.180 1.745 ( -0.501 3.140 0.000) 3.180 1.827 ( -3.867 -1.439 0.000) 4.126 1.827 ( -3.867 1.439 0.000) 4.126 1.914 ( 2.976 -2.949 0.000) 4.189 1.914 ( 2.976 2.949 0.000) 4.189 1.976 ( -1.403 -3.156 0.000) 3.454 1.976 ( -1.403 3.156 0.000) 3.454 1.982 ( 0.023 -2.681 0.000) 2.681 1.982 ( 0.023 2.681 0.000) 2.681 2.031 ( 0.102 -3.375 0.000) 3.376 2.031 ( 0.102 3.375 0.000) 3.376 2.187 ( -0.275 -1.239 0.000) 1.269 2.187 ( -0.275 1.239 0.000) 1.269 2.217 ( -2.228 -1.581 0.000) 2.733 2.217 ( -2.228 1.581 0.000) 2.733 2.296 ( 0.792 -3.025 0.000) 3.127 2.296 ( 0.792 3.025 0.000) 3.127 2.326 ( -2.511 -1.210 0.000) 2.788 2.326 ( -2.511 1.210 0.000) 2.788 2.613 ( 1.624 -2.575 0.000) 3.044 2.613 ( 1.624 2.575 0.000) 3.044 2.613 ( 1.647 -1.254 0.000) 2.070 2.613 ( 1.647 1.254 0.000) 2.070 2.684 ( 1.839 -2.273 0.000) 2.924 2.684 ( 1.839 2.273 0.000) 2.924 2.770 ( -2.273 -0.516 0.000) 2.331 2.770 ( -2.273 0.516 0.000) 2.331 3.038 ( 1.695 -2.174 0.000) 2.756 3.038 ( 1.695 2.174 0.000) 2.756 3.053 ( 0.769 -2.085 0.000) 2.222 3.053 ( 0.769 2.085 0.000) 2.222 3.369 ( 0.135 -0.912 0.000) 0.922 3.369 ( 0.135 0.912 0.000) 0.922 3.370 ( -0.294 -2.605 0.000) 2.621 3.370 ( -0.294 2.605 0.000) 2.621 3.590 ( 0.732 -2.000 0.000) 2.130 3.590 ( 0.732 2.000 0.000) 2.130 3.663 ( -2.754 -1.627 0.000) 3.199 3.663 ( -2.754 1.627 0.000) 3.199 3.669 ( 1.095 -3.195 0.000) 3.377 3.669 ( 1.095 3.195 0.000) 3.377 3.723 ( -0.816 -2.370 0.000) 2.507 3.723 ( -0.816 2.370 0.000) 2.507 3.743 ( 0.555 -1.490 0.000) 1.590 3.743 ( 0.555 1.490 0.000) 1.590 3.766 ( -0.665 -0.996 0.000) 1.198 3.766 ( -0.665 0.996 0.000) 1.198 3.910 ( 1.501 -1.048 0.000) 1.831 3.910 ( 1.501 1.048 0.000) 1.831 3.943 ( 0.159 -1.977 0.000) 1.984 3.943 ( 0.159 1.977 0.000) 1.984 4.141 ( 4.309 -4.819 0.000) 6.464 4.141 ( 4.309 4.819 0.000) 6.464 4.187 ( 0.063 -0.680 0.000) 0.682 4.187 ( 0.063 0.680 0.000) 0.682 4.232 ( 3.113 -1.023 0.000) 3.277 4.232 ( 3.113 1.023 0.000) 3.277 4.286 ( 2.069 -1.056 0.000) 2.323 4.286 ( 2.069 1.056 0.000) 2.323 4.321 ( 2.052 -1.579 0.000) 2.589 4.321 ( 2.052 1.579 0.000) 2.589 4.343 ( -1.875 -1.838 0.000) 2.626 4.343 ( -1.875 1.838 0.000) 2.626 4.444 ( -1.676 -2.065 0.000) 2.659 4.444 ( -1.676 2.065 0.000) 2.659 4.493 ( -5.749 -0.973 0.000) 5.831 4.493 ( -5.749 0.973 0.000) 5.831 4.495 ( 0.120 -2.226 0.000) 2.229 4.495 ( 0.120 2.226 0.000) 2.229 4.578 ( -5.252 -1.432 0.000) 5.443 4.578 ( -5.252 1.432 0.000) 5.443 4.654 ( 1.032 -1.105 0.000) 1.512 4.654 ( 1.032 1.105 0.000) 1.512 4.675 ( -0.544 -0.189 0.000) 0.576 4.675 ( -0.544 0.189 0.000) 0.576 4.723 ( 1.094 -2.553 0.000) 2.777 4.723 ( 1.094 2.553 0.000) 2.777 4.740 ( -0.404 -0.925 0.000) 1.009 4.740 ( -0.404 0.925 0.000) 1.009 4.809 ( 0.224 -1.810 0.000) 1.824 4.809 ( 0.224 1.810 0.000) 1.824 4.826 ( 1.363 -1.290 0.000) 1.877 4.826 ( 1.363 1.290 0.000) 1.877 4.859 ( 2.185 -4.166 0.000) 4.704 4.859 ( 2.185 4.166 0.000) 4.704 4.868 ( 1.890 -4.100 0.000) 4.515 4.868 ( 1.890 4.100 0.000) 4.515 4.927 ( -1.181 -2.584 0.000) 2.841 4.927 ( -1.181 2.584 0.000) 2.841 5.013 ( -4.031 -1.204 0.000) 4.207 5.013 ( -4.031 1.204 0.000) 4.207 5.129 ( 1.189 -1.056 0.000) 1.591 5.129 ( 1.189 1.056 0.000) 1.591 5.152 ( -0.117 -1.255 0.000) 1.261 5.152 ( -0.117 1.255 0.000) 1.261 5.241 ( 0.022 -1.159 0.000) 1.160 5.241 ( 0.022 1.159 0.000) 1.160 5.265 ( -1.124 -1.080 0.000) 1.558 5.265 ( -1.124 1.080 0.000) 1.558 5.321 ( 1.525 -1.825 0.000) 2.378 5.321 ( 1.525 1.825 0.000) 2.378 5.350 ( 0.145 -2.434 0.000) 2.438 5.350 ( 0.145 2.434 0.000) 2.438 5.420 ( -0.296 -0.373 0.000) 0.476 5.420 ( -0.296 0.373 0.000) 0.476 5.440 ( -0.784 -1.968 0.000) 2.118 5.440 ( -0.784 1.968 0.000) 2.118 5.484 ( 1.286 -0.935 0.000) 1.590 5.484 ( 1.286 0.935 0.000) 1.590 5.527 ( -0.879 -3.645 0.000) 3.750 5.527 ( -0.879 3.645 0.000) 3.750 5.799 ( 3.897 -0.548 0.000) 3.935 5.799 ( 3.897 0.548 0.000) 3.935 5.966 ( -3.431 -0.997 0.000) 3.573 5.966 ( -3.431 0.997 0.000) 3.573 6.051 ( 1.673 -0.590 0.000) 1.774 6.051 ( 1.673 0.590 0.000) 1.774 6.117 ( -1.150 -1.229 0.000) 1.683 6.117 ( -1.150 1.229 0.000) 1.683 6.192 ( 3.092 -1.908 0.000) 3.634 6.192 ( 3.092 1.908 0.000) 3.634 6.334 ( -3.058 -1.221 0.000) 3.293 6.334 ( -3.058 1.221 0.000) 3.293 ======================= Grid point 34 (21/42) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( -1.093 -2.732 0.000) 2.943 1.209 ( 1.093 -2.732 0.000) 2.943 1.209 ( -1.093 2.732 0.000) 2.943 1.209 ( 1.093 2.732 0.000) 2.943 1.428 ( -2.783 -2.311 0.000) 3.618 1.428 ( 2.783 -2.311 0.000) 3.618 1.428 ( -2.783 2.311 0.000) 3.618 1.428 ( 2.783 2.311 0.000) 3.618 1.505 ( -0.797 -2.682 0.000) 2.797 1.505 ( 0.797 -2.682 0.000) 2.797 1.505 ( -0.797 2.682 0.000) 2.797 1.505 ( 0.797 2.682 0.000) 2.797 1.563 ( -3.591 -3.302 0.000) 4.878 1.563 ( 3.591 -3.302 0.000) 4.878 1.563 ( -3.591 3.302 0.000) 4.878 1.563 ( 3.591 3.302 0.000) 4.878 1.662 ( -3.653 -1.852 0.000) 4.096 1.662 ( 3.653 -1.852 0.000) 4.096 1.662 ( -3.653 1.852 0.000) 4.096 1.662 ( 3.653 1.852 0.000) 4.096 1.764 ( -2.465 -1.237 0.000) 2.758 1.764 ( 2.465 -1.237 0.000) 2.758 1.764 ( -2.465 1.237 0.000) 2.758 1.764 ( 2.465 1.237 0.000) 2.758 1.950 ( -1.501 -3.895 0.000) 4.174 1.950 ( 1.501 -3.895 0.000) 4.174 1.950 ( -1.500 3.895 0.000) 4.174 1.950 ( 1.501 3.895 0.000) 4.174 2.011 ( -2.231 -4.297 0.000) 4.841 2.011 ( 2.231 -4.297 0.000) 4.841 2.011 ( -2.231 4.297 0.000) 4.841 2.011 ( 2.231 4.297 0.000) 4.841 2.188 ( -0.792 -0.970 0.000) 1.252 2.188 ( 0.792 -0.970 0.000) 1.252 2.188 ( -0.792 0.970 0.000) 1.252 2.188 ( 0.792 0.970 0.000) 1.252 2.302 ( -0.290 -2.333 0.000) 2.351 2.302 ( 0.290 -2.333 0.000) 2.351 2.302 ( -0.290 2.333 0.000) 2.351 2.302 ( 0.290 2.333 0.000) 2.351 2.631 ( -0.014 -1.824 0.000) 1.824 2.631 ( 0.014 -1.824 0.000) 1.824 2.631 ( -0.014 1.824 0.000) 1.824 2.631 ( 0.014 1.824 0.000) 1.824 2.723 ( -2.529 -1.013 0.000) 2.724 2.723 ( -2.529 1.013 0.000) 2.724 2.723 ( 2.529 -1.013 0.000) 2.724 2.723 ( 2.529 1.013 0.000) 2.724 3.060 ( -0.363 -2.150 0.000) 2.180 3.060 ( 0.363 -2.150 0.000) 2.180 3.060 ( -0.363 2.150 0.000) 2.180 3.060 ( 0.363 2.150 0.000) 2.180 3.369 ( -0.115 -2.041 0.000) 2.044 3.369 ( 0.115 -2.041 0.000) 2.044 3.369 ( -0.115 2.041 0.000) 2.044 3.369 ( 0.115 2.041 0.000) 2.044 3.616 ( -2.158 -0.774 0.000) 2.293 3.616 ( -2.158 0.774 0.000) 2.293 3.616 ( 2.158 -0.774 0.000) 2.293 3.616 ( 2.158 0.774 0.000) 2.293 3.696 ( -1.799 -2.997 0.000) 3.496 3.696 ( 1.799 -2.997 0.000) 3.496 3.696 ( -1.799 2.997 0.000) 3.496 3.696 ( 1.799 2.997 0.000) 3.496 3.755 ( -0.618 -1.557 0.000) 1.675 3.755 ( 0.618 -1.557 0.000) 1.675 3.755 ( -0.618 1.557 0.000) 1.675 3.755 ( 0.618 1.557 0.000) 1.675 3.936 ( -1.079 -1.572 0.000) 1.906 3.936 ( 1.079 -1.572 0.000) 1.906 3.936 ( -1.079 1.572 0.000) 1.906 3.936 ( 1.079 1.572 0.000) 1.906 4.188 ( -0.484 -2.447 0.000) 2.494 4.188 ( 0.484 -2.447 0.000) 2.494 4.188 ( -0.484 2.447 0.000) 2.494 4.188 ( 0.484 2.447 0.000) 2.494 4.294 ( -3.567 -2.351 0.000) 4.272 4.294 ( 3.567 -2.351 0.000) 4.272 4.294 ( -3.567 2.351 0.000) 4.272 4.294 ( 3.567 2.351 0.000) 4.272 4.365 ( -6.374 -1.120 0.000) 6.471 4.365 ( -6.374 1.120 0.000) 6.471 4.365 ( 6.374 -1.120 0.000) 6.471 4.365 ( 6.374 1.120 0.000) 6.471 4.388 ( -5.075 -2.200 0.000) 5.531 4.388 ( -5.075 2.200 0.000) 5.531 4.388 ( 5.075 -2.200 0.000) 5.531 4.388 ( 5.075 2.200 0.000) 5.531 4.509 ( -1.836 -0.510 0.000) 1.906 4.509 ( -1.836 0.510 0.000) 1.906 4.509 ( 1.836 -0.510 0.000) 1.906 4.509 ( 1.836 0.510 0.000) 1.906 4.669 ( -0.472 -0.558 0.000) 0.731 4.669 ( 0.472 -0.558 0.000) 0.731 4.669 ( -0.472 0.558 0.000) 0.731 4.669 ( 0.472 0.558 0.000) 0.731 4.735 ( -0.308 -1.074 0.000) 1.117 4.735 ( 0.308 -1.074 0.000) 1.117 4.735 ( -0.308 1.074 0.000) 1.117 4.735 ( 0.308 1.074 0.000) 1.117 4.824 ( -1.067 -1.090 0.000) 1.526 4.824 ( 1.067 -1.090 0.000) 1.526 4.824 ( -1.067 1.090 0.000) 1.526 4.824 ( 1.067 1.090 0.000) 1.526 4.898 ( -1.185 -3.210 0.000) 3.421 4.898 ( 1.185 -3.210 0.000) 3.421 4.898 ( -1.185 3.210 0.000) 3.421 4.898 ( 1.185 3.210 0.000) 3.421 4.929 ( -4.461 -2.121 0.000) 4.940 4.929 ( -4.461 2.121 0.000) 4.940 4.929 ( 4.461 -2.121 0.000) 4.940 4.929 ( 4.461 2.121 0.000) 4.940 5.146 ( -0.626 -0.396 0.000) 0.740 5.146 ( 0.626 -0.396 0.000) 0.740 5.146 ( -0.626 0.396 0.000) 0.740 5.146 ( 0.626 0.396 0.000) 0.740 5.248 ( -0.717 -1.028 0.000) 1.253 5.248 ( 0.717 -1.028 0.000) 1.253 5.248 ( -0.717 1.028 0.000) 1.253 5.248 ( 0.717 1.028 0.000) 1.253 5.344 ( -0.842 -1.851 0.000) 2.034 5.344 ( 0.842 -1.851 0.000) 2.034 5.344 ( -0.842 1.851 0.000) 2.034 5.344 ( 0.842 1.851 0.000) 2.034 5.425 ( -0.753 -1.363 0.000) 1.557 5.425 ( 0.753 -1.363 0.000) 1.557 5.425 ( -0.753 1.363 0.000) 1.557 5.425 ( 0.753 1.363 0.000) 1.557 5.507 ( -1.221 -2.499 0.000) 2.781 5.507 ( 1.221 -2.499 0.000) 2.781 5.507 ( -1.221 2.499 0.000) 2.781 5.507 ( 1.221 2.499 0.000) 2.781 5.885 ( -5.177 -0.635 0.000) 5.216 5.885 ( -5.177 0.635 0.000) 5.216 5.885 ( 5.177 -0.635 0.000) 5.216 5.885 ( 5.177 0.635 0.000) 5.216 6.086 ( -2.054 -0.873 0.000) 2.232 6.086 ( -2.054 0.873 0.000) 2.232 6.086 ( 2.054 -0.873 0.000) 2.232 6.086 ( 2.054 0.873 0.000) 2.232 6.264 ( -4.412 -1.299 0.000) 4.599 6.264 ( -4.412 1.299 0.000) 4.599 6.264 ( 4.412 -1.299 0.000) 4.599 6.264 ( 4.412 1.299 0.000) 4.599 ======================= Grid point 65 (22/42) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 0.000 0.000 -17.576) 17.576 0.461 ( 0.000 0.000 17.576) 17.576 0.471 ( 0.000 0.000 -17.757) 17.757 0.471 ( 0.000 0.000 17.757) 17.757 0.767 ( 0.000 0.000 -26.292) 26.292 0.767 ( 0.000 0.000 26.292) 26.292 1.063 ( 0.000 0.000 -8.001) 8.001 1.063 ( 0.000 0.000 8.001) 8.001 1.102 ( 0.000 0.000 -6.973) 6.973 1.102 ( 0.000 0.000 6.973) 6.973 1.109 ( 0.000 0.000 -3.409) 3.409 1.109 ( 0.000 0.000 3.409) 3.409 1.205 ( 0.000 0.000 -1.975) 1.975 1.205 ( 0.000 0.000 1.975) 1.975 1.283 ( 0.000 0.000 -10.966) 10.966 1.283 ( 0.000 0.000 10.966) 10.966 1.355 ( 0.000 0.000 -0.387) 0.387 1.355 ( 0.000 0.000 0.387) 0.387 1.396 ( 0.000 0.000 -7.670) 7.670 1.396 ( 0.000 0.000 7.670) 7.670 1.406 ( 0.000 0.000 -2.076) 2.076 1.406 ( 0.000 0.000 2.076) 2.076 1.490 ( 0.000 0.000 -1.557) 1.557 1.490 ( 0.000 0.000 1.557) 1.557 1.560 ( 0.000 0.000 -4.293) 4.293 1.560 ( 0.000 0.000 4.293) 4.293 1.649 ( 0.000 0.000 -1.371) 1.371 1.649 ( 0.000 0.000 1.371) 1.371 1.741 ( 0.000 0.000 -1.827) 1.827 1.741 ( 0.000 0.000 1.827) 1.827 1.813 ( 0.000 0.000 -3.105) 3.105 1.813 ( 0.000 0.000 3.105) 3.105 2.027 ( 0.000 0.000 -2.310) 2.310 2.027 ( 0.000 0.000 2.310) 2.310 2.045 ( 0.000 0.000 -6.288) 6.288 2.045 ( 0.000 0.000 6.288) 6.288 2.069 ( 0.000 0.000 -3.037) 3.037 2.069 ( 0.000 0.000 3.037) 3.037 2.160 ( 0.000 0.000 -3.769) 3.769 2.160 ( 0.000 0.000 3.769) 3.769 2.186 ( 0.000 0.000 -2.887) 2.887 2.186 ( 0.000 0.000 2.887) 2.887 2.277 ( 0.000 0.000 -2.712) 2.712 2.277 ( 0.000 0.000 2.712) 2.712 2.320 ( 0.000 0.000 -2.844) 2.844 2.320 ( 0.000 0.000 2.844) 2.844 2.448 ( 0.000 0.000 -3.544) 3.544 2.448 ( 0.000 0.000 3.544) 3.544 2.623 ( 0.000 0.000 -1.589) 1.589 2.623 ( 0.000 0.000 1.589) 1.589 2.948 ( 0.000 0.000 -0.359) 0.359 2.948 ( 0.000 0.000 0.359) 0.359 2.987 ( 0.000 0.000 -1.249) 1.249 2.987 ( 0.000 0.000 1.249) 1.249 3.099 ( 0.000 0.000 -6.149) 6.149 3.099 ( 0.000 0.000 6.149) 6.149 3.272 ( 0.000 0.000 -0.288) 0.288 3.272 ( 0.000 0.000 0.288) 0.288 3.283 ( 0.000 0.000 -1.961) 1.961 3.283 ( 0.000 0.000 1.961) 1.961 3.339 ( 0.000 0.000 -4.063) 4.063 3.339 ( 0.000 0.000 4.063) 4.063 3.434 ( 0.000 0.000 -0.228) 0.228 3.434 ( 0.000 0.000 0.228) 0.228 3.621 ( 0.000 0.000 -0.759) 0.759 3.621 ( 0.000 0.000 0.759) 0.759 3.823 ( 0.000 0.000 -0.559) 0.559 3.823 ( 0.000 0.000 0.559) 0.559 3.872 ( 0.000 0.000 -1.244) 1.244 3.872 ( 0.000 0.000 1.244) 1.244 3.941 ( 0.000 0.000 -0.360) 0.360 3.941 ( 0.000 0.000 0.360) 0.360 4.056 ( 0.000 0.000 -1.090) 1.090 4.056 ( 0.000 0.000 1.090) 1.090 4.106 ( 0.000 0.000 -1.167) 1.167 4.106 ( 0.000 0.000 1.167) 1.167 4.133 ( 0.000 0.000 -1.405) 1.405 4.133 ( 0.000 0.000 1.405) 1.405 4.158 ( 0.000 0.000 -0.402) 0.402 4.158 ( 0.000 0.000 0.402) 0.402 4.184 ( 0.000 0.000 -2.164) 2.164 4.184 ( 0.000 0.000 2.164) 2.164 4.306 ( 0.000 0.000 -2.699) 2.699 4.306 ( 0.000 0.000 2.699) 2.699 4.386 ( 0.000 0.000 -0.131) 0.131 4.386 ( 0.000 0.000 0.131) 0.131 4.402 ( 0.000 0.000 -0.673) 0.673 4.402 ( 0.000 0.000 0.673) 0.673 4.458 ( 0.000 0.000 -3.951) 3.951 4.458 ( 0.000 0.000 3.951) 3.951 4.550 ( 0.000 0.000 -1.909) 1.909 4.550 ( 0.000 0.000 1.909) 1.909 4.556 ( 0.000 0.000 -3.781) 3.781 4.556 ( 0.000 0.000 3.781) 3.781 4.565 ( 0.000 0.000 -1.710) 1.710 4.565 ( 0.000 0.000 1.710) 1.710 4.645 ( 0.000 0.000 -2.882) 2.882 4.645 ( 0.000 0.000 2.882) 2.882 4.677 ( 0.000 0.000 -2.592) 2.592 4.677 ( 0.000 0.000 2.592) 2.592 4.767 ( 0.000 0.000 -0.720) 0.720 4.767 ( 0.000 0.000 0.720) 0.720 4.802 ( 0.000 0.000 -0.529) 0.529 4.802 ( 0.000 0.000 0.529) 0.529 4.846 ( 0.000 0.000 -0.784) 0.784 4.846 ( 0.000 0.000 0.784) 0.784 4.867 ( 0.000 0.000 -1.734) 1.734 4.867 ( 0.000 0.000 1.734) 1.734 4.927 ( 0.000 0.000 -2.532) 2.532 4.927 ( 0.000 0.000 2.532) 2.532 4.992 ( 0.000 0.000 -0.453) 0.453 4.992 ( 0.000 0.000 0.453) 0.453 5.029 ( 0.000 0.000 -0.533) 0.533 5.029 ( 0.000 0.000 0.533) 0.533 5.096 ( 0.000 0.000 -0.004) 0.004 5.096 ( 0.000 0.000 0.004) 0.004 5.207 ( 0.000 0.000 -8.655) 8.655 5.207 ( 0.000 0.000 8.655) 8.655 5.295 ( 0.000 0.000 -2.324) 2.324 5.295 ( 0.000 0.000 2.324) 2.324 5.422 ( 0.000 0.000 -0.911) 0.911 5.422 ( 0.000 0.000 0.911) 0.911 5.449 ( 0.000 0.000 -0.500) 0.500 5.449 ( 0.000 0.000 0.500) 0.500 5.476 ( 0.000 0.000 -1.435) 1.435 5.476 ( 0.000 0.000 1.435) 1.435 5.496 ( 0.000 0.000 -0.791) 0.791 5.496 ( 0.000 0.000 0.791) 0.791 5.675 ( 0.000 0.000 -4.563) 4.563 5.675 ( 0.000 0.000 4.563) 4.563 5.756 ( 0.000 0.000 -2.999) 2.999 5.756 ( 0.000 0.000 2.999) 2.999 5.850 ( 0.000 0.000 -3.455) 3.455 5.850 ( 0.000 0.000 3.455) 3.455 5.961 ( 0.000 0.000 -2.118) 2.118 5.961 ( 0.000 0.000 2.118) 2.118 6.106 ( 0.000 0.000 -4.784) 4.784 6.106 ( 0.000 0.000 4.784) 4.784 6.332 ( 0.000 0.000 -2.932) 2.932 6.332 ( 0.000 0.000 2.932) 2.932 6.429 ( 0.000 0.000 -3.168) 3.168 6.429 ( 0.000 0.000 3.168) 3.168 6.532 ( 0.000 0.000 -4.179) 4.179 6.532 ( 0.000 0.000 4.179) 4.179 ======================= Grid point 67 (23/42) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.528 ( 7.412 0.000 -13.753) 15.623 0.528 ( 7.412 0.000 13.753) 15.623 0.543 ( 8.118 0.000 -14.039) 16.217 0.543 ( 8.118 0.000 14.039) 16.217 0.894 ( 7.653 0.000 -16.615) 18.293 0.894 ( 7.653 0.000 16.615) 18.293 0.945 ( -9.973 0.000 -5.056) 11.181 0.945 ( -9.973 0.000 5.056) 11.181 1.010 ( -5.586 0.000 -2.921) 6.303 1.010 ( -5.586 0.000 2.921) 6.303 1.178 ( -0.903 0.000 -1.604) 1.840 1.178 ( -0.903 0.000 1.604) 1.840 1.212 ( 4.583 0.000 -5.062) 6.829 1.212 ( 4.583 0.000 5.062) 6.829 1.244 ( 0.980 0.000 -3.383) 3.522 1.244 ( 0.980 0.000 3.383) 3.522 1.357 ( -1.494 0.000 -3.119) 3.458 1.357 ( -1.494 0.000 3.119) 3.458 1.404 ( -0.916 0.000 -5.099) 5.181 1.404 ( -0.916 0.000 5.099) 5.181 1.410 ( 1.930 0.000 -0.903) 2.131 1.410 ( 1.930 0.000 0.903) 2.131 1.486 ( -0.695 0.000 -0.562) 0.894 1.486 ( -0.695 0.000 0.562) 0.894 1.579 ( -1.890 0.000 -3.033) 3.574 1.579 ( -1.890 0.000 3.033) 3.574 1.596 ( -2.953 0.000 -4.756) 5.598 1.596 ( -2.953 0.000 4.756) 5.598 1.777 ( 1.563 0.000 -0.354) 1.602 1.777 ( 1.563 0.000 0.354) 1.602 1.835 ( 3.560 0.000 -0.867) 3.664 1.835 ( 3.560 0.000 0.867) 3.664 1.995 ( -3.385 0.000 -3.143) 4.619 1.995 ( -3.385 0.000 3.143) 4.619 2.030 ( 0.363 0.000 -2.362) 2.390 2.030 ( 0.363 0.000 2.362) 2.390 2.060 ( -0.811 0.000 -2.903) 3.014 2.060 ( -0.811 0.000 2.903) 3.014 2.190 ( 0.383 0.000 -2.075) 2.109 2.190 ( 0.383 0.000 2.075) 2.109 2.198 ( 1.931 0.000 -2.283) 2.990 2.198 ( 1.931 0.000 2.283) 2.990 2.259 ( -1.473 0.000 -1.546) 2.135 2.259 ( -1.473 0.000 1.546) 2.135 2.319 ( -0.057 0.000 -2.054) 2.055 2.319 ( -0.057 0.000 2.054) 2.055 2.390 ( -3.422 0.000 -4.416) 5.587 2.390 ( -3.422 0.000 4.416) 5.587 2.686 ( 3.424 0.000 -4.096) 5.339 2.686 ( 3.424 0.000 4.096) 5.339 2.963 ( 1.395 0.000 -2.648) 2.992 2.963 ( 1.395 0.000 2.648) 2.992 2.996 ( 1.438 0.000 -1.004) 1.754 2.996 ( 1.438 0.000 1.004) 1.754 3.074 ( -1.460 0.000 -4.119) 4.370 3.074 ( -1.460 0.000 4.119) 4.370 3.246 ( -4.594 0.000 -4.764) 6.618 3.246 ( -4.594 0.000 4.764) 6.618 3.272 ( 0.024 0.000 -0.204) 0.205 3.272 ( 0.024 0.000 0.204) 0.205 3.321 ( -1.442 0.000 -1.837) 2.335 3.321 ( -1.442 0.000 1.837) 2.335 3.434 ( 0.002 0.000 -0.161) 0.161 3.434 ( 0.002 0.000 0.161) 0.161 3.628 ( 0.867 0.000 -4.681) 4.761 3.628 ( 0.867 0.000 4.681) 4.761 3.812 ( -1.676 0.000 -3.846) 4.195 3.812 ( -1.676 0.000 3.846) 4.195 3.897 ( 2.997 0.000 -3.020) 4.254 3.897 ( 2.997 0.000 3.020) 4.254 3.946 ( 1.127 0.000 -2.138) 2.417 3.946 ( 1.127 0.000 2.138) 2.417 4.074 ( 1.046 0.000 -1.837) 2.114 4.074 ( 1.046 0.000 1.837) 2.114 4.109 ( 0.389 0.000 -1.234) 1.294 4.109 ( 0.389 0.000 1.234) 1.294 4.129 ( -0.457 0.000 -1.403) 1.476 4.129 ( -0.457 0.000 1.403) 1.476 4.132 ( -0.039 0.000 -1.119) 1.120 4.132 ( -0.039 0.000 1.119) 1.120 4.264 ( -3.948 0.000 -1.332) 4.167 4.264 ( -3.948 0.000 1.332) 4.167 4.316 ( 6.474 0.000 -2.937) 7.109 4.316 ( 6.474 0.000 2.937) 7.109 4.388 ( 0.149 0.000 -0.513) 0.534 4.388 ( 0.149 0.000 0.513) 0.534 4.399 ( -0.344 0.000 -0.760) 0.834 4.399 ( -0.344 0.000 0.760) 0.834 4.483 ( 1.877 0.000 -3.634) 4.090 4.483 ( 1.877 0.000 3.634) 4.090 4.541 ( -1.107 0.000 -4.288) 4.428 4.541 ( -1.107 0.000 4.288) 4.428 4.562 ( 1.175 0.000 -1.882) 2.219 4.562 ( 1.175 0.000 1.882) 2.219 4.623 ( 5.631 0.000 -1.706) 5.883 4.623 ( 5.631 0.000 1.706) 5.883 4.635 ( -0.982 0.000 -2.546) 2.729 4.635 ( -0.982 0.000 2.546) 2.729 4.701 ( 2.667 0.000 -1.157) 2.907 4.701 ( 2.667 0.000 1.157) 2.907 4.771 ( 0.434 0.000 -0.589) 0.731 4.771 ( 0.434 0.000 0.589) 0.731 4.833 ( 2.436 0.000 -0.579) 2.504 4.833 ( 2.436 0.000 0.579) 2.504 4.839 ( -0.613 0.000 -0.639) 0.885 4.839 ( -0.613 0.000 0.639) 0.885 4.869 ( 0.287 0.000 -1.859) 1.881 4.869 ( 0.287 0.000 1.859) 1.881 4.926 ( 0.181 0.000 -2.408) 2.415 4.926 ( 0.181 0.000 2.408) 2.415 4.995 ( 0.285 0.000 -0.389) 0.482 4.995 ( 0.285 0.000 0.389) 0.482 5.028 ( -0.117 0.000 -0.444) 0.459 5.028 ( -0.117 0.000 0.444) 0.459 5.085 ( -2.938 0.000 -1.164) 3.160 5.085 ( -2.938 0.000 1.164) 3.160 5.154 ( -3.415 0.000 -6.523) 7.363 5.154 ( -3.415 0.000 6.523) 7.363 5.245 ( -3.202 0.000 -4.799) 5.769 5.245 ( -3.202 0.000 4.799) 5.769 5.437 ( -1.560 0.000 -0.595) 1.670 5.437 ( -1.560 0.000 0.595) 1.670 5.454 ( 0.565 0.000 -0.484) 0.744 5.454 ( 0.565 0.000 0.484) 0.744 5.488 ( 2.339 0.000 -2.779) 3.633 5.488 ( 2.339 0.000 2.779) 3.633 5.491 ( -0.500 0.000 -0.691) 0.853 5.491 ( -0.500 0.000 0.691) 0.853 5.635 ( -0.615 0.000 -5.854) 5.886 5.635 ( -0.615 0.000 5.854) 5.886 5.725 ( -1.293 0.000 -1.600) 2.057 5.725 ( -1.293 0.000 1.600) 2.057 5.851 ( -5.647 0.000 -3.862) 6.842 5.851 ( -5.647 0.000 3.862) 6.842 5.920 ( 1.215 0.000 -1.009) 1.580 5.920 ( 1.215 0.000 1.009) 1.580 6.179 ( 4.781 0.000 -3.671) 6.027 6.179 ( 4.781 0.000 3.671) 6.027 6.348 ( 1.915 0.000 -2.417) 3.084 6.348 ( 1.915 0.000 2.417) 3.084 6.395 ( -2.427 0.000 -2.425) 3.431 6.395 ( -2.427 0.000 2.425) 3.431 6.505 ( -2.841 0.000 -3.632) 4.611 6.505 ( -2.841 0.000 3.632) 4.611 ======================= Grid point 69 (24/42) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.675 ( -0.000 0.000 0.000) 0.000 0.675 ( 0.000 0.000 0.000) 0.000 0.676 ( -0.000 0.000 -0.000) 0.000 0.676 ( 0.000 0.000 0.000) 0.000 0.799 ( 0.000 0.000 -0.000) 0.000 0.799 ( 0.000 0.000 0.000) 0.000 0.804 ( -0.000 0.000 0.000) 0.000 0.804 ( 0.000 0.000 0.000) 0.000 1.044 ( -0.000 0.000 0.000) 0.000 1.044 ( 0.000 0.000 0.000) 0.000 1.182 ( -0.000 0.000 0.000) 0.000 1.182 ( 0.000 0.000 0.000) 0.000 1.267 ( 0.000 0.000 -0.000) 0.000 1.267 ( 0.000 0.000 0.000) 0.000 1.319 ( -0.000 0.000 0.000) 0.000 1.319 ( -0.000 0.000 0.000) 0.000 1.323 ( -0.000 0.000 -0.000) 0.000 1.323 ( -0.000 0.000 0.000) 0.000 1.394 ( 0.000 0.000 0.000) 0.000 1.394 ( 0.000 0.000 0.000) 0.000 1.456 ( -0.000 0.000 -0.000) 0.000 1.456 ( 0.000 0.000 0.000) 0.000 1.456 ( -0.000 0.000 0.000) 0.000 1.456 ( 0.000 0.000 0.000) 0.000 1.459 ( -0.000 0.000 -0.000) 0.000 1.459 ( 0.000 0.000 -0.000) 0.000 1.597 ( -0.000 0.000 0.000) 0.000 1.597 ( 0.000 0.000 0.000) 0.000 1.803 ( 0.000 0.000 0.000) 0.000 1.803 ( 0.000 0.000 0.000) 0.000 1.865 ( 0.000 0.000 0.000) 0.000 1.865 ( -0.000 0.000 0.000) 0.000 1.976 ( -0.000 0.000 0.000) 0.000 1.976 ( -0.000 0.000 0.000) 0.000 2.037 ( -0.000 0.000 -0.000) 0.000 2.037 ( 0.000 0.000 0.000) 0.000 2.048 ( 0.000 0.000 -0.000) 0.000 2.048 ( 0.000 0.000 0.000) 0.000 2.195 ( 0.000 0.000 0.000) 0.000 2.195 ( 0.000 0.000 0.000) 0.000 2.197 ( -0.000 0.000 0.000) 0.000 2.197 ( 0.000 0.000 0.000) 0.000 2.254 ( -0.000 0.000 0.000) 0.000 2.254 ( 0.000 0.000 0.000) 0.000 2.319 ( 0.000 0.000 0.000) 0.000 2.319 ( 0.000 0.000 0.000) 0.000 2.358 ( 0.000 0.000 0.000) 0.000 2.358 ( 0.000 0.000 0.000) 0.000 2.714 ( -0.000 0.000 0.000) 0.000 2.714 ( 0.000 0.000 0.000) 0.000 2.981 ( -0.000 0.000 0.000) 0.000 2.981 ( 0.000 0.000 0.000) 0.000 3.013 ( 0.000 0.000 0.000) 0.000 3.013 ( 0.000 0.000 0.000) 0.000 3.083 ( 0.000 0.000 0.000) 0.000 3.083 ( -0.000 0.000 0.000) 0.000 3.170 ( 0.000 0.000 0.000) 0.000 3.170 ( 0.000 0.000 0.000) 0.000 3.272 ( 0.000 0.000 0.000) 0.000 3.272 ( 0.000 0.000 0.000) 0.000 3.305 ( -0.000 0.000 0.000) 0.000 3.305 ( 0.000 0.000 0.000) 0.000 3.434 ( 0.000 0.000 0.000) 0.000 3.434 ( 0.000 0.000 0.000) 0.000 3.640 ( 0.000 0.000 0.000) 0.000 3.640 ( 0.000 0.000 0.000) 0.000 3.790 ( -0.000 0.000 -0.000) 0.000 3.790 ( 0.000 0.000 0.000) 0.000 3.934 ( 0.000 0.000 -0.000) 0.000 3.934 ( 0.000 0.000 0.000) 0.000 3.963 ( 0.000 0.000 0.000) 0.000 3.963 ( 0.000 0.000 0.000) 0.000 4.088 ( -0.000 0.000 0.000) 0.000 4.088 ( 0.000 0.000 0.000) 0.000 4.118 ( 0.000 0.000 -0.000) 0.000 4.118 ( 0.000 0.000 0.000) 0.000 4.119 ( -0.000 0.000 -0.000) 0.000 4.119 ( -0.000 0.000 0.000) 0.000 4.139 ( -0.000 0.000 0.000) 0.000 4.139 ( 0.000 0.000 0.000) 0.000 4.205 ( -0.000 0.000 0.000) 0.000 4.205 ( 0.000 0.000 0.000) 0.000 4.370 ( 0.000 0.000 0.000) 0.000 4.370 ( 0.000 0.000 0.000) 0.000 4.391 ( -0.000 0.000 -0.000) 0.000 4.391 ( 0.000 0.000 0.000) 0.000 4.393 ( 0.000 0.000 -0.000) 0.000 4.393 ( -0.000 0.000 0.000) 0.000 4.501 ( 0.000 0.000 -0.000) 0.000 4.501 ( 0.000 0.000 0.000) 0.000 4.528 ( 0.000 0.000 0.000) 0.000 4.528 ( 0.000 0.000 0.000) 0.000 4.578 ( 0.000 0.000 -0.000) 0.000 4.578 ( -0.000 0.000 0.000) 0.000 4.621 ( 0.000 0.000 0.000) 0.000 4.621 ( 0.000 0.000 0.000) 0.000 4.689 ( 0.000 0.000 0.000) 0.000 4.689 ( 0.000 0.000 0.000) 0.000 4.748 ( -0.000 0.000 0.000) 0.000 4.748 ( 0.000 0.000 0.000) 0.000 4.777 ( 0.000 0.000 0.000) 0.000 4.777 ( 0.000 0.000 0.000) 0.000 4.831 ( 0.000 0.000 0.000) 0.000 4.831 ( 0.000 0.000 0.000) 0.000 4.837 ( -0.000 0.000 0.000) 0.000 4.837 ( 0.000 0.000 0.000) 0.000 4.879 ( 0.000 0.000 -0.000) 0.000 4.879 ( 0.000 0.000 0.000) 0.000 4.963 ( -0.000 0.000 0.000) 0.000 4.963 ( 0.000 0.000 0.000) 0.000 4.994 ( -0.000 0.000 0.000) 0.000 4.994 ( 0.000 0.000 0.000) 0.000 4.999 ( 0.000 0.000 0.000) 0.000 4.999 ( 0.000 0.000 0.000) 0.000 5.026 ( 0.000 0.000 -0.000) 0.000 5.026 ( 0.000 0.000 0.000) 0.000 5.153 ( -0.000 0.000 0.000) 0.000 5.153 ( 0.000 0.000 0.000) 0.000 5.201 ( 0.000 0.000 0.000) 0.000 5.201 ( -0.000 0.000 0.000) 0.000 5.413 ( 0.000 0.000 0.000) 0.000 5.413 ( 0.000 0.000 0.000) 0.000 5.462 ( -0.000 0.000 0.000) 0.000 5.462 ( 0.000 0.000 0.000) 0.000 5.484 ( -0.000 0.000 0.000) 0.000 5.484 ( 0.000 0.000 0.000) 0.000 5.513 ( -0.000 0.000 0.000) 0.000 5.513 ( 0.000 0.000 0.000) 0.000 5.674 ( -0.000 0.000 0.000) 0.000 5.674 ( 0.000 0.000 0.000) 0.000 5.689 ( -0.000 0.000 0.000) 0.000 5.689 ( 0.000 0.000 0.000) 0.000 5.781 ( -0.000 0.000 0.000) 0.000 5.781 ( 0.000 0.000 0.000) 0.000 5.933 ( 0.000 0.000 0.000) 0.000 5.933 ( 0.000 0.000 0.000) 0.000 6.229 ( 0.000 0.000 0.000) 0.000 6.229 ( 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 6.403 ( -0.000 0.000 0.000) 0.000 6.403 ( 0.000 0.000 0.000) 0.000 6.456 ( 0.000 0.000 0.000) 0.000 6.456 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 75 (25/42) ======================= q-point: ( 0.00 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.471 ( 0.000 5.214 -14.071) 15.006 0.471 ( 0.000 5.214 14.071) 15.006 0.554 ( 0.000 7.930 -13.376) 15.550 0.554 ( 0.000 7.930 13.376) 15.550 0.972 ( 0.000 8.569 -9.455) 12.761 0.972 ( 0.000 8.569 9.455) 12.761 1.062 ( 0.000 6.171 -9.739) 11.529 1.062 ( 0.000 6.171 9.739) 11.529 1.151 ( 0.000 3.281 -0.019) 3.281 1.151 ( 0.000 3.281 0.019) 3.281 1.187 ( 0.000 2.313 -5.282) 5.766 1.187 ( 0.000 2.313 5.282) 5.766 1.216 ( 0.000 8.280 -1.588) 8.431 1.216 ( 0.000 8.280 1.588) 8.431 1.288 ( 0.000 1.450 -7.952) 8.083 1.288 ( 0.000 1.450 7.952) 8.083 1.364 ( 0.000 1.330 -4.869) 5.048 1.364 ( 0.000 1.330 4.869) 5.048 1.446 ( 0.000 5.122 -1.165) 5.253 1.446 ( 0.000 5.122 1.165) 5.253 1.485 ( 0.000 4.456 -0.461) 4.479 1.485 ( 0.000 4.456 0.461) 4.479 1.550 ( 0.000 6.242 -0.772) 6.290 1.550 ( 0.000 6.242 0.772) 6.290 1.620 ( 0.000 4.999 -2.359) 5.528 1.620 ( 0.000 4.999 2.359) 5.528 1.670 ( 0.000 4.376 -0.007) 4.376 1.670 ( 0.000 4.376 0.007) 4.376 1.738 ( 0.000 -0.001 -0.479) 0.479 1.738 ( 0.000 -0.001 0.479) 0.479 1.796 ( 0.000 -0.716 -2.462) 2.564 1.796 ( 0.000 -0.716 2.462) 2.564 1.999 ( 0.000 -2.236 -5.031) 5.505 1.999 ( 0.000 -2.236 5.031) 5.505 2.071 ( 0.000 -0.156 -0.989) 1.001 2.071 ( 0.000 -0.156 0.989) 1.001 2.090 ( 0.000 1.333 -1.095) 1.725 2.090 ( 0.000 1.333 1.095) 1.725 2.197 ( 0.000 4.031 -2.755) 4.883 2.197 ( 0.000 4.031 2.755) 4.883 2.235 ( 0.000 8.283 -0.276) 8.287 2.235 ( 0.000 8.283 0.276) 8.287 2.304 ( 0.000 3.211 -3.292) 4.598 2.304 ( 0.000 3.211 3.292) 4.598 2.394 ( 0.000 4.932 -1.661) 5.204 2.394 ( 0.000 4.932 1.661) 5.204 2.455 ( 0.000 1.572 -2.082) 2.609 2.455 ( 0.000 1.572 2.082) 2.609 2.593 ( 0.000 -1.769 -2.971) 3.458 2.593 ( 0.000 -1.769 2.971) 3.458 2.912 ( 0.000 -2.963 -0.096) 2.964 2.912 ( 0.000 -2.963 0.096) 2.964 2.979 ( 0.000 -0.808 -1.800) 1.973 2.979 ( 0.000 -0.808 1.800) 1.973 3.081 ( 0.000 -1.252 -4.387) 4.562 3.081 ( 0.000 -1.252 4.387) 4.562 3.294 ( 0.000 1.402 -2.205) 2.613 3.294 ( 0.000 1.402 2.205) 2.613 3.329 ( 0.000 4.024 -2.177) 4.575 3.329 ( 0.000 4.024 2.177) 4.575 3.362 ( 0.000 2.805 -2.260) 3.602 3.362 ( 0.000 2.805 2.260) 3.602 3.467 ( 0.000 3.055 -0.169) 3.059 3.467 ( 0.000 3.055 0.169) 3.059 3.631 ( 0.000 0.947 -0.486) 1.065 3.631 ( 0.000 0.947 0.486) 1.065 3.802 ( 0.000 -1.662 -1.794) 2.446 3.802 ( 0.000 -1.662 1.794) 2.446 3.869 ( 0.000 -0.157 -2.080) 2.086 3.869 ( 0.000 -0.157 2.080) 2.086 3.921 ( 0.000 -0.777 -1.568) 1.750 3.921 ( 0.000 -0.777 1.568) 1.750 4.027 ( 0.000 -1.593 -1.341) 2.082 4.027 ( 0.000 -1.593 1.341) 2.082 4.094 ( 0.000 -1.792 -0.793) 1.960 4.094 ( 0.000 -1.792 0.793) 1.960 4.126 ( 0.000 -0.020 -1.128) 1.128 4.126 ( 0.000 -0.020 1.128) 1.128 4.181 ( 0.000 1.574 -0.355) 1.614 4.181 ( 0.000 1.574 0.355) 1.614 4.199 ( 0.000 1.725 -3.164) 3.604 4.199 ( 0.000 1.725 3.164) 3.604 4.307 ( 0.000 0.270 -1.616) 1.639 4.307 ( 0.000 0.270 1.616) 1.639 4.415 ( 0.000 -1.836 -4.116) 4.506 4.415 ( 0.000 -1.836 4.116) 4.506 4.426 ( 0.000 -0.296 -1.829) 1.853 4.426 ( 0.000 -0.296 1.829) 1.853 4.480 ( 0.000 4.344 -0.984) 4.454 4.480 ( 0.000 4.344 0.984) 4.454 4.515 ( 0.000 2.146 -0.025) 2.147 4.515 ( 0.000 2.146 0.025) 2.147 4.560 ( 0.000 0.185 -1.030) 1.047 4.560 ( 0.000 0.185 1.030) 1.047 4.628 ( 0.000 2.392 -3.063) 3.886 4.628 ( 0.000 2.392 3.063) 3.886 4.664 ( 0.000 1.176 -0.623) 1.331 4.664 ( 0.000 1.176 0.623) 1.331 4.690 ( 0.000 1.079 -0.026) 1.079 4.690 ( 0.000 1.079 0.026) 1.079 4.751 ( 0.000 -2.201 -1.354) 2.585 4.751 ( 0.000 -2.201 1.354) 2.585 4.831 ( 0.000 1.112 -1.000) 1.495 4.831 ( 0.000 1.112 1.000) 1.495 4.866 ( 0.000 1.762 -0.334) 1.793 4.866 ( 0.000 1.762 0.334) 1.793 4.906 ( 0.000 3.120 -0.019) 3.120 4.906 ( 0.000 3.120 0.019) 3.120 4.948 ( 0.000 3.236 -0.501) 3.274 4.948 ( 0.000 3.236 0.501) 3.274 5.054 ( 0.000 3.334 -0.499) 3.371 5.054 ( 0.000 3.334 0.499) 3.371 5.091 ( 0.000 5.255 -0.505) 5.279 5.091 ( 0.000 5.255 0.505) 5.279 5.111 ( 0.000 1.870 -3.832) 4.264 5.111 ( 0.000 1.870 3.832) 4.264 5.199 ( 0.000 -1.214 -3.644) 3.841 5.199 ( 0.000 -1.214 3.644) 3.841 5.300 ( 0.000 1.137 -2.084) 2.374 5.300 ( 0.000 1.137 2.084) 2.374 5.391 ( 0.000 -2.084 -0.227) 2.096 5.391 ( 0.000 -2.084 0.227) 2.096 5.449 ( 0.000 -0.916 -0.791) 1.210 5.449 ( 0.000 -0.916 0.791) 1.210 5.481 ( 0.000 1.080 -0.178) 1.095 5.481 ( 0.000 1.080 0.178) 1.095 5.519 ( 0.000 1.833 -0.332) 1.863 5.519 ( 0.000 1.833 0.332) 1.863 5.634 ( 0.000 -4.168 -4.738) 6.310 5.634 ( 0.000 -4.168 4.738) 6.310 5.713 ( 0.000 -3.925 -2.498) 4.652 5.713 ( 0.000 -3.925 2.498) 4.652 5.833 ( 0.000 -1.193 -1.221) 1.707 5.833 ( 0.000 -1.193 1.221) 1.707 5.931 ( 0.000 -2.041 -2.778) 3.447 5.931 ( 0.000 -2.041 2.778) 3.447 6.087 ( 0.000 -1.442 -4.628) 4.848 6.087 ( 0.000 -1.442 4.628) 4.848 6.309 ( 0.000 -2.058 -2.394) 3.157 6.309 ( 0.000 -2.058 2.394) 3.157 6.365 ( 0.000 -4.924 -4.270) 6.517 6.365 ( 0.000 -4.924 4.270) 6.517 6.476 ( 0.000 -5.061 -3.337) 6.062 6.476 ( 0.000 -5.061 3.337) 6.062 ======================= Grid point 77 (26/42) ======================= q-point: ( 0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.543 ( 7.459 5.008 -10.020) 13.458 0.543 ( 7.459 5.008 10.020) 13.458 0.630 ( 7.208 6.388 -10.037) 13.910 0.630 ( 7.208 6.388 10.037) 13.910 0.961 ( -4.725 0.143 -6.318) 7.891 0.961 ( -4.725 0.143 6.318) 7.891 1.026 ( -7.022 5.323 -1.973) 9.030 1.026 ( -7.022 5.323 1.973) 9.030 1.099 ( 0.777 12.348 -10.064) 15.949 1.099 ( 0.777 12.348 10.064) 15.949 1.188 ( 2.180 1.893 -0.738) 2.980 1.188 ( 2.180 1.893 0.738) 2.980 1.239 ( -0.473 2.723 -4.991) 5.705 1.239 ( -0.473 2.723 4.991) 5.705 1.288 ( 3.314 6.264 -4.686) 8.495 1.288 ( 3.314 6.264 4.686) 8.495 1.356 ( -1.358 1.255 -4.317) 4.696 1.356 ( -1.358 1.255 4.317) 4.696 1.437 ( -0.978 3.452 -1.183) 3.778 1.437 ( -0.978 3.452 1.183) 3.778 1.494 ( 0.282 4.738 -0.894) 4.830 1.494 ( 0.282 4.738 0.894) 4.830 1.558 ( 0.668 7.104 -0.607) 7.161 1.558 ( 0.668 7.104 0.607) 7.161 1.618 ( -0.455 2.761 -2.061) 3.475 1.618 ( -0.455 2.761 2.061) 3.475 1.648 ( -2.998 7.109 -2.171) 8.015 1.648 ( -2.998 7.109 2.171) 8.015 1.767 ( 1.327 0.218 -0.539) 1.448 1.767 ( 1.327 0.218 0.539) 1.448 1.825 ( 4.168 -0.378 -0.641) 4.234 1.825 ( 4.168 -0.378 0.641) 4.234 1.964 ( -2.247 -1.734 -2.642) 3.878 1.964 ( -2.247 -1.734 2.642) 3.878 2.078 ( 0.390 0.555 -1.023) 1.228 2.078 ( 0.390 0.555 1.023) 1.228 2.093 ( 0.306 2.299 -1.094) 2.564 2.093 ( 0.306 2.299 1.094) 2.564 2.217 ( -0.374 4.866 -1.247) 5.038 2.217 ( -0.374 4.866 1.247) 5.038 2.226 ( 0.807 4.224 -1.022) 4.420 2.226 ( 0.807 4.224 1.022) 4.420 2.289 ( -1.765 3.615 -1.436) 4.272 2.289 ( -1.765 3.615 1.436) 4.272 2.372 ( -1.507 3.230 -2.729) 4.489 2.372 ( -1.507 3.230 2.729) 4.489 2.415 ( -2.342 3.748 -2.277) 4.971 2.415 ( -2.342 3.748 2.277) 4.971 2.652 ( 3.501 -2.530 -2.913) 5.210 2.652 ( 3.501 -2.530 2.913) 5.210 2.924 ( 1.060 -3.304 -1.787) 3.903 2.924 ( 1.060 -3.304 1.787) 3.903 2.986 ( 1.150 -0.690 -0.841) 1.583 2.986 ( 1.150 -0.690 0.841) 1.583 3.071 ( -0.548 -0.169 -3.349) 3.398 3.071 ( -0.548 -0.169 3.349) 3.398 3.252 ( -3.338 1.240 -1.939) 4.055 3.252 ( -3.338 1.240 1.939) 4.055 3.296 ( -3.638 1.966 -3.462) 5.393 3.296 ( -3.638 1.966 3.462) 5.393 3.370 ( 0.509 4.240 -1.461) 4.513 3.370 ( 0.509 4.240 1.461) 4.513 3.464 ( -0.243 2.802 -0.093) 2.814 3.464 ( -0.243 2.802 0.093) 2.814 3.638 ( 1.017 1.173 -4.496) 4.757 3.638 ( 1.017 1.173 4.496) 4.757 3.799 ( -1.245 -1.012 -2.749) 3.183 3.799 ( -1.245 -1.012 2.749) 3.183 3.878 ( 2.199 -1.274 -0.891) 2.693 3.878 ( 2.199 -1.274 0.891) 2.693 3.937 ( 0.767 -0.695 -0.348) 1.092 3.937 ( 0.767 -0.695 0.348) 1.092 4.029 ( 0.824 -1.772 -2.346) 3.053 4.029 ( 0.824 -1.772 2.346) 3.053 4.098 ( 0.596 -1.450 -0.342) 1.604 4.098 ( 0.596 -1.450 0.342) 1.604 4.130 ( -0.337 0.021 -1.626) 1.660 4.130 ( -0.337 0.021 1.626) 1.660 4.174 ( -0.037 2.384 -1.075) 2.615 4.174 ( -0.037 2.384 1.075) 2.615 4.257 ( -2.229 -1.023 -0.719) 2.556 4.257 ( -2.229 -1.023 0.719) 2.556 4.290 ( 3.975 -0.118 -0.890) 4.075 4.290 ( 3.975 -0.118 0.890) 4.075 4.413 ( 0.049 -1.035 -0.827) 1.325 4.413 ( 0.049 -1.035 0.827) 1.325 4.441 ( 1.281 0.983 -1.349) 2.104 4.441 ( 1.281 0.983 1.349) 2.104 4.492 ( 0.635 3.506 -3.035) 4.680 4.492 ( 0.635 3.506 3.035) 4.680 4.509 ( -0.631 1.667 -2.767) 3.291 4.509 ( -0.631 1.667 2.767) 3.291 4.588 ( 3.297 -1.180 -0.618) 3.556 4.588 ( 3.297 -1.180 0.618) 3.556 4.638 ( 1.436 2.251 -1.815) 3.228 4.638 ( 1.436 2.251 1.815) 3.228 4.669 ( 0.207 2.021 -0.337) 2.059 4.669 ( 0.207 2.021 0.337) 2.059 4.708 ( 1.872 1.730 -0.417) 2.582 4.708 ( 1.872 1.730 0.417) 2.582 4.774 ( 1.933 -2.334 -0.478) 3.068 4.774 ( 1.933 -2.334 0.478) 3.068 4.831 ( -0.831 0.465 -0.755) 1.216 4.831 ( -0.831 0.465 0.755) 1.216 4.858 ( -0.342 0.901 -1.303) 1.621 4.858 ( -0.342 0.901 1.303) 1.621 4.901 ( -0.502 2.459 -1.405) 2.876 4.901 ( -0.502 2.459 1.405) 2.876 4.956 ( 1.300 3.897 -2.392) 4.754 4.956 ( 1.300 3.897 2.392) 4.754 5.048 ( -0.595 2.976 -0.591) 3.092 5.048 ( -0.595 2.976 0.591) 3.092 5.085 ( -0.504 4.333 -1.259) 4.540 5.085 ( -0.504 4.333 1.259) 4.540 5.132 ( 0.220 4.719 -2.118) 5.177 5.132 ( 0.220 4.719 2.118) 5.177 5.144 ( -3.524 -0.857 -5.353) 6.466 5.144 ( -3.524 -0.857 5.353) 6.466 5.272 ( -1.951 2.442 -4.044) 5.111 5.272 ( -1.951 2.442 4.044) 5.111 5.392 ( -1.769 -2.586 -0.881) 3.255 5.392 ( -1.769 -2.586 0.881) 3.255 5.434 ( -0.030 -1.527 -1.195) 1.939 5.434 ( -0.030 -1.527 1.195) 1.939 5.488 ( -0.341 -0.569 -1.875) 1.989 5.488 ( -0.341 -0.569 1.875) 1.989 5.533 ( 1.327 3.064 -1.322) 3.591 5.533 ( 1.327 3.064 1.322) 3.591 5.618 ( 0.382 -2.259 -3.927) 4.547 5.618 ( 0.382 -2.259 3.927) 4.547 5.699 ( -0.633 -2.622 -1.859) 3.276 5.699 ( -0.633 -2.622 1.859) 3.276 5.837 ( -2.444 -1.270 -0.883) 2.892 5.837 ( -2.444 -1.270 0.883) 2.892 5.887 ( -1.604 -2.148 -0.965) 2.849 5.887 ( -1.604 -2.148 0.965) 2.849 6.152 ( 4.891 -2.388 -3.643) 6.549 6.152 ( 4.891 -2.388 3.643) 6.549 6.308 ( 0.535 -3.695 -2.870) 4.710 6.308 ( 0.535 -3.695 2.870) 4.710 6.351 ( -1.202 -3.437 -3.301) 4.915 6.351 ( -1.202 -3.437 3.301) 4.915 6.448 ( -2.850 -5.062 -3.100) 6.584 6.448 ( -2.850 -5.062 3.100) 6.584 ======================= Grid point 79 (27/42) ======================= q-point: (-0.50 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( -0.000 2.724 0.000) 2.724 0.669 ( -0.000 2.724 0.000) 2.724 0.714 ( 0.000 4.328 -0.000) 4.328 0.714 ( 0.000 4.328 0.000) 4.328 0.887 ( 0.000 4.988 -0.000) 4.988 0.887 ( 0.000 4.988 0.000) 4.988 0.900 ( -0.000 4.597 0.000) 4.597 0.900 ( 0.000 4.597 0.000) 4.597 1.110 ( -0.000 6.873 0.000) 6.873 1.110 ( 0.000 6.873 0.000) 6.873 1.227 ( -0.000 6.312 0.000) 6.312 1.227 ( 0.000 6.312 0.000) 6.312 1.282 ( -0.000 -1.348 -0.000) 1.348 1.282 ( -0.000 -1.348 0.000) 1.348 1.310 ( 0.000 0.641 -0.000) 0.641 1.310 ( 0.000 0.641 0.000) 0.641 1.333 ( 0.000 5.603 -0.000) 5.603 1.333 ( 0.000 5.603 0.000) 5.603 1.445 ( 0.000 3.396 0.000) 3.396 1.445 ( 0.000 3.396 0.000) 3.396 1.478 ( -0.000 4.629 0.000) 4.629 1.478 ( 0.000 4.629 0.000) 4.629 1.566 ( -0.000 9.283 0.000) 9.283 1.566 ( 0.000 9.283 0.000) 9.283 1.589 ( 0.000 9.511 -0.000) 9.511 1.589 ( 0.000 9.511 -0.000) 9.511 1.614 ( 0.000 2.186 0.000) 2.186 1.614 ( 0.000 2.186 0.000) 2.186 1.791 ( 0.000 -0.405 0.000) 0.405 1.791 ( 0.000 -0.405 0.000) 0.405 1.856 ( 0.000 0.157 0.000) 0.157 1.856 ( -0.000 0.157 0.000) 0.157 1.965 ( 0.000 -0.626 0.000) 0.626 1.965 ( 0.000 -0.626 0.000) 0.626 2.082 ( 0.000 1.792 0.000) 1.792 2.082 ( 0.000 1.792 0.000) 1.792 2.097 ( 0.000 2.066 -0.000) 2.066 2.097 ( 0.000 2.066 0.000) 2.066 2.186 ( 0.000 3.200 0.000) 3.200 2.186 ( 0.000 3.200 0.000) 3.200 2.256 ( -0.000 4.856 0.000) 4.856 2.256 ( 0.000 4.856 0.000) 4.856 2.259 ( -0.000 2.536 -0.000) 2.536 2.259 ( 0.000 2.536 0.000) 2.536 2.366 ( 0.000 1.679 0.000) 1.679 2.366 ( 0.000 1.679 0.000) 1.679 2.386 ( -0.000 5.326 0.000) 5.326 2.386 ( 0.000 5.326 0.000) 5.326 2.682 ( 0.000 -2.612 0.000) 2.612 2.682 ( 0.000 -2.612 0.000) 2.612 2.936 ( 0.000 -3.683 0.000) 3.683 2.936 ( 0.000 -3.683 0.000) 3.683 3.003 ( 0.000 -0.555 0.000) 0.555 3.003 ( 0.000 -0.555 0.000) 0.555 3.077 ( 0.000 -0.282 0.000) 0.282 3.077 ( 0.000 -0.282 0.000) 0.282 3.197 ( 0.000 2.917 0.000) 2.917 3.197 ( 0.000 2.917 0.000) 2.917 3.260 ( 0.000 0.096 0.000) 0.096 3.260 ( 0.000 0.096 0.000) 0.096 3.373 ( -0.000 4.819 0.000) 4.819 3.373 ( 0.000 4.819 0.000) 4.819 3.462 ( 0.000 2.577 0.000) 2.577 3.462 ( 0.000 2.577 0.000) 2.577 3.652 ( 0.000 1.442 0.000) 1.442 3.652 ( 0.000 1.442 0.000) 1.442 3.780 ( -0.000 -0.706 -0.000) 0.706 3.780 ( 0.000 -0.706 0.000) 0.706 3.917 ( -0.000 -3.339 0.000) 3.339 3.917 ( 0.000 -3.339 0.000) 3.339 3.930 ( -0.000 -0.002 -0.000) 0.002 3.930 ( 0.000 -0.002 0.000) 0.002 4.062 ( 0.000 -1.025 0.000) 1.025 4.062 ( 0.000 -1.025 0.000) 1.025 4.102 ( -0.000 -1.296 0.000) 1.296 4.102 ( -0.000 -1.296 0.000) 1.296 4.111 ( 0.000 -1.573 0.000) 1.573 4.111 ( -0.000 -1.573 0.000) 1.573 4.177 ( -0.000 3.238 0.000) 3.238 4.177 ( 0.000 3.238 0.000) 3.238 4.213 ( 0.000 -0.083 0.000) 0.083 4.213 ( 0.000 -0.083 0.000) 0.083 4.337 ( 0.000 -1.583 0.000) 1.583 4.337 ( 0.000 -1.583 0.000) 1.583 4.417 ( 0.000 0.094 0.000) 0.094 4.417 ( 0.000 0.094 0.000) 0.094 4.455 ( 0.000 3.048 0.000) 3.048 4.455 ( 0.000 3.048 0.000) 3.048 4.497 ( 0.000 -0.369 -0.000) 0.369 4.497 ( 0.000 -0.369 0.000) 0.369 4.499 ( 0.000 2.707 -0.000) 2.707 4.499 ( -0.000 2.707 0.000) 2.707 4.634 ( 0.000 -0.188 0.000) 0.188 4.634 ( 0.000 -0.188 0.000) 0.188 4.655 ( 0.000 4.817 0.000) 4.817 4.655 ( 0.000 4.817 0.000) 4.817 4.673 ( -0.000 -1.099 0.000) 1.099 4.673 ( 0.000 -1.099 0.000) 1.099 4.749 ( 0.000 0.978 0.000) 0.978 4.749 ( 0.000 0.978 0.000) 0.978 4.788 ( -0.000 -1.712 0.000) 1.712 4.788 ( 0.000 -1.712 0.000) 1.712 4.801 ( 0.000 0.304 -0.000) 0.304 4.801 ( -0.000 0.304 0.000) 0.304 4.860 ( 0.000 0.230 0.000) 0.230 4.860 ( 0.000 0.230 0.000) 0.230 4.896 ( 0.000 1.381 0.000) 1.381 4.896 ( 0.000 1.381 0.000) 1.381 5.003 ( -0.000 2.089 0.000) 2.089 5.003 ( 0.000 2.089 0.000) 2.089 5.016 ( -0.000 4.711 -0.000) 4.711 5.016 ( 0.000 4.711 0.000) 4.711 5.060 ( -0.000 3.560 0.000) 3.560 5.060 ( 0.000 3.560 0.000) 3.560 5.092 ( 0.000 3.960 0.000) 3.960 5.092 ( 0.000 3.960 0.000) 3.960 5.167 ( -0.000 2.387 0.000) 2.387 5.167 ( 0.000 2.387 0.000) 2.387 5.244 ( 0.000 4.521 0.000) 4.521 5.244 ( -0.000 4.521 0.000) 4.521 5.367 ( -0.000 -3.148 0.000) 3.148 5.367 ( 0.000 -3.148 0.000) 3.148 5.434 ( -0.000 -2.519 0.000) 2.519 5.434 ( 0.000 -2.519 0.000) 2.519 5.481 ( 0.000 -0.860 0.000) 0.860 5.481 ( 0.000 -0.860 0.000) 0.860 5.548 ( 0.000 2.772 0.000) 2.772 5.548 ( 0.000 2.772 0.000) 2.772 5.646 ( 0.000 -2.551 0.000) 2.551 5.646 ( -0.000 -2.551 0.000) 2.551 5.688 ( 0.000 -1.096 0.000) 1.096 5.688 ( 0.000 -1.096 0.000) 1.096 5.790 ( 0.000 1.721 0.000) 1.721 5.790 ( 0.000 1.721 0.000) 1.721 5.880 ( 0.000 -4.689 0.000) 4.689 5.880 ( 0.000 -4.689 0.000) 4.689 6.204 ( 0.000 -2.365 0.000) 2.365 6.204 ( 0.000 -2.365 0.000) 2.365 6.319 ( -0.000 -4.155 0.000) 4.155 6.319 ( 0.000 -4.155 0.000) 4.155 6.348 ( 0.000 -3.960 0.000) 3.960 6.348 ( -0.000 -3.960 0.000) 3.960 6.402 ( 0.000 -4.583 0.000) 4.583 6.402 ( 0.000 -4.583 0.000) 4.583 ======================= Grid point 85 (28/42) ======================= q-point: ( 0.00 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.669 ( 0.000 13.514 -3.287) 13.908 0.669 ( 0.000 13.514 3.287) 13.908 0.758 ( 0.000 11.853 -7.786) 14.182 0.758 ( 0.000 11.853 7.786) 14.182 1.018 ( 0.000 2.383 -2.167) 3.221 1.018 ( 0.000 2.383 2.167) 3.221 1.162 ( 0.000 2.290 -3.193) 3.929 1.162 ( 0.000 2.290 3.193) 3.929 1.217 ( 0.000 1.702 -2.658) 3.157 1.217 ( 0.000 1.702 2.658) 3.157 1.284 ( 0.000 6.792 -0.307) 6.799 1.284 ( 0.000 6.792 0.307) 6.799 1.351 ( 0.000 4.358 -0.896) 4.449 1.351 ( 0.000 4.358 0.896) 4.449 1.393 ( 0.000 5.021 -3.302) 6.010 1.393 ( 0.000 5.021 3.302) 6.010 1.521 ( 0.000 3.260 -0.924) 3.389 1.521 ( 0.000 3.260 0.924) 3.389 1.539 ( 0.000 14.023 -0.263) 14.025 1.539 ( 0.000 14.023 0.263) 14.025 1.580 ( 0.000 6.198 -1.460) 6.367 1.580 ( 0.000 6.198 1.460) 6.367 1.659 ( 0.000 1.458 -2.273) 2.700 1.659 ( 0.000 1.458 2.273) 2.700 1.684 ( 0.000 2.977 -2.239) 3.725 1.684 ( 0.000 2.977 2.239) 3.725 1.783 ( 0.000 5.207 -2.205) 5.655 1.783 ( 0.000 5.207 2.205) 5.655 1.826 ( 0.000 7.287 -0.438) 7.300 1.826 ( 0.000 7.287 0.438) 7.300 1.838 ( 0.000 6.982 -3.625) 7.867 1.838 ( 0.000 6.982 3.625) 7.867 1.978 ( 0.000 1.160 -1.391) 1.811 1.978 ( 0.000 1.160 1.391) 1.811 2.065 ( 0.000 0.341 -0.257) 0.427 2.065 ( 0.000 0.341 0.257) 0.427 2.112 ( 0.000 1.731 -1.013) 2.005 2.112 ( 0.000 1.731 1.013) 2.005 2.310 ( 0.000 6.332 -0.207) 6.336 2.310 ( 0.000 6.332 0.207) 6.336 2.363 ( 0.000 2.708 -1.440) 3.067 2.363 ( 0.000 2.708 1.440) 3.067 2.462 ( 0.000 8.006 -2.280) 8.325 2.462 ( 0.000 8.006 2.280) 8.325 2.482 ( 0.000 8.322 -1.016) 8.383 2.482 ( 0.000 8.322 1.016) 8.383 2.556 ( 0.000 6.610 -0.527) 6.631 2.556 ( 0.000 6.610 0.527) 6.631 2.584 ( 0.000 3.963 -5.351) 6.659 2.584 ( 0.000 3.963 5.351) 6.659 2.852 ( 0.000 -2.833 -0.194) 2.839 2.852 ( 0.000 -2.833 0.194) 2.839 2.958 ( 0.000 -1.079 -1.938) 2.218 2.958 ( 0.000 -1.079 1.938) 2.218 3.064 ( 0.000 -0.169 -1.622) 1.631 3.064 ( 0.000 -0.169 1.622) 1.631 3.341 ( 0.000 3.206 -2.409) 4.010 3.341 ( 0.000 3.206 2.409) 4.010 3.418 ( 0.000 5.393 -2.535) 5.959 3.418 ( 0.000 5.393 2.535) 5.959 3.443 ( 0.000 4.921 -0.847) 4.993 3.443 ( 0.000 4.921 0.847) 4.993 3.548 ( 0.000 5.301 -1.331) 5.465 3.548 ( 0.000 5.301 1.331) 5.465 3.655 ( 0.000 1.450 -0.455) 1.520 3.655 ( 0.000 1.450 0.455) 1.520 3.784 ( 0.000 0.565 -1.708) 1.799 3.784 ( 0.000 0.565 1.708) 1.799 3.874 ( 0.000 0.719 -1.206) 1.404 3.874 ( 0.000 0.719 1.206) 1.404 3.918 ( 0.000 0.691 -3.351) 3.422 3.918 ( 0.000 0.691 3.351) 3.422 4.029 ( 0.000 0.534 -1.882) 1.956 4.029 ( 0.000 0.534 1.882) 1.956 4.070 ( 0.000 0.824 -3.351) 3.451 4.070 ( 0.000 0.824 3.351) 3.451 4.114 ( 0.000 -1.242 -1.606) 2.030 4.114 ( 0.000 -1.242 1.606) 2.030 4.207 ( 0.000 0.394 -0.634) 0.746 4.207 ( 0.000 0.394 0.634) 0.746 4.224 ( 0.000 1.051 -4.993) 5.103 4.224 ( 0.000 1.051 4.993) 5.103 4.314 ( 0.000 0.442 -0.241) 0.503 4.314 ( 0.000 0.442 0.241) 0.503 4.380 ( 0.000 -1.481 -3.829) 4.105 4.380 ( 0.000 -1.481 3.829) 4.105 4.398 ( 0.000 -1.102 -4.197) 4.339 4.398 ( 0.000 -1.102 4.197) 4.339 4.501 ( 0.000 -1.921 -2.836) 3.425 4.501 ( 0.000 -1.921 2.836) 3.425 4.568 ( 0.000 0.947 -0.443) 1.045 4.568 ( 0.000 0.947 0.443) 1.045 4.602 ( 0.000 1.525 -0.941) 1.792 4.602 ( 0.000 1.525 0.941) 1.792 4.626 ( 0.000 -3.057 -1.026) 3.224 4.626 ( 0.000 -3.057 1.026) 3.224 4.652 ( 0.000 1.555 -0.143) 1.561 4.652 ( 0.000 1.555 0.143) 1.561 4.734 ( 0.000 2.684 -1.703) 3.178 4.734 ( 0.000 2.684 1.703) 3.178 4.745 ( 0.000 0.445 -2.401) 2.442 4.745 ( 0.000 0.445 2.401) 2.442 4.863 ( 0.000 1.506 -1.197) 1.924 4.863 ( 0.000 1.506 1.197) 1.924 4.891 ( 0.000 1.049 -0.287) 1.087 4.891 ( 0.000 1.049 0.287) 1.087 4.934 ( 0.000 -0.134 -1.746) 1.751 4.934 ( 0.000 -0.134 1.746) 1.751 5.010 ( 0.000 2.695 -0.754) 2.799 5.010 ( 0.000 2.695 0.754) 2.799 5.074 ( 0.000 -2.615 -0.527) 2.668 5.074 ( 0.000 -2.615 0.527) 2.668 5.131 ( 0.000 3.126 -1.844) 3.629 5.131 ( 0.000 3.126 1.844) 3.629 5.190 ( 0.000 3.075 -1.645) 3.487 5.190 ( 0.000 3.075 1.645) 3.487 5.243 ( 0.000 3.986 -0.139) 3.988 5.243 ( 0.000 3.986 0.139) 3.988 5.314 ( 0.000 -0.549 -2.994) 3.044 5.314 ( 0.000 -0.549 2.994) 3.044 5.343 ( 0.000 -0.643 -3.147) 3.212 5.343 ( 0.000 -0.643 3.147) 3.212 5.423 ( 0.000 -1.719 -3.215) 3.646 5.423 ( 0.000 -1.719 3.215) 3.646 5.498 ( 0.000 -2.052 -1.423) 2.496 5.498 ( 0.000 -2.052 1.423) 2.496 5.532 ( 0.000 -1.285 -1.168) 1.736 5.532 ( 0.000 -1.285 1.168) 1.736 5.554 ( 0.000 -2.290 -2.318) 3.258 5.554 ( 0.000 -2.290 2.318) 3.258 5.638 ( 0.000 -1.678 -1.380) 2.173 5.638 ( 0.000 -1.678 1.380) 2.173 5.817 ( 0.000 0.242 -0.725) 0.764 5.817 ( 0.000 0.242 0.725) 0.764 5.905 ( 0.000 -0.657 -3.960) 4.014 5.905 ( 0.000 -0.657 3.960) 4.014 6.066 ( 0.000 -0.503 -3.026) 3.068 6.066 ( 0.000 -0.503 3.026) 3.068 6.206 ( 0.000 -8.235 -1.838) 8.438 6.206 ( 0.000 -8.235 1.838) 8.438 6.303 ( 0.000 -1.654 -0.754) 1.817 6.303 ( 0.000 -1.654 0.754) 1.817 6.379 ( 0.000 -3.514 -0.333) 3.529 6.379 ( 0.000 -3.514 0.333) 3.529 ======================= Grid point 87 (29/42) ======================= q-point: ( 0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.714 ( 4.657 11.263 -3.315) 12.630 0.714 ( 4.657 11.263 3.315) 12.630 0.799 ( 4.063 10.489 -6.201) 12.845 0.799 ( 4.063 10.489 6.201) 12.845 0.989 ( -3.520 3.562 -2.411) 5.558 0.989 ( -3.520 3.562 2.411) 5.558 1.091 ( -6.739 1.992 -1.748) 7.241 1.091 ( -6.739 1.992 1.748) 7.241 1.197 ( 0.347 2.986 -1.308) 3.278 1.197 ( 0.347 2.986 1.308) 3.278 1.304 ( 0.090 5.535 -0.512) 5.559 1.304 ( 0.090 5.535 0.512) 5.559 1.358 ( -1.461 2.782 -3.012) 4.352 1.358 ( -1.461 2.782 3.012) 4.352 1.390 ( 2.245 7.591 -3.153) 8.521 1.390 ( 2.245 7.591 3.153) 8.521 1.500 ( -2.431 5.918 -2.885) 7.018 1.500 ( -2.431 5.918 2.885) 7.018 1.524 ( -1.140 6.895 -1.086) 7.072 1.524 ( -1.140 6.895 1.086) 7.072 1.598 ( 1.854 8.588 -3.190) 9.347 1.598 ( 1.854 8.588 3.190) 9.347 1.653 ( -0.400 1.003 -0.960) 1.445 1.653 ( -0.400 1.003 0.960) 1.445 1.721 ( 2.922 5.897 -1.363) 6.721 1.721 ( 2.922 5.897 1.363) 6.721 1.808 ( 0.473 5.922 -0.979) 6.021 1.808 ( 0.473 5.922 0.979) 6.021 1.824 ( 0.275 6.329 -1.374) 6.482 1.824 ( 0.275 6.329 1.374) 6.482 1.866 ( 3.028 5.677 -3.077) 7.132 1.866 ( 3.028 5.677 3.077) 7.132 1.962 ( -0.795 2.732 -1.421) 3.181 1.962 ( -0.795 2.732 1.421) 3.181 2.074 ( 1.148 0.316 -0.508) 1.295 2.074 ( 1.148 0.316 0.508) 1.295 2.116 ( -0.089 1.057 -0.572) 1.205 2.116 ( -0.089 1.057 0.572) 1.205 2.300 ( -3.614 1.540 -1.427) 4.179 2.300 ( -3.614 1.540 1.427) 4.179 2.330 ( 0.305 6.642 -1.010) 6.725 2.330 ( 0.305 6.642 1.010) 6.725 2.429 ( -2.925 6.417 -1.394) 7.189 2.429 ( -2.925 6.417 1.394) 7.189 2.494 ( 0.828 10.423 -0.767) 10.484 2.494 ( 0.828 10.423 0.767) 10.484 2.542 ( -1.454 10.360 -2.222) 10.695 2.542 ( -1.454 10.360 2.222) 10.695 2.614 ( 2.176 -0.737 -2.099) 3.112 2.614 ( 2.176 -0.737 2.099) 3.112 2.859 ( 0.669 -2.856 -0.898) 3.068 2.859 ( 0.669 -2.856 0.898) 3.068 2.975 ( 1.896 -0.221 -1.573) 2.473 2.975 ( 1.896 -0.221 1.573) 2.473 3.073 ( 0.757 0.582 -1.908) 2.134 3.073 ( 0.757 0.582 1.908) 2.134 3.300 ( -2.962 3.658 -0.800) 4.775 3.300 ( -2.962 3.658 0.800) 4.775 3.362 ( -5.112 4.819 -3.702) 7.941 3.362 ( -5.112 4.819 3.702) 7.941 3.459 ( 0.904 4.558 -0.685) 4.697 3.459 ( 0.904 4.558 0.685) 4.697 3.539 ( -0.773 4.900 -0.797) 5.024 3.539 ( -0.773 4.900 0.797) 5.024 3.673 ( 1.877 2.275 -3.587) 4.644 3.673 ( 1.877 2.275 3.587) 4.644 3.790 ( -0.366 0.606 -1.399) 1.568 3.790 ( -0.366 0.606 1.399) 1.568 3.868 ( -0.279 0.542 -1.299) 1.435 3.868 ( -0.279 0.542 1.299) 1.435 3.923 ( 1.027 -0.316 -2.518) 2.738 3.923 ( 1.027 -0.316 2.518) 2.738 4.038 ( 0.489 1.341 -3.056) 3.373 4.038 ( 0.489 1.341 3.056) 3.373 4.067 ( 0.517 -0.571 -1.652) 1.823 4.067 ( 0.517 -0.571 1.652) 1.823 4.120 ( -0.627 -0.849 -2.584) 2.792 4.120 ( -0.627 -0.849 2.584) 2.792 4.203 ( -0.361 0.288 -0.633) 0.784 4.203 ( -0.361 0.288 0.633) 0.784 4.246 ( 0.219 0.426 -1.624) 1.693 4.246 ( 0.219 0.426 1.624) 1.693 4.299 ( 0.743 0.330 -0.528) 0.970 4.299 ( 0.743 0.330 0.528) 0.970 4.389 ( 0.984 -0.822 -1.888) 2.282 4.389 ( 0.984 -0.822 1.888) 2.282 4.418 ( 1.326 -1.444 -2.892) 3.494 4.418 ( 1.326 -1.444 2.892) 3.494 4.531 ( 2.554 -1.882 -1.681) 3.590 4.531 ( 2.554 -1.882 1.681) 3.590 4.555 ( -0.157 0.350 -0.592) 0.705 4.555 ( -0.157 0.350 0.592) 0.705 4.602 ( -0.438 3.124 -2.424) 3.979 4.602 ( -0.438 3.124 2.424) 3.979 4.639 ( 1.254 -0.669 -1.018) 1.748 4.639 ( 1.254 -0.669 1.018) 1.748 4.685 ( 2.597 -1.177 -2.110) 3.547 4.685 ( 2.597 -1.177 2.110) 3.547 4.733 ( -0.617 -1.443 -0.443) 1.630 4.733 ( -0.617 -1.443 0.443) 1.630 4.762 ( 2.079 3.010 -2.723) 4.560 4.762 ( 2.079 3.010 2.723) 4.560 4.856 ( -1.009 1.204 -0.394) 1.619 4.856 ( -1.009 1.204 0.394) 1.619 4.876 ( -1.180 1.263 -0.921) 1.958 4.876 ( -1.180 1.263 0.921) 1.958 4.924 ( -1.166 -0.035 -1.685) 2.050 4.924 ( -1.166 -0.035 1.685) 2.050 5.022 ( 1.429 2.472 -0.611) 2.920 5.022 ( 1.429 2.472 0.611) 2.920 5.080 ( 0.408 -1.057 -2.322) 2.583 5.080 ( 0.408 -1.057 2.322) 2.583 5.130 ( -0.004 2.385 -2.491) 3.449 5.130 ( -0.004 2.385 2.491) 3.449 5.177 ( -1.611 3.411 -1.224) 3.966 5.177 ( -1.611 3.411 1.224) 3.966 5.230 ( -1.532 2.963 -1.099) 3.512 5.230 ( -1.532 2.963 1.099) 3.512 5.312 ( 1.023 2.296 -1.277) 2.819 5.312 ( 1.023 2.296 1.277) 2.819 5.341 ( -0.669 -2.619 -0.758) 2.807 5.341 ( -0.669 -2.619 0.758) 2.807 5.412 ( -1.345 -1.153 -3.579) 3.994 5.412 ( -1.345 -1.153 3.579) 3.994 5.476 ( -1.618 -0.376 -1.398) 2.171 5.476 ( -1.618 -0.376 1.398) 2.171 5.532 ( 0.121 -4.867 -0.837) 4.940 5.532 ( 0.121 -4.867 0.837) 4.940 5.586 ( 2.665 -0.462 -2.093) 3.420 5.586 ( 2.665 -0.462 2.093) 3.420 5.642 ( 0.725 -1.064 -1.373) 1.882 5.642 ( 0.725 -1.064 1.373) 1.882 5.813 ( -0.362 0.133 -0.430) 0.578 5.813 ( -0.362 0.133 0.430) 0.578 5.881 ( -2.604 0.710 -3.362) 4.311 5.881 ( -2.604 0.710 3.362) 4.311 6.103 ( 3.273 -2.239 -2.683) 4.788 6.103 ( 3.273 -2.239 2.683) 4.788 6.201 ( -0.266 -7.000 -1.759) 7.223 6.201 ( -0.266 -7.000 1.759) 7.223 6.294 ( -0.754 -2.188 -1.667) 2.852 6.294 ( -0.754 -2.188 1.667) 2.852 6.353 ( -2.525 -3.458 -0.546) 4.316 6.353 ( -2.525 -3.458 0.546) 4.316 ======================= Grid point 89 (30/42) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.790 ( -0.000 8.496 -0.000) 8.496 0.790 ( 0.000 8.496 0.000) 8.496 0.844 ( 0.000 8.683 0.000) 8.683 0.844 ( 0.000 8.683 0.000) 8.683 0.954 ( -0.000 3.436 0.000) 3.436 0.954 ( 0.000 3.436 0.000) 3.436 0.987 ( -0.000 5.457 0.000) 5.457 0.987 ( 0.000 5.457 0.000) 5.457 1.210 ( 0.000 2.764 0.000) 2.764 1.210 ( 0.000 2.764 0.000) 2.764 1.318 ( -0.000 4.824 -0.000) 4.824 1.318 ( 0.000 4.824 -0.000) 4.824 1.319 ( -0.000 2.201 0.000) 2.201 1.319 ( 0.000 2.201 0.000) 2.201 1.434 ( 0.000 9.320 -0.000) 9.320 1.434 ( 0.000 9.320 0.000) 9.320 1.456 ( -0.000 6.075 -0.000) 6.075 1.456 ( -0.000 6.075 0.000) 6.075 1.513 ( 0.000 3.827 0.000) 3.827 1.513 ( 0.000 3.827 0.000) 3.827 1.624 ( 0.000 8.178 0.000) 8.178 1.624 ( 0.000 8.178 0.000) 8.178 1.646 ( 0.000 1.522 0.000) 1.522 1.646 ( 0.000 1.522 0.000) 1.522 1.760 ( -0.000 6.359 0.000) 6.359 1.760 ( 0.000 6.359 0.000) 6.359 1.794 ( 0.000 11.374 0.000) 11.374 1.794 ( 0.000 11.374 0.000) 11.374 1.819 ( -0.000 3.701 0.000) 3.701 1.819 ( 0.000 3.701 0.000) 3.701 1.904 ( 0.000 3.875 0.000) 3.875 1.904 ( 0.000 3.875 0.000) 3.875 1.975 ( 0.000 3.205 0.000) 3.205 1.975 ( 0.000 3.205 0.000) 3.205 2.097 ( 0.000 0.617 0.000) 0.617 2.097 ( 0.000 0.617 0.000) 0.617 2.100 ( -0.000 0.534 -0.000) 0.534 2.100 ( 0.000 0.534 0.000) 0.534 2.246 ( 0.000 1.466 -0.000) 1.466 2.246 ( 0.000 1.466 0.000) 1.466 2.370 ( 0.000 4.729 -0.000) 4.729 2.370 ( -0.000 4.729 0.000) 4.729 2.370 ( -0.000 7.586 -0.000) 7.586 2.370 ( 0.000 7.586 0.000) 7.586 2.508 ( 0.000 7.420 0.000) 7.420 2.508 ( 0.000 7.420 0.000) 7.420 2.519 ( -0.000 14.316 0.000) 14.316 2.519 ( 0.000 14.316 0.000) 14.316 2.635 ( 0.000 -1.871 0.000) 1.871 2.635 ( 0.000 -1.871 0.000) 1.871 2.867 ( 0.000 -2.819 0.000) 2.819 2.867 ( 0.000 -2.819 0.000) 2.819 3.004 ( 0.000 0.883 0.000) 0.883 3.004 ( 0.000 0.883 0.000) 0.883 3.079 ( 0.000 0.497 0.000) 0.497 3.079 ( 0.000 0.497 0.000) 0.497 3.283 ( -0.000 5.540 -0.000) 5.540 3.283 ( -0.000 5.540 0.000) 5.540 3.288 ( 0.000 3.029 -0.000) 3.029 3.288 ( 0.000 3.029 0.000) 3.029 3.467 ( -0.000 4.503 0.000) 4.503 3.467 ( 0.000 4.503 0.000) 4.503 3.531 ( 0.000 4.556 0.000) 4.556 3.531 ( 0.000 4.556 0.000) 4.556 3.700 ( -0.000 3.319 0.000) 3.319 3.700 ( 0.000 3.319 0.000) 3.319 3.774 ( -0.000 0.357 -0.000) 0.357 3.774 ( 0.000 0.357 0.000) 0.357 3.869 ( 0.000 -1.178 0.000) 1.178 3.869 ( 0.000 -1.178 0.000) 1.178 3.939 ( 0.000 0.693 0.000) 0.693 3.939 ( 0.000 0.693 0.000) 0.693 4.057 ( 0.000 -0.911 0.000) 0.911 4.057 ( 0.000 -0.911 0.000) 0.911 4.080 ( 0.000 -0.778 -0.000) 0.778 4.080 ( 0.000 -0.778 0.000) 0.778 4.086 ( -0.000 0.725 -0.000) 0.725 4.086 ( 0.000 0.725 0.000) 0.725 4.201 ( 0.000 -0.540 0.000) 0.540 4.201 ( 0.000 -0.540 0.000) 0.540 4.235 ( 0.000 2.446 0.000) 2.446 4.235 ( 0.000 2.446 0.000) 2.446 4.321 ( 0.000 -0.802 0.000) 0.802 4.321 ( 0.000 -0.802 0.000) 0.802 4.405 ( 0.000 -0.403 -0.000) 0.403 4.405 ( 0.000 -0.403 0.000) 0.403 4.428 ( 0.000 -2.150 0.000) 2.150 4.428 ( 0.000 -2.150 0.000) 2.150 4.546 ( 0.000 0.011 0.000) 0.011 4.546 ( 0.000 0.011 0.000) 0.011 4.570 ( 0.000 2.497 0.000) 2.497 4.570 ( 0.000 2.497 0.000) 2.497 4.606 ( -0.000 -0.860 0.000) 0.860 4.606 ( -0.000 -0.860 0.000) 0.860 4.654 ( 0.000 -0.212 0.000) 0.212 4.654 ( 0.000 -0.212 0.000) 0.212 4.702 ( 0.000 -0.882 0.000) 0.882 4.702 ( 0.000 -0.882 0.000) 0.882 4.727 ( 0.000 -3.173 -0.000) 3.173 4.727 ( 0.000 -3.173 0.000) 3.173 4.804 ( 0.000 3.367 -0.000) 3.367 4.804 ( 0.000 3.367 0.000) 3.367 4.820 ( -0.000 0.737 0.000) 0.737 4.820 ( 0.000 0.737 0.000) 0.737 4.873 ( -0.000 1.387 -0.000) 1.387 4.873 ( 0.000 1.387 0.000) 1.387 4.905 ( 0.000 0.033 0.000) 0.033 4.905 ( 0.000 0.033 0.000) 0.033 5.048 ( 0.000 1.514 0.000) 1.514 5.048 ( 0.000 1.514 0.000) 1.514 5.082 ( 0.000 1.207 0.000) 1.207 5.082 ( 0.000 1.207 0.000) 1.207 5.135 ( -0.000 4.798 -0.000) 4.798 5.135 ( -0.000 4.798 0.000) 4.798 5.144 ( 0.000 1.082 -0.000) 1.082 5.144 ( 0.000 1.082 0.000) 1.082 5.216 ( 0.000 1.186 0.000) 1.186 5.216 ( 0.000 1.186 0.000) 1.186 5.318 ( -0.000 0.505 0.000) 0.505 5.318 ( -0.000 0.505 0.000) 0.505 5.352 ( 0.000 1.915 -0.000) 1.915 5.352 ( -0.000 1.915 0.000) 1.915 5.383 ( 0.000 -1.328 0.000) 1.328 5.383 ( -0.000 -1.328 0.000) 1.328 5.460 ( 0.000 -0.778 0.000) 0.778 5.460 ( 0.000 -0.778 0.000) 0.778 5.535 ( 0.000 -5.238 0.000) 5.238 5.535 ( 0.000 -5.238 0.000) 5.238 5.617 ( 0.000 -0.604 -0.000) 0.604 5.617 ( 0.000 -0.604 0.000) 0.604 5.654 ( -0.000 -1.214 0.000) 1.214 5.654 ( 0.000 -1.214 0.000) 1.214 5.817 ( 0.000 0.341 0.000) 0.341 5.817 ( 0.000 0.341 0.000) 0.341 5.837 ( -0.000 2.072 -0.000) 2.072 5.837 ( 0.000 2.072 0.000) 2.072 6.143 ( 0.000 -3.733 -0.000) 3.733 6.143 ( 0.000 -3.733 0.000) 3.733 6.200 ( -0.000 -6.041 0.000) 6.041 6.200 ( 0.000 -6.041 0.000) 6.041 6.288 ( 0.000 -2.692 0.000) 2.692 6.288 ( 0.000 -2.692 0.000) 2.692 6.318 ( 0.000 -3.148 0.000) 3.148 6.318 ( 0.000 -3.148 0.000) 3.148 ======================= Grid point 95 (31/42) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.945 ( 0.000 12.830 -2.260) 13.027 0.945 ( 0.000 12.830 2.260) 13.027 0.988 ( 0.000 11.116 -2.799) 11.463 0.988 ( 0.000 11.116 2.799) 11.463 1.097 ( 0.000 5.788 -1.397) 5.954 1.097 ( 0.000 5.788 1.397) 5.954 1.206 ( 0.000 2.618 -2.549) 3.654 1.206 ( 0.000 2.618 2.549) 3.654 1.273 ( 0.000 3.207 -2.708) 4.198 1.273 ( 0.000 3.207 2.708) 4.198 1.401 ( 0.000 6.014 -2.722) 6.602 1.401 ( 0.000 6.014 2.722) 6.602 1.434 ( 0.000 3.610 -0.670) 3.671 1.434 ( 0.000 3.610 0.670) 3.671 1.470 ( 0.000 3.649 -4.968) 6.164 1.470 ( 0.000 3.649 4.968) 6.164 1.565 ( 0.000 1.523 -1.252) 1.971 1.565 ( 0.000 1.523 1.252) 1.971 1.615 ( 0.000 -2.277 -1.612) 2.790 1.615 ( 0.000 -2.277 1.612) 2.790 1.674 ( 0.000 5.030 -1.315) 5.199 1.674 ( 0.000 5.030 1.315) 5.199 1.750 ( 0.000 3.130 -1.072) 3.308 1.750 ( 0.000 3.130 1.072) 3.308 1.782 ( 0.000 5.277 -1.277) 5.429 1.782 ( 0.000 5.277 1.277) 5.429 1.888 ( 0.000 4.818 -2.549) 5.451 1.888 ( 0.000 4.818 2.549) 5.451 1.934 ( 0.000 5.393 -1.579) 5.619 1.934 ( 0.000 5.393 1.579) 5.619 1.987 ( 0.000 5.027 -1.040) 5.134 1.987 ( 0.000 5.027 1.040) 5.134 2.037 ( 0.000 2.045 -5.002) 5.404 2.037 ( 0.000 2.045 5.002) 5.404 2.098 ( 0.000 4.834 -0.364) 4.848 2.098 ( 0.000 4.834 0.364) 4.848 2.176 ( 0.000 4.047 -3.691) 5.477 2.176 ( 0.000 4.047 3.691) 5.477 2.359 ( 0.000 -0.057 -2.278) 2.278 2.359 ( 0.000 -0.057 2.278) 2.278 2.476 ( 0.000 7.243 -1.357) 7.369 2.476 ( 0.000 7.243 1.357) 7.369 2.530 ( 0.000 1.365 -1.570) 2.080 2.530 ( 0.000 1.365 1.570) 2.080 2.588 ( 0.000 3.362 -1.035) 3.518 2.588 ( 0.000 3.362 1.035) 3.518 2.715 ( 0.000 10.706 -1.943) 10.881 2.715 ( 0.000 10.706 1.943) 10.881 2.774 ( 0.000 2.204 -0.979) 2.412 2.774 ( 0.000 2.204 0.979) 2.412 2.859 ( 0.000 8.391 -1.385) 8.504 2.859 ( 0.000 8.391 1.385) 8.504 2.964 ( 0.000 3.755 -0.221) 3.761 2.964 ( 0.000 3.755 0.221) 3.761 3.088 ( 0.000 3.064 -0.321) 3.081 3.088 ( 0.000 3.064 0.321) 3.081 3.406 ( 0.000 3.047 -1.581) 3.433 3.406 ( 0.000 3.047 1.581) 3.433 3.523 ( 0.000 4.354 -0.436) 4.376 3.523 ( 0.000 4.354 0.436) 4.376 3.561 ( 0.000 7.644 -0.434) 7.656 3.561 ( 0.000 7.644 0.434) 7.656 3.661 ( 0.000 4.938 -2.105) 5.367 3.661 ( 0.000 4.938 2.105) 5.367 3.714 ( 0.000 5.978 -0.842) 6.037 3.714 ( 0.000 5.978 0.842) 6.037 3.826 ( 0.000 2.829 -0.831) 2.949 3.826 ( 0.000 2.829 0.831) 2.949 3.894 ( 0.000 1.169 -0.264) 1.198 3.894 ( 0.000 1.169 0.264) 1.198 3.949 ( 0.000 0.808 -2.664) 2.784 3.949 ( 0.000 0.808 2.664) 2.784 4.007 ( 0.000 -0.377 -0.777) 0.863 4.007 ( 0.000 -0.377 0.777) 0.863 4.086 ( 0.000 -1.291 -1.199) 1.762 4.086 ( 0.000 -1.291 1.199) 1.762 4.146 ( 0.000 4.387 -3.722) 5.753 4.146 ( 0.000 4.387 3.722) 5.753 4.190 ( 0.000 -1.000 -2.483) 2.677 4.190 ( 0.000 -1.000 2.483) 2.677 4.249 ( 0.000 1.202 -4.095) 4.267 4.249 ( 0.000 1.202 4.095) 4.267 4.323 ( 0.000 -0.117 -0.716) 0.725 4.323 ( 0.000 -0.117 0.716) 0.725 4.362 ( 0.000 0.297 -1.803) 1.828 4.362 ( 0.000 0.297 1.803) 1.828 4.383 ( 0.000 -0.787 -2.764) 2.874 4.383 ( 0.000 -0.787 2.764) 2.874 4.451 ( 0.000 -2.909 -1.876) 3.462 4.451 ( 0.000 -2.909 1.876) 3.462 4.530 ( 0.000 -1.863 -1.946) 2.694 4.530 ( 0.000 -1.863 1.946) 2.694 4.578 ( 0.000 -1.384 -1.317) 1.911 4.578 ( 0.000 -1.384 1.317) 1.911 4.623 ( 0.000 0.794 -0.547) 0.964 4.623 ( 0.000 0.794 0.547) 0.964 4.697 ( 0.000 1.557 -2.409) 2.868 4.697 ( 0.000 1.557 2.409) 2.868 4.745 ( 0.000 0.171 -1.665) 1.674 4.745 ( 0.000 0.171 1.665) 1.674 4.774 ( 0.000 0.843 -3.076) 3.189 4.774 ( 0.000 0.843 3.076) 3.189 4.851 ( 0.000 -2.093 -0.259) 2.109 4.851 ( 0.000 -2.093 0.259) 2.109 4.877 ( 0.000 -2.217 -1.676) 2.780 4.877 ( 0.000 -2.217 1.676) 2.780 4.937 ( 0.000 -0.030 -0.445) 0.446 4.937 ( 0.000 -0.030 0.445) 0.446 5.014 ( 0.000 -1.001 -4.892) 4.993 5.014 ( 0.000 -1.001 4.892) 4.993 5.083 ( 0.000 0.861 -2.663) 2.799 5.083 ( 0.000 0.861 2.663) 2.799 5.159 ( 0.000 -1.516 -0.402) 1.568 5.159 ( 0.000 -1.516 0.402) 1.568 5.185 ( 0.000 -0.743 -1.983) 2.118 5.185 ( 0.000 -0.743 1.983) 2.118 5.276 ( 0.000 0.461 -1.243) 1.326 5.276 ( 0.000 0.461 1.243) 1.326 5.319 ( 0.000 0.817 -2.852) 2.966 5.319 ( 0.000 0.817 2.852) 2.966 5.362 ( 0.000 -0.028 -4.423) 4.423 5.362 ( 0.000 -0.028 4.423) 4.423 5.401 ( 0.000 -4.961 -1.128) 5.088 5.401 ( 0.000 -4.961 1.128) 5.088 5.431 ( 0.000 1.231 -1.270) 1.769 5.431 ( 0.000 1.231 1.270) 1.769 5.475 ( 0.000 -1.558 -2.299) 2.778 5.475 ( 0.000 -1.558 2.299) 2.778 5.542 ( 0.000 -0.432 -1.447) 1.510 5.542 ( 0.000 -0.432 1.447) 1.510 5.655 ( 0.000 1.603 -0.829) 1.805 5.655 ( 0.000 1.603 0.829) 1.805 5.837 ( 0.000 -0.295 -0.767) 0.822 5.837 ( 0.000 -0.295 0.767) 0.822 5.901 ( 0.000 1.022 -2.132) 2.364 5.901 ( 0.000 1.022 2.132) 2.364 6.046 ( 0.000 -4.035 -0.222) 4.041 6.046 ( 0.000 -4.035 0.222) 4.041 6.072 ( 0.000 -1.340 -1.572) 2.065 6.072 ( 0.000 -1.340 1.572) 2.065 6.264 ( 0.000 -2.016 -0.557) 2.091 6.264 ( 0.000 -2.016 0.557) 2.091 6.353 ( 0.000 0.156 -0.595) 0.615 6.353 ( 0.000 0.156 0.595) 0.615 ======================= Grid point 97 (32/42) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.939 ( 0.599 10.581 -0.788) 10.627 0.939 ( 0.599 10.581 0.788) 10.627 1.020 ( 2.147 11.167 -1.171) 11.432 1.020 ( 2.147 11.167 1.171) 11.432 1.086 ( -1.775 5.894 -1.884) 6.437 1.086 ( -1.775 5.894 1.884) 6.437 1.145 ( -4.545 3.910 -1.536) 6.189 1.145 ( -4.545 3.910 1.536) 6.189 1.275 ( 0.776 4.224 -1.626) 4.592 1.275 ( 0.776 4.224 1.626) 4.592 1.389 ( -1.774 4.337 -2.178) 5.167 1.389 ( -1.774 4.337 2.178) 5.167 1.427 ( -0.552 4.145 -1.586) 4.472 1.427 ( -0.552 4.145 1.586) 4.472 1.507 ( 3.360 4.571 -4.770) 7.412 1.507 ( 3.360 4.571 4.770) 7.412 1.566 ( -0.569 2.371 -1.485) 2.855 1.566 ( -0.569 2.371 1.485) 2.855 1.621 ( 0.181 1.307 -4.531) 4.719 1.621 ( 0.181 1.307 4.531) 4.719 1.659 ( -0.522 2.552 -2.026) 3.300 1.659 ( -0.522 2.552 2.026) 3.300 1.745 ( -2.289 3.015 -2.407) 4.486 1.745 ( -2.289 3.015 2.407) 4.486 1.789 ( 3.128 2.484 -0.536) 4.030 1.789 ( 3.128 2.484 0.536) 4.030 1.909 ( 0.063 4.204 -1.348) 4.415 1.909 ( 0.063 4.204 1.348) 4.415 1.944 ( 2.156 5.854 -0.925) 6.306 1.944 ( 2.156 5.854 0.925) 6.306 1.994 ( 0.194 5.388 -1.226) 5.529 1.994 ( 0.194 5.388 1.226) 5.529 2.047 ( 0.950 2.737 -3.970) 4.915 2.047 ( 0.950 2.737 3.970) 4.915 2.109 ( 1.438 4.227 -1.045) 4.586 2.109 ( 1.438 4.227 1.045) 4.586 2.167 ( -0.988 3.654 -2.192) 4.374 2.167 ( -0.988 3.654 2.192) 4.374 2.309 ( -4.330 -0.073 -2.162) 4.841 2.309 ( -4.330 -0.073 2.162) 4.841 2.471 ( -0.253 7.013 -1.290) 7.135 2.471 ( -0.253 7.013 1.290) 7.135 2.521 ( -1.479 2.818 -1.134) 3.378 2.521 ( -1.479 2.818 1.134) 3.378 2.596 ( 0.871 1.290 -0.508) 1.637 2.596 ( 0.871 1.290 0.508) 1.637 2.714 ( -0.108 11.208 -1.454) 11.302 2.714 ( -0.108 11.208 1.454) 11.302 2.762 ( -1.002 3.081 -1.348) 3.509 2.762 ( -1.002 3.081 1.348) 3.509 2.877 ( 1.597 8.944 -1.315) 9.180 2.877 ( 1.597 8.944 1.315) 9.180 2.996 ( 3.200 3.470 -0.644) 4.764 2.996 ( 3.200 3.470 0.644) 4.764 3.102 ( 0.954 2.744 -0.438) 2.938 3.102 ( 0.954 2.744 0.438) 2.938 3.387 ( -1.444 4.609 -0.597) 4.867 3.387 ( -1.444 4.609 0.597) 4.867 3.474 ( -5.155 6.015 -2.352) 8.264 3.474 ( -5.155 6.015 2.352) 8.264 3.551 ( 0.025 5.317 -0.412) 5.333 3.551 ( 0.025 5.317 0.412) 5.333 3.656 ( -0.712 6.525 -1.285) 6.688 3.656 ( -0.712 6.525 1.285) 6.688 3.735 ( 2.076 4.503 -1.753) 5.260 3.735 ( 2.076 4.503 1.753) 5.260 3.825 ( -0.614 2.412 -2.263) 3.364 3.825 ( -0.614 2.412 2.263) 3.364 3.895 ( -0.916 1.631 -0.766) 2.022 3.895 ( -0.916 1.631 0.766) 2.022 3.933 ( -0.040 0.716 -3.655) 3.725 3.933 ( -0.040 0.716 3.655) 3.725 4.007 ( 0.284 -2.005 -0.615) 2.116 4.007 ( 0.284 -2.005 0.615) 2.116 4.086 ( -0.653 -0.925 -2.163) 2.441 4.086 ( -0.653 -0.925 2.163) 2.441 4.144 ( 0.183 3.859 -3.023) 4.906 4.144 ( 0.183 3.859 3.023) 4.906 4.198 ( -0.038 -0.239 -2.588) 2.599 4.198 ( -0.038 -0.239 2.588) 2.599 4.266 ( 1.807 1.375 -3.622) 4.275 4.266 ( 1.807 1.375 3.622) 4.275 4.305 ( -1.012 0.348 -0.880) 1.385 4.305 ( -1.012 0.348 0.880) 1.385 4.376 ( 1.436 -0.156 -2.235) 2.661 4.376 ( 1.436 -0.156 2.235) 2.661 4.398 ( 0.745 -0.928 -3.919) 4.096 4.398 ( 0.745 -0.928 3.919) 4.096 4.479 ( 2.812 -2.923 -2.047) 4.543 4.479 ( 2.812 -2.923 2.047) 4.543 4.525 ( -0.182 -1.582 -2.008) 2.562 4.525 ( -0.182 -1.582 2.008) 2.562 4.612 ( 2.546 -1.108 -1.048) 2.968 4.612 ( 2.546 -1.108 1.048) 2.968 4.637 ( 1.304 -0.425 -2.353) 2.723 4.637 ( 1.304 -0.425 2.353) 2.723 4.686 ( -1.214 1.880 -1.869) 2.915 4.686 ( -1.214 1.880 1.869) 2.915 4.722 ( -1.816 -0.023 -0.376) 1.855 4.722 ( -1.816 -0.023 0.376) 1.855 4.789 ( 0.774 -0.235 -1.809) 1.981 4.789 ( 0.774 -0.235 1.809) 1.981 4.853 ( 1.020 -1.809 -2.681) 3.392 4.853 ( 1.020 -1.809 2.681) 3.392 4.869 ( -0.888 -1.002 -1.974) 2.386 4.869 ( -0.888 -1.002 1.974) 2.386 4.927 ( -1.252 -0.306 -1.473) 1.957 4.927 ( -1.252 -0.306 1.473) 1.957 5.029 ( 1.573 -1.476 -3.037) 3.725 5.029 ( 1.573 -1.476 3.037) 3.725 5.091 ( 0.797 1.347 -2.325) 2.803 5.091 ( 0.797 1.347 2.325) 2.803 5.167 ( -0.218 1.199 -0.937) 1.537 5.167 ( -0.218 1.199 0.937) 1.537 5.184 ( 0.258 -3.105 -1.227) 3.349 5.184 ( 0.258 -3.105 1.227) 3.349 5.251 ( -2.367 0.051 -1.373) 2.737 5.251 ( -2.367 0.051 1.373) 2.737 5.289 ( -1.643 -0.639 -1.977) 2.649 5.289 ( -1.643 -0.639 1.977) 2.649 5.367 ( 0.166 0.515 -3.102) 3.149 5.367 ( 0.166 0.515 3.102) 3.149 5.400 ( -0.234 -1.927 -3.025) 3.594 5.400 ( -0.234 -1.927 3.025) 3.594 5.427 ( -0.106 -1.699 -2.228) 2.804 5.427 ( -0.106 -1.699 2.228) 2.804 5.471 ( -0.833 -0.434 -1.583) 1.840 5.471 ( -0.833 -0.434 1.583) 1.840 5.559 ( 1.950 -1.079 -1.962) 2.969 5.559 ( 1.950 -1.079 1.962) 2.969 5.662 ( 0.230 1.371 -0.788) 1.598 5.662 ( 0.230 1.371 0.788) 1.598 5.831 ( 0.143 -0.232 -1.512) 1.536 5.831 ( 0.143 -0.232 1.512) 1.536 5.898 ( -0.958 1.739 -3.410) 3.946 5.898 ( -0.958 1.739 3.410) 3.946 6.057 ( 1.162 -3.031 -0.706) 3.322 6.057 ( 1.162 -3.031 0.706) 3.322 6.095 ( 2.152 -1.961 -1.778) 3.411 6.095 ( 2.152 -1.961 1.778) 3.411 6.254 ( -0.913 -1.794 -0.348) 2.042 6.254 ( -0.913 -1.794 0.348) 2.042 6.324 ( -2.812 -0.037 -0.569) 2.869 6.324 ( -2.812 -0.037 0.569) 2.869 ======================= Grid point 99 (33/42) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 0.000 8.219 -0.000) 8.219 0.961 ( 0.000 8.219 0.000) 8.219 1.036 ( 0.000 8.929 0.000) 8.929 1.036 ( 0.000 8.929 0.000) 8.929 1.048 ( 0.000 7.151 0.000) 7.151 1.048 ( 0.000 7.151 0.000) 7.151 1.107 ( 0.000 6.129 0.000) 6.129 1.107 ( 0.000 6.129 0.000) 6.129 1.292 ( -0.000 6.043 0.000) 6.043 1.292 ( 0.000 6.043 0.000) 6.043 1.359 ( 0.000 1.910 0.000) 1.910 1.359 ( 0.000 1.910 0.000) 1.910 1.425 ( 0.000 6.186 0.000) 6.186 1.425 ( 0.000 6.186 0.000) 6.186 1.556 ( -0.000 3.205 -0.000) 3.205 1.556 ( 0.000 3.205 0.000) 3.205 1.558 ( 0.000 4.127 -0.000) 4.127 1.558 ( 0.000 4.127 0.000) 4.127 1.597 ( -0.000 3.997 -0.000) 3.997 1.597 ( 0.000 3.997 0.000) 3.997 1.668 ( -0.000 1.349 0.000) 1.349 1.668 ( 0.000 1.349 0.000) 1.349 1.717 ( -0.000 0.934 -0.000) 0.934 1.717 ( 0.000 0.934 -0.000) 0.934 1.837 ( 0.000 2.236 0.000) 2.236 1.837 ( 0.000 2.236 0.000) 2.236 1.898 ( 0.000 3.590 0.000) 3.590 1.898 ( 0.000 3.590 0.000) 3.590 1.980 ( 0.000 6.709 -0.000) 6.709 1.980 ( 0.000 6.709 0.000) 6.709 1.987 ( -0.000 4.935 0.000) 4.935 1.987 ( -0.000 4.935 0.000) 4.935 2.055 ( 0.000 2.682 0.000) 2.682 2.055 ( 0.000 2.682 0.000) 2.682 2.141 ( 0.000 3.643 -0.000) 3.643 2.141 ( 0.000 3.643 0.000) 3.643 2.145 ( -0.000 3.225 -0.000) 3.225 2.145 ( -0.000 3.225 0.000) 3.225 2.258 ( 0.000 0.366 -0.000) 0.366 2.258 ( 0.000 0.366 0.000) 0.366 2.472 ( 0.000 5.660 -0.000) 5.660 2.472 ( 0.000 5.660 0.000) 5.660 2.497 ( 0.000 4.546 0.000) 4.546 2.497 ( 0.000 4.546 0.000) 4.546 2.606 ( 0.000 0.079 0.000) 0.079 2.606 ( 0.000 0.079 0.000) 0.079 2.713 ( 0.000 12.076 0.000) 12.076 2.713 ( 0.000 12.076 0.000) 12.076 2.751 ( 0.000 3.246 0.000) 3.246 2.751 ( 0.000 3.246 0.000) 3.246 2.895 ( 0.000 9.387 0.000) 9.387 2.895 ( 0.000 9.387 0.000) 9.387 3.044 ( 0.000 3.404 0.000) 3.404 3.044 ( 0.000 3.404 0.000) 3.404 3.103 ( -0.000 2.466 0.000) 2.466 3.103 ( 0.000 2.466 0.000) 2.466 3.388 ( -0.000 6.833 -0.000) 6.833 3.388 ( -0.000 6.833 0.000) 6.833 3.397 ( 0.000 5.575 -0.000) 5.575 3.397 ( 0.000 5.575 0.000) 5.575 3.553 ( 0.000 4.759 0.000) 4.759 3.553 ( 0.000 4.759 0.000) 4.759 3.647 ( 0.000 7.132 0.000) 7.132 3.647 ( 0.000 7.132 0.000) 7.132 3.769 ( 0.000 3.200 -0.000) 3.200 3.769 ( 0.000 3.200 0.000) 3.200 3.803 ( -0.000 2.578 -0.000) 2.578 3.803 ( 0.000 2.578 0.000) 2.578 3.878 ( 0.000 2.094 -0.000) 2.094 3.878 ( 0.000 2.094 0.000) 2.094 3.945 ( 0.000 -0.598 0.000) 0.598 3.945 ( 0.000 -0.598 0.000) 0.598 4.014 ( 0.000 -2.482 0.000) 2.482 4.014 ( 0.000 -2.482 0.000) 2.482 4.072 ( 0.000 -0.300 -0.000) 0.300 4.072 ( 0.000 -0.300 0.000) 0.300 4.147 ( 0.000 4.257 -0.000) 4.257 4.147 ( 0.000 4.257 0.000) 4.257 4.193 ( 0.000 -0.482 0.000) 0.482 4.193 ( 0.000 -0.482 0.000) 0.482 4.276 ( -0.000 1.848 0.000) 1.848 4.276 ( 0.000 1.848 0.000) 1.848 4.310 ( 0.000 0.268 -0.000) 0.268 4.310 ( 0.000 0.268 0.000) 0.268 4.392 ( 0.000 -1.475 0.000) 1.475 4.392 ( 0.000 -1.475 0.000) 1.475 4.403 ( -0.000 0.192 -0.000) 0.192 4.403 ( 0.000 0.192 -0.000) 0.192 4.519 ( 0.000 -1.524 0.000) 1.524 4.519 ( 0.000 -1.524 0.000) 1.524 4.523 ( -0.000 -3.562 -0.000) 3.562 4.523 ( 0.000 -3.562 0.000) 3.562 4.635 ( -0.000 -1.035 -0.000) 1.035 4.635 ( 0.000 -1.035 0.000) 1.035 4.655 ( 0.000 -0.846 -0.000) 0.846 4.655 ( 0.000 -0.846 0.000) 0.846 4.669 ( 0.000 1.436 -0.000) 1.436 4.669 ( 0.000 1.436 0.000) 1.436 4.697 ( -0.000 0.018 -0.000) 0.018 4.697 ( 0.000 0.018 0.000) 0.018 4.802 ( 0.000 -1.681 0.000) 1.681 4.802 ( 0.000 -1.681 0.000) 1.681 4.849 ( 0.000 0.813 0.000) 0.813 4.849 ( 0.000 0.813 0.000) 0.813 4.890 ( 0.000 -0.357 -0.000) 0.357 4.890 ( -0.000 -0.357 0.000) 0.357 4.895 ( -0.000 -1.524 -0.000) 1.524 4.895 ( 0.000 -1.524 0.000) 1.524 5.052 ( 0.000 -1.725 -0.000) 1.725 5.052 ( 0.000 -1.725 -0.000) 1.725 5.107 ( 0.000 1.395 -0.000) 1.395 5.107 ( 0.000 1.395 0.000) 1.395 5.141 ( -0.000 -0.241 0.000) 0.241 5.141 ( -0.000 -0.241 0.000) 0.241 5.192 ( 0.000 -0.390 0.000) 0.390 5.192 ( 0.000 -0.390 0.000) 0.390 5.229 ( 0.000 0.306 0.000) 0.306 5.229 ( 0.000 0.306 0.000) 0.306 5.273 ( 0.000 -2.222 0.000) 2.222 5.273 ( 0.000 -2.222 0.000) 2.222 5.379 ( 0.000 -1.209 -0.000) 1.209 5.379 ( 0.000 -1.209 0.000) 1.209 5.386 ( -0.000 0.558 -0.000) 0.558 5.386 ( -0.000 0.558 0.000) 0.558 5.429 ( 0.000 -3.313 -0.000) 3.313 5.429 ( -0.000 -3.313 0.000) 3.313 5.458 ( 0.000 0.877 -0.000) 0.877 5.458 ( 0.000 0.877 0.000) 0.877 5.588 ( 0.000 -1.601 0.000) 1.601 5.588 ( 0.000 -1.601 0.000) 1.601 5.656 ( 0.000 0.541 0.000) 0.541 5.656 ( 0.000 0.541 0.000) 0.541 5.853 ( 0.000 -0.217 -0.000) 0.217 5.853 ( 0.000 -0.217 0.000) 0.217 5.869 ( -0.000 3.010 -0.000) 3.010 5.869 ( -0.000 3.010 0.000) 3.010 6.073 ( 0.000 -2.722 -0.000) 2.722 6.073 ( 0.000 -2.722 0.000) 2.722 6.123 ( -0.000 -1.669 0.000) 1.669 6.123 ( 0.000 -1.669 0.000) 1.669 6.244 ( 0.000 -1.566 0.000) 1.566 6.244 ( 0.000 -1.566 0.000) 1.566 6.286 ( -0.000 -0.411 0.000) 0.411 6.286 ( 0.000 -0.411 0.000) 0.411 ======================= Grid point 105 (34/42) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.107 ( 0.000 4.761 -1.123) 4.892 1.107 ( 0.000 4.761 1.123) 4.892 1.188 ( 0.000 7.722 -2.059) 7.992 1.188 ( 0.000 7.722 2.059) 7.992 1.244 ( 0.000 7.841 -3.992) 8.798 1.244 ( 0.000 7.841 3.992) 8.798 1.268 ( 0.000 3.542 -1.571) 3.875 1.268 ( 0.000 3.542 1.571) 3.875 1.328 ( 0.000 2.889 -1.649) 3.327 1.328 ( 0.000 2.889 1.649) 3.327 1.498 ( 0.000 4.193 -0.425) 4.215 1.498 ( 0.000 4.193 0.425) 4.215 1.508 ( 0.000 -0.143 -2.303) 2.308 1.508 ( 0.000 -0.143 2.303) 2.308 1.544 ( 0.000 6.016 -2.635) 6.568 1.544 ( 0.000 6.016 2.635) 6.568 1.587 ( 0.000 0.336 -0.811) 0.878 1.587 ( 0.000 0.336 0.811) 0.878 1.620 ( 0.000 4.749 -0.214) 4.754 1.620 ( 0.000 4.749 0.214) 4.754 1.740 ( 0.000 1.788 -3.159) 3.630 1.740 ( 0.000 1.788 3.159) 3.630 1.789 ( 0.000 0.138 -3.564) 3.566 1.789 ( 0.000 0.138 3.564) 3.566 1.839 ( 0.000 2.330 -1.320) 2.678 1.839 ( 0.000 2.330 1.320) 2.678 1.923 ( 0.000 -2.128 -0.507) 2.188 1.923 ( 0.000 -2.128 0.507) 2.188 2.032 ( 0.000 4.756 -2.672) 5.456 2.032 ( 0.000 4.756 2.672) 5.456 2.045 ( 0.000 3.095 -3.625) 4.767 2.045 ( 0.000 3.095 3.625) 4.767 2.084 ( 0.000 2.256 -0.841) 2.407 2.084 ( 0.000 2.256 0.841) 2.407 2.208 ( 0.000 5.136 -0.738) 5.189 2.208 ( 0.000 5.136 0.738) 5.189 2.236 ( 0.000 1.964 -3.462) 3.980 2.236 ( 0.000 1.964 3.462) 3.980 2.337 ( 0.000 -2.211 -3.121) 3.825 2.337 ( 0.000 -2.211 3.121) 3.825 2.541 ( 0.000 1.250 -0.098) 1.254 2.541 ( 0.000 1.250 0.098) 1.254 2.599 ( 0.000 2.701 -0.365) 2.725 2.599 ( 0.000 2.701 0.365) 2.725 2.659 ( 0.000 4.589 -0.297) 4.598 2.659 ( 0.000 4.589 0.297) 4.598 2.741 ( 0.000 -2.060 -1.620) 2.621 2.741 ( 0.000 -2.060 1.620) 2.621 2.907 ( 0.000 6.020 -1.282) 6.155 2.907 ( 0.000 6.020 1.282) 6.155 2.966 ( 0.000 4.262 -3.557) 5.551 2.966 ( 0.000 4.262 3.557) 5.551 3.140 ( 0.000 9.366 -4.916) 10.578 3.140 ( 0.000 9.366 4.916) 10.578 3.209 ( 0.000 8.860 -1.668) 9.016 3.209 ( 0.000 8.860 1.668) 9.016 3.457 ( 0.000 2.448 -0.238) 2.460 3.457 ( 0.000 2.448 0.238) 2.460 3.590 ( 0.000 2.909 -0.148) 2.913 3.590 ( 0.000 2.909 0.148) 2.913 3.712 ( 0.000 5.772 -1.581) 5.985 3.712 ( 0.000 5.772 1.581) 5.985 3.746 ( 0.000 3.490 -1.322) 3.732 3.746 ( 0.000 3.490 1.322) 3.732 3.832 ( 0.000 1.483 -1.199) 1.907 3.832 ( 0.000 1.483 1.199) 1.907 3.869 ( 0.000 2.564 -0.220) 2.573 3.869 ( 0.000 2.564 0.220) 2.573 3.892 ( 0.000 -1.331 -0.326) 1.371 3.892 ( 0.000 -1.331 0.326) 1.371 3.917 ( 0.000 -1.394 -0.079) 1.396 3.917 ( 0.000 -1.394 0.079) 1.396 4.040 ( 0.000 0.191 -0.137) 0.235 4.040 ( 0.000 0.191 0.137) 0.235 4.081 ( 0.000 2.165 -0.368) 2.196 4.081 ( 0.000 2.165 0.368) 2.196 4.149 ( 0.000 -0.251 -1.267) 1.292 4.149 ( 0.000 -0.251 1.267) 1.292 4.236 ( 0.000 0.715 -1.336) 1.515 4.236 ( 0.000 0.715 1.336) 1.515 4.259 ( 0.000 1.760 -0.279) 1.781 4.259 ( 0.000 1.760 0.279) 1.781 4.334 ( 0.000 1.752 -0.390) 1.794 4.334 ( 0.000 1.752 0.390) 1.794 4.373 ( 0.000 0.455 -1.345) 1.420 4.373 ( 0.000 0.455 1.345) 1.420 4.409 ( 0.000 2.646 -2.233) 3.462 4.409 ( 0.000 2.646 2.233) 3.462 4.422 ( 0.000 2.764 -0.904) 2.908 4.422 ( 0.000 2.764 0.904) 2.908 4.514 ( 0.000 0.543 -1.369) 1.473 4.514 ( 0.000 0.543 1.369) 1.473 4.608 ( 0.000 4.101 -1.185) 4.269 4.608 ( 0.000 4.101 1.185) 4.269 4.654 ( 0.000 2.579 -1.381) 2.925 4.654 ( 0.000 2.579 1.381) 2.925 4.709 ( 0.000 -0.375 -1.182) 1.240 4.709 ( 0.000 -0.375 1.182) 1.240 4.734 ( 0.000 -0.740 -1.026) 1.265 4.734 ( 0.000 -0.740 1.026) 1.265 4.769 ( 0.000 -1.739 -0.031) 1.740 4.769 ( 0.000 -1.739 0.031) 1.740 4.809 ( 0.000 -0.817 -1.121) 1.387 4.809 ( 0.000 -0.817 1.121) 1.387 4.874 ( 0.000 1.618 -0.636) 1.738 4.874 ( 0.000 1.618 0.636) 1.738 4.914 ( 0.000 -1.963 -0.877) 2.150 4.914 ( 0.000 -1.963 0.877) 2.150 4.980 ( 0.000 -3.027 -0.315) 3.043 4.980 ( 0.000 -3.027 0.315) 3.043 5.026 ( 0.000 -3.733 -1.316) 3.959 5.026 ( 0.000 -3.733 1.316) 3.959 5.153 ( 0.000 0.409 -1.386) 1.445 5.153 ( 0.000 0.409 1.386) 1.445 5.181 ( 0.000 -2.109 -0.486) 2.164 5.181 ( 0.000 -2.109 0.486) 2.164 5.245 ( 0.000 -1.832 -2.198) 2.862 5.245 ( 0.000 -1.832 2.198) 2.862 5.301 ( 0.000 -1.753 -0.242) 1.770 5.301 ( 0.000 -1.753 0.242) 1.770 5.334 ( 0.000 -0.738 -0.119) 0.748 5.334 ( 0.000 -0.738 0.119) 0.748 5.369 ( 0.000 -0.045 -1.203) 1.203 5.369 ( 0.000 -0.045 1.203) 1.203 5.462 ( 0.000 -0.192 -3.445) 3.450 5.462 ( 0.000 -0.192 3.445) 3.450 5.469 ( 0.000 0.989 -0.643) 1.180 5.469 ( 0.000 0.989 0.643) 1.180 5.520 ( 0.000 -1.800 -0.116) 1.803 5.520 ( 0.000 -1.800 0.116) 1.803 5.665 ( 0.000 -1.366 -1.897) 2.338 5.665 ( 0.000 -1.366 1.897) 2.338 5.783 ( 0.000 -2.788 -2.788) 3.943 5.783 ( 0.000 -2.788 2.788) 3.943 5.950 ( 0.000 2.386 -2.153) 3.214 5.950 ( 0.000 2.386 2.153) 3.214 6.018 ( 0.000 1.449 -0.606) 1.571 6.018 ( 0.000 1.449 0.606) 1.571 6.064 ( 0.000 -0.547 -0.890) 1.045 6.064 ( 0.000 -0.547 0.890) 1.045 6.231 ( 0.000 -1.447 -1.381) 2.000 6.231 ( 0.000 -1.447 1.381) 2.000 6.361 ( 0.000 0.397 -1.716) 1.762 6.361 ( 0.000 0.397 1.716) 1.762 ======================= Grid point 107 (35/42) ======================= q-point: ( 0.25 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.101 ( -0.606 5.646 -0.477) 5.698 1.101 ( -0.606 5.646 0.477) 5.698 1.176 ( -1.161 5.506 -1.766) 5.898 1.176 ( -1.161 5.506 1.766) 5.898 1.220 ( -2.207 4.963 -2.506) 5.982 1.220 ( -2.207 4.963 2.506) 5.982 1.261 ( -0.413 8.555 -3.127) 9.118 1.261 ( -0.413 8.555 3.127) 9.118 1.340 ( 2.107 2.931 -0.765) 3.690 1.340 ( 2.107 2.931 0.765) 3.690 1.497 ( -1.233 4.510 -1.148) 4.814 1.497 ( -1.233 4.510 1.148) 4.814 1.507 ( -0.403 4.136 -0.189) 4.160 1.507 ( -0.403 4.136 0.189) 4.160 1.571 ( 2.503 1.897 -3.128) 4.433 1.571 ( 2.503 1.897 3.128) 4.433 1.599 ( 0.999 0.760 -2.406) 2.714 1.599 ( 0.999 0.760 2.406) 2.714 1.628 ( 1.495 2.529 -2.449) 3.824 1.628 ( 1.495 2.529 2.449) 3.824 1.733 ( -1.633 1.496 -1.154) 2.497 1.733 ( -1.633 1.496 1.154) 2.497 1.751 ( -2.734 1.320 -3.182) 4.398 1.751 ( -2.734 1.320 3.182) 4.398 1.839 ( 1.653 2.011 -1.411) 2.961 1.839 ( 1.653 2.011 1.411) 2.961 1.968 ( 1.548 0.096 -0.084) 1.553 1.968 ( 1.548 0.096 0.084) 1.553 2.000 ( -0.093 1.610 -2.761) 3.198 2.000 ( -0.093 1.610 2.761) 3.198 2.068 ( -0.726 0.802 -1.549) 1.889 2.068 ( -0.726 0.802 1.549) 1.889 2.095 ( 2.169 4.274 -1.744) 5.100 2.095 ( 2.169 4.274 1.744) 5.100 2.196 ( -1.179 3.235 -1.228) 3.656 2.196 ( -1.179 3.235 1.228) 3.656 2.225 ( -1.559 2.578 -1.731) 3.475 2.225 ( -1.559 2.578 1.731) 3.475 2.304 ( -2.127 -0.382 -2.146) 3.046 2.304 ( -2.127 -0.382 2.146) 3.046 2.548 ( 0.384 1.238 -0.223) 1.315 2.548 ( 0.384 1.238 0.223) 1.315 2.590 ( -0.864 3.777 -0.427) 3.899 2.590 ( -0.864 3.777 0.427) 3.899 2.644 ( -1.078 3.529 -0.385) 3.710 2.644 ( -1.078 3.529 0.385) 3.710 2.744 ( 0.275 -1.502 -1.050) 1.853 2.744 ( 0.275 -1.502 1.050) 1.853 2.919 ( 0.771 7.078 -0.537) 7.140 2.919 ( 0.771 7.078 0.537) 7.140 2.999 ( 3.161 3.444 -2.219) 5.175 2.999 ( 3.161 3.444 2.219) 5.175 3.147 ( 0.443 8.480 -3.676) 9.253 3.147 ( 0.443 8.480 3.676) 9.253 3.214 ( 0.544 8.614 -1.227) 8.718 3.214 ( 0.544 8.614 1.227) 8.718 3.463 ( 0.794 3.231 -0.430) 3.355 3.463 ( 0.794 3.231 0.430) 3.355 3.565 ( -3.144 3.439 -2.112) 5.115 3.565 ( -3.144 3.439 2.112) 5.115 3.683 ( -0.913 6.234 -1.509) 6.479 3.683 ( -0.913 6.234 1.509) 6.479 3.755 ( -0.114 2.550 -1.471) 2.946 3.755 ( -0.114 2.550 1.471) 2.946 3.838 ( 0.268 3.799 -2.841) 4.751 3.838 ( 0.268 3.799 2.841) 4.751 3.868 ( -0.123 1.116 -1.378) 1.778 3.868 ( -0.123 1.116 1.378) 1.778 3.900 ( 0.714 -1.356 -0.636) 1.659 3.900 ( 0.714 -1.356 0.636) 1.659 3.914 ( -0.083 -0.617 -0.559) 0.837 3.914 ( -0.083 -0.617 0.559) 0.837 4.006 ( -2.656 0.602 -0.487) 2.767 4.006 ( -2.656 0.602 0.487) 2.767 4.072 ( -0.864 1.186 -0.590) 1.582 4.072 ( -0.864 1.186 0.590) 1.582 4.177 ( 2.066 0.531 -1.532) 2.627 4.177 ( 2.066 0.531 1.532) 2.627 4.233 ( -0.411 2.259 -1.832) 2.937 4.233 ( -0.411 2.259 1.832) 2.937 4.292 ( 3.101 1.777 -2.576) 4.405 4.292 ( 3.101 1.777 2.576) 4.405 4.321 ( -1.350 1.512 -1.873) 2.760 4.321 ( -1.350 1.512 1.873) 2.760 4.380 ( 0.865 -0.033 -2.333) 2.488 4.380 ( 0.865 -0.033 2.333) 2.488 4.407 ( 0.864 2.106 -2.460) 3.351 4.407 ( 0.864 2.106 2.460) 3.351 4.450 ( 1.919 1.277 -0.531) 2.366 4.450 ( 1.919 1.277 0.531) 2.366 4.516 ( -0.340 0.885 -2.838) 2.992 4.516 ( -0.340 0.885 2.838) 2.992 4.618 ( 0.738 1.893 -1.377) 2.455 4.618 ( 0.738 1.893 1.377) 2.455 4.654 ( -0.467 2.176 -0.802) 2.366 4.654 ( -0.467 2.176 0.802) 2.366 4.704 ( -1.144 -1.019 -1.300) 2.009 4.704 ( -1.144 -1.019 1.300) 2.009 4.725 ( -0.416 0.811 -0.904) 1.284 4.725 ( -0.416 0.811 0.904) 1.284 4.769 ( 0.776 -1.208 -1.048) 1.778 4.769 ( 0.776 -1.208 1.048) 1.778 4.811 ( 0.815 -1.028 -1.862) 2.277 4.811 ( 0.815 -1.028 1.862) 2.277 4.873 ( -0.463 1.291 -0.786) 1.581 4.873 ( -0.463 1.291 0.786) 1.581 4.906 ( -1.038 -1.452 -0.443) 1.839 4.906 ( -1.038 -1.452 0.443) 1.839 4.976 ( 0.220 -3.622 -1.062) 3.781 4.976 ( 0.220 -3.622 1.062) 3.781 5.056 ( 2.304 -4.069 -2.810) 5.456 5.056 ( 2.304 -4.069 2.810) 5.456 5.153 ( -0.073 -0.182 -0.850) 0.873 5.153 ( -0.073 -0.182 0.850) 0.873 5.161 ( -1.810 -2.146 -0.948) 2.963 5.161 ( -1.810 -2.146 0.948) 2.963 5.240 ( -0.153 0.010 -1.073) 1.084 5.240 ( -0.153 0.010 1.073) 1.084 5.279 ( -2.115 -0.912 -0.964) 2.497 5.279 ( -2.115 -0.912 0.964) 2.497 5.338 ( 0.491 -1.239 -1.211) 1.801 5.338 ( 0.491 -1.239 1.211) 1.801 5.376 ( 0.455 -0.525 -2.647) 2.736 5.376 ( 0.455 -0.525 2.647) 2.736 5.433 ( -1.951 0.118 -2.479) 3.157 5.433 ( -1.951 0.118 2.479) 3.157 5.476 ( 0.138 0.140 -0.649) 0.678 5.476 ( 0.138 0.140 0.649) 0.678 5.539 ( 1.705 -1.251 -1.389) 2.530 5.539 ( 1.705 -1.251 1.389) 2.530 5.657 ( -1.162 -2.268 -1.691) 3.058 5.657 ( -1.162 -2.268 1.691) 3.058 5.805 ( 2.744 -1.022 -1.894) 3.488 5.805 ( 2.744 -1.022 1.894) 3.488 5.938 ( -1.658 1.536 -2.527) 3.390 5.938 ( -1.658 1.536 2.527) 3.390 6.037 ( 1.361 1.028 -0.292) 1.730 6.037 ( 1.361 1.028 0.292) 1.730 6.080 ( 2.071 -0.341 -1.158) 2.397 6.080 ( 2.071 -0.341 1.158) 2.397 6.227 ( -0.238 -1.030 -0.988) 1.447 6.227 ( -0.238 -1.030 0.988) 1.447 6.330 ( -3.068 0.408 -1.561) 3.466 6.330 ( -3.068 0.408 1.561) 3.466 ======================= Grid point 109 (36/42) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.096 ( 0.000 5.388 -0.000) 5.388 1.096 ( 0.000 5.388 0.000) 5.388 1.148 ( 0.000 4.639 -0.000) 4.639 1.148 ( 0.000 4.639 0.000) 4.639 1.226 ( -0.000 5.950 -0.000) 5.950 1.226 ( 0.000 5.950 0.000) 5.950 1.236 ( 0.000 8.605 0.000) 8.605 1.236 ( 0.000 8.605 0.000) 8.605 1.405 ( -0.000 3.310 -0.000) 3.310 1.405 ( 0.000 3.310 -0.000) 3.310 1.416 ( -0.000 5.803 0.000) 5.803 1.416 ( 0.000 5.803 0.000) 5.803 1.561 ( -0.000 6.617 0.000) 6.617 1.561 ( 0.000 6.617 -0.000) 6.617 1.562 ( -0.000 -1.430 -0.000) 1.430 1.562 ( 0.000 -1.430 0.000) 1.430 1.619 ( 0.000 2.283 -0.000) 2.283 1.619 ( 0.000 2.283 0.000) 2.283 1.647 ( 0.000 -0.038 -0.000) 0.038 1.647 ( 0.000 -0.038 0.000) 0.038 1.699 ( 0.000 -1.138 0.000) 1.138 1.699 ( 0.000 -1.138 0.000) 1.138 1.732 ( 0.000 5.663 0.000) 5.663 1.732 ( 0.000 5.663 0.000) 5.663 1.871 ( 0.000 1.008 0.000) 1.008 1.871 ( 0.000 1.008 0.000) 1.008 1.953 ( -0.000 2.022 -0.000) 2.022 1.953 ( 0.000 2.022 0.000) 2.022 2.032 ( 0.000 -0.595 0.000) 0.595 2.032 ( 0.000 -0.595 0.000) 0.595 2.050 ( -0.000 -0.009 -0.000) 0.009 2.050 ( 0.000 -0.009 -0.000) 0.009 2.121 ( 0.000 4.164 0.000) 4.164 2.121 ( 0.000 4.164 0.000) 4.164 2.174 ( 0.000 0.360 -0.000) 0.360 2.174 ( 0.000 0.360 0.000) 0.360 2.204 ( -0.000 2.875 0.000) 2.875 2.204 ( -0.000 2.875 0.000) 2.875 2.288 ( 0.000 2.254 0.000) 2.254 2.288 ( 0.000 2.254 0.000) 2.254 2.551 ( 0.000 1.619 0.000) 1.619 2.551 ( 0.000 1.619 0.000) 1.619 2.578 ( 0.000 4.755 -0.000) 4.755 2.578 ( 0.000 4.755 0.000) 4.755 2.634 ( 0.000 2.488 0.000) 2.488 2.634 ( 0.000 2.488 0.000) 2.488 2.747 ( 0.000 -1.146 0.000) 1.146 2.747 ( 0.000 -1.146 0.000) 1.146 2.926 ( 0.000 7.895 0.000) 7.895 2.926 ( 0.000 7.895 0.000) 7.895 3.039 ( 0.000 2.862 0.000) 2.862 3.039 ( 0.000 2.862 0.000) 2.862 3.149 ( 0.000 7.295 -0.000) 7.295 3.149 ( 0.000 7.295 0.000) 7.295 3.221 ( 0.000 8.588 -0.000) 8.588 3.221 ( 0.000 8.588 0.000) 8.588 3.491 ( -0.000 4.086 -0.000) 4.086 3.491 ( -0.000 4.086 0.000) 4.086 3.505 ( 0.000 4.263 -0.000) 4.263 3.505 ( 0.000 4.263 0.000) 4.263 3.682 ( 0.000 7.310 0.000) 7.310 3.682 ( 0.000 7.310 0.000) 7.310 3.750 ( 0.000 1.009 0.000) 1.009 3.750 ( 0.000 1.009 0.000) 1.009 3.841 ( 0.000 4.972 0.000) 4.972 3.841 ( 0.000 4.972 0.000) 4.972 3.861 ( -0.000 1.614 0.000) 1.614 3.861 ( 0.000 1.614 0.000) 1.614 3.909 ( 0.000 -1.577 -0.000) 1.577 3.909 ( 0.000 -1.577 0.000) 1.577 3.917 ( 0.000 0.022 0.000) 0.022 3.917 ( 0.000 0.022 0.000) 0.022 3.978 ( -0.000 -0.285 -0.000) 0.285 3.978 ( 0.000 -0.285 0.000) 0.285 4.061 ( 0.000 0.655 0.000) 0.655 4.061 ( 0.000 0.655 0.000) 0.655 4.200 ( 0.000 1.237 0.000) 1.237 4.200 ( 0.000 1.237 0.000) 1.237 4.227 ( 0.000 3.479 -0.000) 3.479 4.227 ( 0.000 3.479 0.000) 3.479 4.305 ( 0.000 1.069 0.000) 1.069 4.305 ( 0.000 1.069 0.000) 1.069 4.329 ( -0.000 1.657 0.000) 1.657 4.329 ( 0.000 1.657 0.000) 1.657 4.381 ( -0.000 0.649 -0.000) 0.649 4.381 ( 0.000 0.649 0.000) 0.649 4.439 ( -0.000 3.502 0.000) 3.502 4.439 ( 0.000 3.502 0.000) 3.502 4.473 ( 0.000 -1.136 -0.000) 1.136 4.473 ( 0.000 -1.136 0.000) 1.136 4.498 ( -0.000 -0.396 -0.000) 0.396 4.498 ( 0.000 -0.396 -0.000) 0.396 4.626 ( -0.000 -0.185 -0.000) 0.185 4.626 ( 0.000 -0.185 0.000) 0.185 4.640 ( 0.000 0.358 -0.000) 0.358 4.640 ( 0.000 0.358 0.000) 0.358 4.691 ( 0.000 0.386 -0.000) 0.386 4.691 ( 0.000 0.386 0.000) 0.386 4.722 ( 0.000 1.654 0.000) 1.654 4.722 ( 0.000 1.654 0.000) 1.654 4.786 ( 0.000 0.229 -0.000) 0.229 4.786 ( -0.000 0.229 0.000) 0.229 4.829 ( 0.000 -1.562 0.000) 1.562 4.829 ( 0.000 -1.562 0.000) 1.562 4.861 ( -0.000 -0.607 -0.000) 0.607 4.861 ( 0.000 -0.607 0.000) 0.607 4.888 ( 0.000 0.078 0.000) 0.078 4.888 ( 0.000 0.078 0.000) 0.078 4.985 ( 0.000 -4.195 0.000) 4.195 4.985 ( 0.000 -4.195 0.000) 4.195 5.080 ( 0.000 -5.119 0.000) 5.119 5.080 ( 0.000 -5.119 0.000) 5.119 5.136 ( -0.000 -0.462 0.000) 0.462 5.136 ( 0.000 -0.462 0.000) 0.462 5.154 ( 0.000 -0.842 -0.000) 0.842 5.154 ( 0.000 -0.842 0.000) 0.842 5.240 ( -0.000 0.788 0.000) 0.788 5.240 ( -0.000 0.788 0.000) 0.788 5.254 ( 0.000 -0.509 0.000) 0.509 5.254 ( 0.000 -0.509 0.000) 0.509 5.344 ( 0.000 -1.202 0.000) 1.202 5.344 ( 0.000 -1.202 0.000) 1.202 5.380 ( 0.000 -0.684 -0.000) 0.684 5.380 ( 0.000 -0.684 0.000) 0.684 5.412 ( -0.000 -0.043 -0.000) 0.043 5.412 ( 0.000 -0.043 0.000) 0.043 5.477 ( 0.000 0.204 0.000) 0.204 5.477 ( 0.000 0.204 0.000) 0.204 5.561 ( 0.000 -1.305 0.000) 1.305 5.561 ( 0.000 -1.305 0.000) 1.305 5.638 ( 0.000 -2.527 0.000) 2.527 5.638 ( 0.000 -2.527 0.000) 2.527 5.854 ( 0.000 0.593 -0.000) 0.593 5.854 ( 0.000 0.593 0.000) 0.593 5.902 ( 0.000 0.408 0.000) 0.408 5.902 ( 0.000 0.408 0.000) 0.408 6.050 ( 0.000 0.202 0.000) 0.202 6.050 ( 0.000 0.202 0.000) 0.202 6.112 ( -0.000 -0.177 0.000) 0.177 6.112 ( 0.000 -0.177 0.000) 0.177 6.230 ( 0.000 0.085 -0.000) 0.085 6.230 ( 0.000 0.085 0.000) 0.085 6.286 ( -0.000 0.052 0.000) 0.052 6.286 ( 0.000 0.052 0.000) 0.052 ======================= Grid point 115 (37/42) ======================= q-point: ( 0.00 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.165 ( 0.000 1.516 -1.713) 2.287 1.165 ( 0.000 1.516 1.713) 2.287 1.295 ( 0.000 2.852 -0.836) 2.972 1.295 ( 0.000 2.852 0.836) 2.972 1.321 ( 0.000 3.354 -2.977) 4.485 1.321 ( 0.000 3.354 2.977) 4.485 1.348 ( 0.000 2.485 -2.426) 3.473 1.348 ( 0.000 2.485 2.426) 3.473 1.409 ( 0.000 3.628 -1.884) 4.088 1.409 ( 0.000 3.628 1.884) 4.088 1.503 ( 0.000 0.536 -1.672) 1.756 1.503 ( 0.000 0.536 1.672) 1.756 1.549 ( 0.000 0.936 -1.102) 1.446 1.549 ( 0.000 0.936 1.102) 1.446 1.583 ( 0.000 -0.265 -3.554) 3.564 1.583 ( 0.000 -0.265 3.554) 3.564 1.650 ( 0.000 3.670 -1.351) 3.911 1.650 ( 0.000 3.670 1.351) 3.911 1.716 ( 0.000 3.468 -3.259) 4.759 1.716 ( 0.000 3.468 3.259) 4.759 1.754 ( 0.000 -2.176 -4.326) 4.842 1.754 ( 0.000 -2.176 4.326) 4.842 1.807 ( 0.000 2.655 -1.292) 2.952 1.807 ( 0.000 2.655 1.292) 2.952 1.859 ( 0.000 1.173 -1.596) 1.981 1.859 ( 0.000 1.173 1.596) 1.981 1.911 ( 0.000 3.025 -0.299) 3.039 1.911 ( 0.000 3.025 0.299) 3.039 2.053 ( 0.000 -1.340 -0.801) 1.561 2.053 ( 0.000 -1.340 0.801) 1.561 2.088 ( 0.000 -1.308 -0.512) 1.404 2.088 ( 0.000 -1.308 0.512) 1.404 2.152 ( 0.000 4.745 -0.460) 4.768 2.152 ( 0.000 4.745 0.460) 4.768 2.240 ( 0.000 -1.188 -0.296) 1.224 2.240 ( 0.000 -1.188 0.296) 1.224 2.278 ( 0.000 -0.967 -4.660) 4.759 2.278 ( 0.000 -0.967 4.660) 4.759 2.324 ( 0.000 3.923 -0.649) 3.977 2.324 ( 0.000 3.923 0.649) 3.977 2.574 ( 0.000 2.148 -1.407) 2.568 2.574 ( 0.000 2.148 1.407) 2.568 2.608 ( 0.000 -0.875 -0.162) 0.889 2.608 ( 0.000 -0.875 0.162) 0.889 2.696 ( 0.000 -2.165 -1.890) 2.874 2.696 ( 0.000 -2.165 1.890) 2.874 2.746 ( 0.000 3.267 -0.327) 3.283 2.746 ( 0.000 3.267 0.327) 3.283 2.987 ( 0.000 2.934 -1.946) 3.521 2.987 ( 0.000 2.934 1.946) 3.521 3.030 ( 0.000 1.771 -2.425) 3.003 3.030 ( 0.000 1.771 2.425) 3.003 3.293 ( 0.000 6.022 -2.014) 6.350 3.293 ( 0.000 6.022 2.014) 6.350 3.350 ( 0.000 4.260 -1.363) 4.473 3.350 ( 0.000 4.260 1.363) 4.473 3.517 ( 0.000 3.841 -0.563) 3.883 3.517 ( 0.000 3.841 0.563) 3.883 3.644 ( 0.000 2.371 -0.200) 2.380 3.644 ( 0.000 2.371 0.200) 2.380 3.730 ( 0.000 -2.891 -0.386) 2.916 3.730 ( 0.000 -2.891 0.386) 2.916 3.762 ( 0.000 -2.205 -1.038) 2.438 3.762 ( 0.000 -2.205 1.038) 2.438 3.793 ( 0.000 -2.910 -0.807) 3.020 3.793 ( 0.000 -2.910 0.807) 3.020 3.821 ( 0.000 -4.353 -1.409) 4.576 3.821 ( 0.000 -4.353 1.409) 4.576 3.877 ( 0.000 -0.396 -0.990) 1.066 3.877 ( 0.000 -0.396 0.990) 1.066 3.939 ( 0.000 0.302 -1.846) 1.870 3.939 ( 0.000 0.302 1.846) 1.870 4.081 ( 0.000 5.202 -4.647) 6.975 4.081 ( 0.000 5.202 4.647) 6.975 4.153 ( 0.000 3.332 -0.109) 3.334 4.153 ( 0.000 3.332 0.109) 3.334 4.161 ( 0.000 1.314 -0.503) 1.407 4.161 ( 0.000 1.314 0.503) 1.407 4.246 ( 0.000 0.645 -0.985) 1.177 4.246 ( 0.000 0.645 0.985) 1.177 4.280 ( 0.000 -0.284 -0.077) 0.294 4.280 ( 0.000 -0.284 0.077) 0.294 4.382 ( 0.000 2.567 -1.035) 2.768 4.382 ( 0.000 2.567 1.035) 2.768 4.416 ( 0.000 3.367 -1.365) 3.634 4.416 ( 0.000 3.367 1.365) 3.634 4.448 ( 0.000 3.044 -3.248) 4.451 4.448 ( 0.000 3.044 3.248) 4.451 4.514 ( 0.000 3.159 -1.184) 3.373 4.514 ( 0.000 3.159 1.184) 3.373 4.581 ( 0.000 5.578 -0.797) 5.635 4.581 ( 0.000 5.578 0.797) 5.635 4.667 ( 0.000 0.292 -1.802) 1.825 4.667 ( 0.000 0.292 1.802) 1.825 4.705 ( 0.000 0.737 -1.510) 1.680 4.705 ( 0.000 0.737 1.510) 1.680 4.709 ( 0.000 0.124 -0.291) 0.316 4.709 ( 0.000 0.124 0.291) 0.316 4.721 ( 0.000 -1.014 -0.768) 1.272 4.721 ( 0.000 -1.014 0.768) 1.272 4.751 ( 0.000 2.432 -0.937) 2.606 4.751 ( 0.000 2.432 0.937) 2.606 4.812 ( 0.000 0.636 -0.719) 0.960 4.812 ( 0.000 0.636 0.719) 0.960 4.861 ( 0.000 -3.065 -2.469) 3.936 4.861 ( 0.000 -3.065 2.469) 3.936 4.886 ( 0.000 -0.296 -2.588) 2.605 4.886 ( 0.000 -0.296 2.588) 2.605 4.924 ( 0.000 -2.458 -0.634) 2.539 4.924 ( 0.000 -2.458 0.634) 2.539 5.018 ( 0.000 2.940 -0.360) 2.962 5.018 ( 0.000 2.940 0.360) 2.962 5.121 ( 0.000 -2.010 -1.340) 2.416 5.121 ( 0.000 -2.010 1.340) 2.416 5.148 ( 0.000 -0.688 -1.531) 1.679 5.148 ( 0.000 -0.688 1.531) 1.679 5.245 ( 0.000 0.938 -1.146) 1.481 5.245 ( 0.000 0.938 1.146) 1.481 5.285 ( 0.000 0.053 -0.292) 0.297 5.285 ( 0.000 0.053 0.292) 0.297 5.312 ( 0.000 -1.478 -1.391) 2.030 5.312 ( 0.000 -1.478 1.391) 2.030 5.355 ( 0.000 -1.446 -1.515) 2.094 5.355 ( 0.000 -1.446 1.515) 2.094 5.428 ( 0.000 -2.899 -1.738) 3.381 5.428 ( 0.000 -2.899 1.738) 3.381 5.476 ( 0.000 -0.826 -0.098) 0.832 5.476 ( 0.000 -0.826 0.098) 0.832 5.495 ( 0.000 0.185 -0.057) 0.193 5.495 ( 0.000 0.185 0.057) 0.193 5.602 ( 0.000 -4.135 -2.780) 4.983 5.602 ( 0.000 -4.135 2.780) 4.983 5.760 ( 0.000 -0.166 -1.358) 1.368 5.760 ( 0.000 -0.166 1.358) 1.368 5.979 ( 0.000 0.909 -1.375) 1.648 5.979 ( 0.000 0.909 1.375) 1.648 6.047 ( 0.000 -1.053 -0.630) 1.227 6.047 ( 0.000 -1.053 0.630) 1.227 6.075 ( 0.000 3.473 -0.435) 3.500 6.075 ( 0.000 3.473 0.435) 3.500 6.198 ( 0.000 -2.102 -1.443) 2.550 6.198 ( 0.000 -2.102 1.443) 2.550 6.366 ( 0.000 0.125 -1.316) 1.322 6.366 ( 0.000 0.125 1.316) 1.322 ======================= Grid point 117 (38/42) ======================= q-point: ( 0.25 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.169 ( 0.400 1.795 -2.135) 2.818 1.169 ( 0.400 1.795 2.135) 2.818 1.256 ( -3.996 1.905 -1.643) 4.722 1.256 ( -3.996 1.905 1.643) 4.722 1.303 ( 0.906 4.684 -1.420) 4.978 1.303 ( 0.906 4.684 1.420) 4.978 1.380 ( 0.260 2.842 -0.464) 2.892 1.380 ( 0.260 2.842 0.464) 2.892 1.424 ( 2.598 4.858 -2.489) 6.045 1.424 ( 2.598 4.858 2.489) 6.045 1.518 ( 0.651 -0.775 -2.236) 2.454 1.518 ( 0.651 -0.775 2.236) 2.454 1.554 ( 0.333 -0.246 -2.082) 2.123 1.554 ( 0.333 -0.246 2.082) 2.123 1.585 ( 0.367 1.156 -2.757) 3.012 1.585 ( 0.367 1.156 2.757) 3.012 1.651 ( -0.573 2.255 -2.116) 3.145 1.651 ( -0.573 2.255 2.116) 3.145 1.682 ( -2.209 0.686 -1.545) 2.781 1.682 ( -2.209 0.686 1.545) 2.781 1.740 ( -0.487 3.251 -0.591) 3.340 1.740 ( -0.487 3.251 0.591) 3.340 1.826 ( 1.114 3.787 -1.165) 4.116 1.826 ( 1.114 3.787 1.165) 4.116 1.875 ( 0.353 1.653 -2.096) 2.692 1.875 ( 0.353 1.653 2.096) 2.692 1.930 ( 3.092 -1.565 -3.316) 4.796 1.930 ( 3.092 -1.565 3.316) 4.796 2.020 ( -3.984 -1.207 -0.345) 4.177 2.020 ( -3.984 -1.207 0.345) 4.177 2.051 ( -2.144 -1.690 -3.296) 4.279 2.051 ( -2.144 -1.690 3.296) 4.279 2.172 ( 0.941 3.070 -1.164) 3.416 2.172 ( 0.941 3.070 1.164) 3.416 2.223 ( -1.797 0.119 -0.787) 1.965 2.223 ( -1.797 0.119 0.787) 1.965 2.269 ( -0.901 0.721 -2.616) 2.859 2.269 ( -0.901 0.721 2.616) 2.859 2.317 ( -0.074 2.324 -0.410) 2.361 2.317 ( -0.074 2.324 0.410) 2.361 2.579 ( 0.647 2.072 -0.485) 2.224 2.579 ( 0.647 2.072 0.485) 2.224 2.625 ( 1.467 0.490 -1.079) 1.886 2.625 ( 1.467 0.490 1.079) 1.886 2.696 ( -0.399 -0.367 -1.963) 2.036 2.696 ( -0.399 -0.367 1.963) 2.036 2.733 ( -0.988 1.678 -0.498) 2.010 2.733 ( -0.988 1.678 0.498) 2.010 3.007 ( 1.680 2.828 -1.373) 3.565 3.007 ( 1.680 2.828 1.373) 3.565 3.046 ( 1.485 1.258 -1.941) 2.749 3.046 ( 1.485 1.258 1.941) 2.749 3.293 ( -0.002 6.018 -1.692) 6.251 3.293 ( -0.002 6.018 1.692) 6.251 3.348 ( -0.155 3.942 -1.209) 4.126 3.348 ( -0.155 3.942 1.209) 4.126 3.529 ( 1.455 3.809 -0.392) 4.096 3.529 ( 1.455 3.809 0.392) 4.096 3.626 ( -2.385 2.774 -1.310) 3.885 3.626 ( -2.385 2.774 1.310) 3.885 3.719 ( -0.274 -1.552 -0.490) 1.651 3.719 ( -0.274 -1.552 0.490) 1.651 3.750 ( -0.759 -2.618 -0.831) 2.849 3.750 ( -0.759 -2.618 0.831) 2.849 3.796 ( 0.401 -4.314 -0.734) 4.394 3.796 ( 0.401 -4.314 0.734) 4.394 3.831 ( 0.190 -4.944 -0.623) 4.987 3.831 ( 0.190 -4.944 0.623) 4.987 3.892 ( 1.409 0.660 -1.042) 1.872 3.892 ( 1.409 0.660 1.042) 1.872 3.935 ( -0.454 0.804 -2.141) 2.332 3.935 ( -0.454 0.804 2.141) 2.332 4.083 ( 0.312 7.048 -3.286) 7.783 4.083 ( 0.312 7.048 3.286) 7.783 4.144 ( -0.618 4.093 -0.940) 4.245 4.144 ( -0.618 4.093 0.940) 4.245 4.199 ( 3.013 1.629 -0.366) 3.445 4.199 ( 3.013 1.629 0.366) 3.445 4.260 ( 1.330 0.708 -0.392) 1.557 4.260 ( 1.330 0.708 0.392) 1.557 4.314 ( 3.557 -0.513 -0.850) 3.693 4.314 ( 3.557 -0.513 0.850) 3.693 4.364 ( -2.264 2.597 -2.170) 4.072 4.364 ( -2.264 2.597 2.170) 4.072 4.405 ( -0.545 2.482 -2.652) 3.673 4.405 ( -0.545 2.482 2.652) 3.673 4.445 ( -0.424 2.345 -2.153) 3.211 4.445 ( -0.424 2.345 2.153) 3.211 4.499 ( -0.511 2.010 -1.128) 2.361 4.499 ( -0.511 2.010 1.128) 2.361 4.579 ( -1.478 4.278 -2.968) 5.412 4.579 ( -1.478 4.278 2.968) 5.412 4.640 ( -3.757 -1.422 -0.575) 4.058 4.640 ( -3.757 -1.422 0.575) 4.058 4.662 ( -0.964 0.245 -0.401) 1.072 4.662 ( -0.964 0.245 0.401) 1.072 4.716 ( 0.044 0.648 -0.979) 1.175 4.716 ( 0.044 0.648 0.979) 1.175 4.730 ( 0.975 0.975 -1.469) 2.015 4.730 ( 0.975 0.975 1.469) 2.015 4.775 ( 1.743 1.616 -1.146) 2.638 4.775 ( 1.743 1.616 1.146) 2.638 4.827 ( 1.566 1.936 -1.608) 2.964 4.827 ( 1.566 1.936 1.608) 2.964 4.857 ( -0.695 -2.078 -0.866) 2.356 4.857 ( -0.695 -2.078 0.866) 2.356 4.895 ( 0.789 -1.743 -1.723) 2.574 4.895 ( 0.789 -1.743 1.723) 2.574 4.929 ( 0.227 -1.006 -0.975) 1.419 4.929 ( 0.227 -1.006 0.975) 1.419 4.999 ( -1.755 0.252 -0.515) 1.846 4.999 ( -1.755 0.252 0.515) 1.846 5.124 ( 0.324 -0.700 -0.811) 1.119 5.124 ( 0.324 -0.700 0.811) 1.119 5.148 ( -0.055 -0.440 -1.379) 1.448 5.148 ( -0.055 -0.440 1.379) 1.448 5.248 ( 0.224 0.493 -0.771) 0.942 5.248 ( 0.224 0.493 0.771) 0.942 5.269 ( -1.443 0.054 -0.201) 1.458 5.269 ( -1.443 0.054 0.201) 1.458 5.317 ( 0.564 -1.031 -0.996) 1.540 5.317 ( 0.564 -1.031 0.996) 1.540 5.358 ( 0.275 -1.338 -0.709) 1.539 5.358 ( 0.275 -1.338 0.709) 1.539 5.423 ( -0.652 -1.183 -1.443) 1.976 5.423 ( -0.652 -1.183 1.443) 1.976 5.463 ( -0.625 -1.056 -0.766) 1.446 5.463 ( -0.625 -1.056 0.766) 1.446 5.513 ( 1.363 -1.059 -0.556) 1.813 5.513 ( 1.363 -1.059 0.556) 1.813 5.589 ( -1.247 -3.980 -2.451) 4.837 5.589 ( -1.247 -3.980 2.451) 4.837 5.798 ( 3.881 -0.015 -0.777) 3.958 5.798 ( 3.881 -0.015 0.777) 3.958 5.956 ( -2.696 0.460 -1.385) 3.066 5.956 ( -2.696 0.460 1.385) 3.066 6.054 ( 0.779 -0.174 -0.652) 1.031 6.054 ( 0.779 -0.174 0.652) 1.031 6.091 ( 1.323 1.838 -0.651) 2.356 6.091 ( 1.323 1.838 0.651) 2.356 6.206 ( 1.302 -1.213 -1.329) 2.221 6.206 ( 1.302 -1.213 1.329) 2.221 6.336 ( -3.125 0.160 -1.274) 3.379 6.336 ( -3.125 0.160 1.274) 3.379 ======================= Grid point 119 (39/42) ======================= q-point: (-0.50 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( 0.000 2.984 0.000) 2.984 1.177 ( 0.000 2.984 0.000) 2.984 1.210 ( -0.000 1.605 -0.000) 1.605 1.210 ( 0.000 1.605 0.000) 1.605 1.328 ( -0.000 4.190 -0.000) 4.190 1.328 ( 0.000 4.190 0.000) 4.190 1.357 ( -0.000 3.760 0.000) 3.760 1.357 ( 0.000 3.760 0.000) 3.760 1.501 ( 0.000 2.107 -0.000) 2.107 1.501 ( 0.000 2.107 0.000) 2.107 1.502 ( -0.000 5.691 -0.000) 5.691 1.502 ( -0.000 5.691 0.000) 5.691 1.526 ( 0.000 -1.630 0.000) 1.630 1.526 ( 0.000 -1.630 0.000) 1.630 1.614 ( 0.000 0.128 -0.000) 0.128 1.614 ( -0.000 0.128 0.000) 0.128 1.636 ( -0.000 -0.413 -0.000) 0.413 1.636 ( 0.000 -0.413 0.000) 0.413 1.653 ( -0.000 0.617 0.000) 0.617 1.653 ( 0.000 0.617 0.000) 0.617 1.748 ( 0.000 5.463 0.000) 5.463 1.748 ( 0.000 5.463 0.000) 5.463 1.835 ( 0.000 3.788 0.000) 3.788 1.835 ( 0.000 3.788 0.000) 3.788 1.875 ( -0.000 -0.096 -0.000) 0.096 1.875 ( 0.000 -0.096 0.000) 0.096 1.967 ( 0.000 -0.991 -0.000) 0.991 1.967 ( 0.000 -0.991 0.000) 0.991 1.998 ( -0.000 -3.709 0.000) 3.709 1.998 ( 0.000 -3.709 0.000) 3.709 2.003 ( -0.000 -1.592 -0.000) 1.592 2.003 ( 0.000 -1.592 -0.000) 1.592 2.188 ( -0.000 0.924 -0.000) 0.924 2.188 ( 0.000 0.924 0.000) 0.924 2.188 ( 0.000 2.204 -0.000) 2.204 2.188 ( -0.000 2.204 0.000) 2.204 2.262 ( 0.000 2.894 0.000) 2.894 2.262 ( 0.000 2.894 0.000) 2.894 2.319 ( 0.000 0.626 0.000) 0.626 2.319 ( 0.000 0.626 0.000) 0.626 2.588 ( 0.000 2.400 0.000) 2.400 2.588 ( 0.000 2.400 0.000) 2.400 2.645 ( 0.000 1.654 -0.000) 1.654 2.645 ( 0.000 1.654 0.000) 1.654 2.682 ( 0.000 2.116 0.000) 2.116 2.682 ( 0.000 2.116 0.000) 2.116 2.726 ( 0.000 -0.885 0.000) 0.885 2.726 ( 0.000 -0.885 0.000) 0.885 3.024 ( 0.000 2.998 -0.000) 2.998 3.024 ( 0.000 2.998 0.000) 2.998 3.065 ( 0.000 0.495 0.000) 0.495 3.065 ( 0.000 0.495 0.000) 0.495 3.293 ( 0.000 6.101 -0.000) 6.101 3.293 ( 0.000 6.101 0.000) 6.101 3.346 ( 0.000 3.542 -0.000) 3.542 3.346 ( 0.000 3.542 0.000) 3.542 3.565 ( -0.000 3.499 -0.000) 3.499 3.565 ( 0.000 3.499 0.000) 3.499 3.577 ( 0.000 3.477 0.000) 3.477 3.577 ( 0.000 3.477 0.000) 3.477 3.725 ( 0.000 -2.280 -0.000) 2.280 3.725 ( 0.000 -2.280 0.000) 2.280 3.738 ( 0.000 -1.256 0.000) 1.256 3.738 ( 0.000 -1.256 0.000) 1.256 3.801 ( 0.000 -5.224 0.000) 5.224 3.801 ( 0.000 -5.224 0.000) 5.224 3.829 ( 0.000 -5.206 0.000) 5.206 3.829 ( 0.000 -5.206 0.000) 5.206 3.911 ( -0.000 1.145 0.000) 1.145 3.911 ( 0.000 1.145 0.000) 1.145 3.926 ( 0.000 1.213 -0.000) 1.213 3.926 ( 0.000 1.213 0.000) 1.213 4.088 ( -0.000 8.644 -0.000) 8.644 4.088 ( 0.000 8.644 0.000) 8.644 4.138 ( 0.000 5.466 -0.000) 5.466 4.138 ( 0.000 5.466 0.000) 5.466 4.232 ( 0.000 1.996 0.000) 1.996 4.232 ( 0.000 1.996 0.000) 1.996 4.279 ( 0.000 1.907 0.000) 1.907 4.279 ( 0.000 1.907 0.000) 1.907 4.328 ( 0.000 1.321 0.000) 1.321 4.328 ( -0.000 1.321 0.000) 1.321 4.359 ( 0.000 0.762 -0.000) 0.762 4.359 ( 0.000 0.762 0.000) 0.762 4.403 ( -0.000 1.184 -0.000) 1.184 4.403 ( 0.000 1.184 0.000) 1.184 4.468 ( -0.000 0.173 0.000) 0.173 4.468 ( -0.000 0.173 0.000) 0.173 4.493 ( 0.000 1.163 0.000) 1.163 4.493 ( 0.000 1.163 0.000) 1.163 4.508 ( -0.000 -0.785 -0.000) 0.785 4.508 ( 0.000 -0.785 0.000) 0.785 4.631 ( 0.000 1.282 -0.000) 1.282 4.631 ( 0.000 1.282 0.000) 1.282 4.644 ( 0.000 1.672 0.000) 1.672 4.644 ( -0.000 1.672 0.000) 1.672 4.718 ( 0.000 0.915 -0.000) 0.915 4.718 ( 0.000 0.915 0.000) 0.915 4.739 ( 0.000 0.669 -0.000) 0.669 4.739 ( 0.000 0.669 0.000) 0.669 4.794 ( -0.000 0.920 0.000) 0.920 4.794 ( 0.000 0.920 0.000) 0.920 4.830 ( 0.000 0.694 0.000) 0.694 4.830 ( 0.000 0.694 0.000) 0.694 4.883 ( -0.000 -0.270 -0.000) 0.270 4.883 ( 0.000 -0.270 0.000) 0.270 4.885 ( -0.000 0.241 -0.000) 0.241 4.885 ( -0.000 0.241 0.000) 0.241 4.929 ( 0.000 0.544 0.000) 0.544 4.929 ( 0.000 0.544 0.000) 0.544 4.977 ( -0.000 -4.092 -0.000) 4.092 4.977 ( 0.000 -4.092 0.000) 4.092 5.129 ( 0.000 0.046 0.000) 0.046 5.129 ( 0.000 0.046 0.000) 0.046 5.147 ( 0.000 -0.065 0.000) 0.065 5.147 ( 0.000 -0.065 0.000) 0.065 5.251 ( -0.000 0.183 -0.000) 0.183 5.251 ( -0.000 0.183 0.000) 0.183 5.252 ( 0.000 0.254 -0.000) 0.254 5.252 ( 0.000 0.254 0.000) 0.254 5.324 ( 0.000 -0.847 0.000) 0.847 5.324 ( 0.000 -0.847 0.000) 0.847 5.362 ( 0.000 -1.197 -0.000) 1.197 5.362 ( 0.000 -1.197 0.000) 1.197 5.413 ( 0.000 0.288 -0.000) 0.288 5.413 ( 0.000 0.288 0.000) 0.288 5.459 ( -0.000 -1.712 0.000) 1.712 5.459 ( 0.000 -1.712 0.000) 1.712 5.532 ( 0.000 -1.618 0.000) 1.618 5.532 ( 0.000 -1.618 0.000) 1.618 5.571 ( 0.000 -3.793 0.000) 3.793 5.571 ( 0.000 -3.793 0.000) 3.793 5.869 ( 0.000 0.792 -0.000) 0.792 5.869 ( 0.000 0.792 0.000) 0.792 5.897 ( 0.000 -0.628 0.000) 0.628 5.897 ( -0.000 -0.628 0.000) 0.628 6.065 ( 0.000 1.027 0.000) 1.027 6.065 ( 0.000 1.027 0.000) 1.027 6.102 ( 0.000 -0.757 0.000) 0.757 6.102 ( 0.000 -0.757 0.000) 0.757 6.243 ( 0.000 1.044 -0.000) 1.044 6.243 ( 0.000 1.044 0.000) 1.044 6.281 ( -0.000 -0.587 0.000) 0.587 6.281 ( -0.000 -0.587 0.000) 0.587 ======================= Grid point 125 (40/42) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( 0.000 0.000 0.000) 0.000 1.179 ( 0.000 0.000 0.000) 0.000 1.315 ( 0.000 0.000 0.000) 0.000 1.315 ( 0.000 0.000 0.000) 0.000 1.368 ( 0.000 -0.000 -0.000) 0.000 1.368 ( 0.000 0.000 -0.000) 0.000 1.375 ( 0.000 0.000 0.000) 0.000 1.375 ( 0.000 0.000 0.000) 0.000 1.435 ( 0.000 0.000 0.000) 0.000 1.435 ( 0.000 0.000 0.000) 0.000 1.516 ( 0.000 -0.000 0.000) 0.000 1.516 ( 0.000 -0.000 0.000) 0.000 1.548 ( 0.000 -0.000 -0.000) 0.000 1.548 ( 0.000 -0.000 0.000) 0.000 1.586 ( 0.000 0.000 0.000) 0.000 1.586 ( 0.000 0.000 0.000) 0.000 1.697 ( 0.000 -0.000 -0.000) 0.000 1.697 ( 0.000 -0.000 0.000) 0.000 1.709 ( 0.000 -0.000 -0.000) 0.000 1.709 ( 0.000 0.000 0.000) 0.000 1.776 ( 0.000 -0.000 -0.000) 0.000 1.776 ( 0.000 0.000 0.000) 0.000 1.776 ( 0.000 -0.000 0.000) 0.000 1.776 ( 0.000 0.000 0.000) 0.000 1.938 ( 0.000 0.000 0.000) 0.000 1.938 ( 0.000 0.000 0.000) 0.000 1.990 ( 0.000 -0.000 0.000) 0.000 1.990 ( 0.000 0.000 0.000) 0.000 1.997 ( 0.000 -0.000 0.000) 0.000 1.997 ( 0.000 0.000 0.000) 0.000 2.045 ( 0.000 0.000 0.000) 0.000 2.045 ( 0.000 0.000 0.000) 0.000 2.212 ( 0.000 -0.000 -0.000) 0.000 2.212 ( 0.000 0.000 -0.000) 0.000 2.212 ( 0.000 -0.000 0.000) 0.000 2.212 ( 0.000 0.000 0.000) 0.000 2.266 ( 0.000 -0.000 0.000) 0.000 2.266 ( 0.000 0.000 0.000) 0.000 2.375 ( 0.000 0.000 0.000) 0.000 2.375 ( 0.000 0.000 0.000) 0.000 2.592 ( 0.000 0.000 0.000) 0.000 2.592 ( 0.000 -0.000 0.000) 0.000 2.608 ( 0.000 0.000 -0.000) 0.000 2.608 ( 0.000 0.000 0.000) 0.000 2.664 ( 0.000 -0.000 0.000) 0.000 2.664 ( 0.000 0.000 0.000) 0.000 2.780 ( 0.000 0.000 0.000) 0.000 2.780 ( 0.000 0.000 0.000) 0.000 3.023 ( 0.000 -0.000 0.000) 0.000 3.023 ( 0.000 0.000 0.000) 0.000 3.040 ( 0.000 -0.000 0.000) 0.000 3.040 ( 0.000 0.000 0.000) 0.000 3.366 ( 0.000 0.000 0.000) 0.000 3.366 ( 0.000 0.000 0.000) 0.000 3.377 ( 0.000 -0.000 0.000) 0.000 3.377 ( 0.000 0.000 0.000) 0.000 3.590 ( 0.000 0.000 0.000) 0.000 3.590 ( 0.000 0.000 0.000) 0.000 3.642 ( 0.000 -0.000 0.000) 0.000 3.642 ( 0.000 0.000 0.000) 0.000 3.705 ( 0.000 0.000 0.000) 0.000 3.705 ( 0.000 0.000 0.000) 0.000 3.714 ( 0.000 -0.000 0.000) 0.000 3.714 ( 0.000 -0.000 0.000) 0.000 3.744 ( 0.000 0.000 0.000) 0.000 3.744 ( 0.000 0.000 0.000) 0.000 3.776 ( 0.000 0.000 0.000) 0.000 3.776 ( 0.000 0.000 0.000) 0.000 3.880 ( 0.000 0.000 0.000) 0.000 3.880 ( 0.000 0.000 0.000) 0.000 3.942 ( 0.000 0.000 0.000) 0.000 3.942 ( 0.000 0.000 0.000) 0.000 4.148 ( 0.000 0.000 -0.000) 0.000 4.148 ( 0.000 0.000 0.000) 0.000 4.166 ( 0.000 -0.000 -0.000) 0.000 4.166 ( 0.000 0.000 0.000) 0.000 4.190 ( 0.000 0.000 -0.000) 0.000 4.190 ( 0.000 0.000 0.000) 0.000 4.259 ( 0.000 -0.000 0.000) 0.000 4.259 ( 0.000 0.000 0.000) 0.000 4.271 ( 0.000 -0.000 0.000) 0.000 4.271 ( 0.000 0.000 -0.000) 0.000 4.408 ( 0.000 0.000 0.000) 0.000 4.408 ( 0.000 0.000 0.000) 0.000 4.456 ( 0.000 0.000 0.000) 0.000 4.456 ( 0.000 0.000 0.000) 0.000 4.499 ( 0.000 0.000 -0.000) 0.000 4.499 ( 0.000 0.000 -0.000) 0.000 4.554 ( 0.000 0.000 0.000) 0.000 4.554 ( 0.000 0.000 0.000) 0.000 4.653 ( 0.000 -0.000 0.000) 0.000 4.653 ( 0.000 0.000 0.000) 0.000 4.662 ( 0.000 -0.000 -0.000) 0.000 4.662 ( 0.000 0.000 0.000) 0.000 4.668 ( 0.000 0.000 -0.000) 0.000 4.668 ( 0.000 0.000 0.000) 0.000 4.707 ( 0.000 0.000 0.000) 0.000 4.707 ( 0.000 0.000 0.000) 0.000 4.731 ( 0.000 -0.000 0.000) 0.000 4.731 ( 0.000 -0.000 0.000) 0.000 4.755 ( 0.000 0.000 0.000) 0.000 4.755 ( 0.000 0.000 0.000) 0.000 4.823 ( 0.000 0.000 0.000) 0.000 4.823 ( 0.000 0.000 0.000) 0.000 4.860 ( 0.000 -0.000 -0.000) 0.000 4.860 ( 0.000 0.000 0.000) 0.000 4.878 ( 0.000 -0.000 0.000) 0.000 4.878 ( 0.000 0.000 0.000) 0.000 4.899 ( 0.000 0.000 0.000) 0.000 4.899 ( 0.000 0.000 0.000) 0.000 5.045 ( 0.000 0.000 0.000) 0.000 5.045 ( 0.000 0.000 0.000) 0.000 5.123 ( 0.000 -0.000 -0.000) 0.000 5.123 ( 0.000 -0.000 0.000) 0.000 5.139 ( 0.000 0.000 -0.000) 0.000 5.139 ( 0.000 0.000 0.000) 0.000 5.273 ( 0.000 -0.000 0.000) 0.000 5.273 ( 0.000 0.000 0.000) 0.000 5.283 ( 0.000 -0.000 0.000) 0.000 5.283 ( 0.000 0.000 0.000) 0.000 5.301 ( 0.000 -0.000 -0.000) 0.000 5.301 ( 0.000 0.000 0.000) 0.000 5.312 ( 0.000 0.000 -0.000) 0.000 5.312 ( 0.000 0.000 0.000) 0.000 5.394 ( 0.000 0.000 0.000) 0.000 5.394 ( 0.000 0.000 0.000) 0.000 5.461 ( 0.000 -0.000 -0.000) 0.000 5.461 ( 0.000 0.000 0.000) 0.000 5.510 ( 0.000 0.000 0.000) 0.000 5.510 ( 0.000 0.000 0.000) 0.000 5.543 ( 0.000 0.000 0.000) 0.000 5.543 ( 0.000 0.000 0.000) 0.000 5.760 ( 0.000 0.000 0.000) 0.000 5.760 ( 0.000 0.000 0.000) 0.000 5.989 ( 0.000 -0.000 0.000) 0.000 5.989 ( 0.000 0.000 0.000) 0.000 6.032 ( 0.000 0.000 0.000) 0.000 6.032 ( 0.000 0.000 0.000) 0.000 6.131 ( 0.000 -0.000 0.000) 0.000 6.131 ( 0.000 0.000 0.000) 0.000 6.156 ( 0.000 -0.000 0.000) 0.000 6.156 ( 0.000 0.000 0.000) 0.000 6.367 ( 0.000 0.000 0.000) 0.000 6.367 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 129 (41/42) ======================= q-point: ( 0.25 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( 0.906 0.000 0.000) 0.906 1.186 ( 0.906 0.000 0.000) 0.906 1.271 ( -3.406 0.000 0.000) 3.406 1.271 ( -3.406 0.000 0.000) 3.406 1.375 ( 0.125 0.000 -0.000) 0.125 1.375 ( 0.125 0.000 0.000) 0.125 1.397 ( 0.869 -0.000 0.000) 0.869 1.397 ( 0.869 -0.000 0.000) 0.869 1.471 ( 3.053 -0.000 0.000) 3.053 1.471 ( 3.053 0.000 0.000) 3.053 1.490 ( -0.282 -0.000 -0.000) 0.282 1.490 ( -0.282 0.000 0.000) 0.282 1.580 ( 2.020 -0.000 -0.000) 2.020 1.580 ( 2.020 0.000 0.000) 2.020 1.581 ( 0.227 0.000 -0.000) 0.227 1.581 ( 0.227 0.000 0.000) 0.227 1.661 ( -2.281 0.000 -0.000) 2.281 1.661 ( -2.281 0.000 0.000) 2.281 1.687 ( -2.394 -0.000 -0.000) 2.394 1.687 ( -2.394 0.000 0.000) 2.394 1.801 ( 2.361 0.000 -0.000) 2.361 1.801 ( 2.361 0.000 0.000) 2.361 1.839 ( 4.381 0.000 0.000) 4.381 1.839 ( 4.381 0.000 0.000) 4.381 1.906 ( -2.945 0.000 -0.000) 2.945 1.906 ( -2.945 0.000 0.000) 2.945 1.948 ( -3.775 -0.000 -0.000) 3.775 1.948 ( -3.775 -0.000 0.000) 3.775 1.977 ( -1.407 0.000 0.000) 1.407 1.977 ( -1.407 0.000 0.000) 1.407 2.023 ( -2.053 -0.000 0.000) 2.053 2.023 ( -2.053 -0.000 0.000) 2.053 2.211 ( -0.426 -0.000 -0.000) 0.426 2.211 ( -0.426 0.000 -0.000) 0.426 2.213 ( -0.449 -0.000 0.000) 0.449 2.213 ( -0.449 0.000 0.000) 0.449 2.274 ( 1.364 -0.000 0.000) 1.364 2.274 ( 1.364 0.000 0.000) 1.364 2.348 ( -2.286 0.000 0.000) 2.286 2.348 ( -2.286 0.000 0.000) 2.286 2.613 ( 1.864 -0.000 0.000) 1.864 2.613 ( 1.864 0.000 0.000) 1.864 2.624 ( 1.313 -0.000 -0.000) 1.313 2.624 ( 1.313 0.000 0.000) 1.313 2.679 ( 1.413 -0.000 0.000) 1.413 2.679 ( 1.413 0.000 0.000) 1.413 2.757 ( -2.258 0.000 0.000) 2.258 2.757 ( -2.258 0.000 0.000) 2.258 3.040 ( 1.610 -0.000 0.000) 1.610 3.040 ( 1.610 0.000 0.000) 1.610 3.052 ( 1.033 -0.000 0.000) 1.033 3.052 ( 1.033 0.000 0.000) 1.033 3.367 ( 0.016 -0.000 0.000) 0.016 3.367 ( 0.016 0.000 0.000) 0.016 3.372 ( -0.410 -0.000 0.000) 0.410 3.372 ( -0.410 0.000 0.000) 0.410 3.596 ( 0.812 0.000 0.000) 0.812 3.596 ( 0.812 0.000 0.000) 0.812 3.648 ( 0.061 0.000 0.000) 0.061 3.648 ( 0.061 -0.000 0.000) 0.061 3.686 ( -1.240 0.000 0.000) 1.240 3.686 ( -1.240 0.000 0.000) 1.240 3.711 ( -0.457 0.000 0.000) 0.457 3.711 ( -0.457 0.000 0.000) 0.457 3.746 ( 0.245 -0.000 0.000) 0.245 3.746 ( 0.245 0.000 0.000) 0.245 3.766 ( -0.903 -0.000 0.000) 0.903 3.766 ( -0.903 0.000 0.000) 0.903 3.900 ( 1.826 0.000 0.000) 1.826 3.900 ( 1.825 0.000 0.000) 1.825 3.942 ( -0.151 -0.000 0.000) 0.151 3.942 ( -0.151 0.000 0.000) 0.151 4.176 ( 2.363 0.000 -0.000) 2.363 4.176 ( 2.363 0.000 0.000) 2.363 4.187 ( 0.092 0.000 -0.000) 0.092 4.187 ( 0.092 0.000 0.000) 0.092 4.210 ( 4.268 0.000 -0.000) 4.268 4.210 ( 4.268 0.000 0.000) 4.268 4.271 ( 0.272 0.000 0.000) 0.272 4.271 ( 0.272 0.000 0.000) 0.272 4.295 ( 3.829 -0.000 0.000) 3.829 4.295 ( 3.829 0.000 0.000) 3.829 4.392 ( -1.799 0.000 0.000) 1.799 4.392 ( -1.799 0.000 0.000) 1.799 4.447 ( -1.920 -0.000 0.000) 1.920 4.447 ( -1.920 0.000 0.000) 1.920 4.487 ( -0.835 -0.000 -0.000) 0.835 4.487 ( -0.835 0.000 -0.000) 0.835 4.513 ( -2.365 -0.000 -0.000) 2.365 4.513 ( -2.365 0.000 0.000) 2.365 4.577 ( -7.667 0.000 0.000) 7.667 4.577 ( -7.667 0.000 0.000) 7.667 4.660 ( 0.015 -0.000 0.000) 0.015 4.660 ( 0.015 0.000 0.000) 0.015 4.665 ( 0.377 -0.000 0.000) 0.377 4.665 ( 0.377 0.000 0.000) 0.377 4.726 ( 0.661 -0.000 0.000) 0.661 4.726 ( 0.661 0.000 0.000) 0.661 4.751 ( -0.349 0.000 -0.000) 0.349 4.751 ( -0.349 -0.000 0.000) 0.349 4.762 ( 3.494 -0.000 -0.000) 3.494 4.762 ( 3.494 0.000 0.000) 3.494 4.841 ( -0.236 -0.000 0.000) 0.236 4.841 ( -0.236 0.000 0.000) 0.236 4.856 ( 0.706 0.000 -0.000) 0.706 4.856 ( 0.706 0.000 0.000) 0.706 4.884 ( 0.188 -0.000 0.000) 0.188 4.884 ( 0.188 -0.000 0.000) 0.188 4.903 ( 1.082 -0.000 -0.000) 1.082 4.903 ( 1.082 0.000 0.000) 1.082 5.020 ( -2.917 0.000 0.000) 2.917 5.020 ( -2.917 0.000 0.000) 2.917 5.130 ( 0.763 -0.000 0.000) 0.763 5.130 ( 0.763 -0.000 0.000) 0.763 5.141 ( 0.186 0.000 0.000) 0.186 5.141 ( 0.186 0.000 0.000) 0.186 5.257 ( -0.821 -0.000 0.000) 0.821 5.257 ( -0.821 0.000 0.000) 0.821 5.266 ( -1.176 0.000 0.000) 1.176 5.266 ( -1.176 0.000 0.000) 1.176 5.321 ( 1.162 -0.000 0.000) 1.162 5.321 ( 1.162 0.000 0.000) 1.162 5.323 ( 0.701 -0.000 -0.000) 0.701 5.323 ( 0.701 0.000 -0.000) 0.701 5.406 ( 1.129 0.000 -0.000) 1.129 5.406 ( 1.129 0.000 0.000) 1.129 5.451 ( -1.031 -0.000 0.000) 1.031 5.451 ( -1.031 0.000 0.000) 1.031 5.507 ( 0.005 0.000 0.000) 0.005 5.507 ( 0.005 0.000 0.000) 0.005 5.535 ( -0.854 0.000 0.000) 0.854 5.535 ( -0.854 0.000 0.000) 0.854 5.799 ( 3.965 0.000 0.000) 3.965 5.799 ( 3.965 0.000 0.000) 3.965 5.960 ( -3.176 0.000 0.000) 3.176 5.960 ( -3.176 0.000 0.000) 3.176 6.049 ( 1.682 0.000 0.000) 1.682 6.049 ( 1.682 0.000 0.000) 1.682 6.118 ( -1.425 0.000 0.000) 1.425 6.118 ( -1.425 0.000 0.000) 1.425 6.188 ( 3.407 -0.000 0.000) 3.407 6.188 ( 3.407 0.000 0.000) 3.407 6.338 ( -3.157 0.000 0.000) 3.157 6.338 ( -3.157 0.000 0.000) 3.157 ======================= Grid point 133 (42/42) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 4.63e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( -2.003 -0.524 0.000) 2.071 1.215 ( -2.003 -0.524 0.000) 2.071 1.215 ( 2.003 0.524 0.000) 2.071 1.215 ( 2.003 0.524 0.000) 2.071 1.384 ( -0.448 -1.063 0.000) 1.154 1.384 ( -0.448 -1.063 0.000) 1.154 1.384 ( 0.448 1.063 0.000) 1.154 1.384 ( 0.448 1.063 0.000) 1.154 1.505 ( -0.001 -0.311 0.000) 0.311 1.505 ( -0.001 -0.311 0.000) 0.311 1.505 ( 0.001 0.311 0.000) 0.311 1.505 ( 0.001 0.311 0.000) 0.311 1.600 ( -0.110 -2.636 -0.000) 2.638 1.600 ( -0.110 -2.636 0.000) 2.638 1.600 ( 0.110 2.636 0.000) 2.638 1.600 ( 0.110 2.636 0.000) 2.638 1.642 ( -0.727 -0.964 -0.000) 1.208 1.642 ( -0.727 -0.964 0.000) 1.208 1.642 ( 0.727 0.964 0.000) 1.208 1.642 ( 0.727 0.964 0.000) 1.208 1.843 ( -0.675 -2.978 0.000) 3.054 1.843 ( -0.675 -2.978 0.000) 3.054 1.843 ( 0.675 2.978 -0.000) 3.054 1.843 ( 0.675 2.978 0.000) 3.054 1.902 ( -0.161 -3.325 -0.000) 3.329 1.902 ( -0.161 -3.325 0.000) 3.329 1.902 ( 0.161 3.325 -0.000) 3.329 1.902 ( 0.161 3.325 0.000) 3.329 1.979 ( -1.789 -0.495 0.000) 1.856 1.979 ( -1.789 -0.495 0.000) 1.856 1.979 ( 1.789 0.495 0.000) 1.856 1.979 ( 1.789 0.495 0.000) 1.856 2.204 ( -0.006 -0.374 -0.000) 0.374 2.204 ( -0.006 -0.374 0.000) 0.374 2.204 ( 0.006 0.374 -0.000) 0.374 2.204 ( 0.006 0.374 0.000) 0.374 2.309 ( -1.158 -1.374 0.000) 1.797 2.309 ( -1.158 -1.374 0.000) 1.797 2.309 ( 1.158 1.374 0.000) 1.797 2.309 ( 1.158 1.374 0.000) 1.797 2.637 ( -0.017 -2.058 -0.000) 2.058 2.637 ( -0.017 -2.058 0.000) 2.058 2.637 ( 0.017 2.058 0.000) 2.058 2.637 ( 0.017 2.058 0.000) 2.058 2.712 ( -1.924 -0.528 0.000) 1.995 2.712 ( -1.924 -0.528 0.000) 1.995 2.712 ( 1.924 0.528 0.000) 1.995 2.712 ( 1.924 0.528 0.000) 1.995 3.062 ( -0.057 -0.920 0.000) 0.921 3.062 ( -0.057 -0.920 0.000) 0.921 3.062 ( 0.057 0.920 0.000) 0.921 3.062 ( 0.057 0.920 0.000) 0.921 3.367 ( -0.003 -1.337 0.000) 1.337 3.367 ( -0.003 -1.337 0.000) 1.337 3.367 ( 0.003 1.337 0.000) 1.337 3.367 ( 0.003 1.337 0.000) 1.337 3.622 ( -1.615 -0.477 0.000) 1.684 3.622 ( -1.615 -0.477 0.000) 1.684 3.622 ( 1.615 0.477 -0.000) 1.684 3.622 ( 1.615 0.477 0.000) 1.684 3.694 ( -0.988 -0.418 0.000) 1.073 3.694 ( -0.988 -0.418 0.000) 1.073 3.694 ( 0.988 0.418 0.000) 1.073 3.694 ( 0.988 0.418 0.000) 1.073 3.753 ( -0.116 -1.232 0.000) 1.237 3.753 ( -0.116 -1.232 0.000) 1.237 3.753 ( 0.116 1.232 0.000) 1.237 3.753 ( 0.116 1.232 0.000) 1.237 3.930 ( -0.949 -0.350 0.000) 1.012 3.930 ( -0.949 -0.350 0.000) 1.012 3.930 ( 0.949 0.350 0.000) 1.012 3.930 ( 0.949 0.350 0.000) 1.012 4.195 ( -0.062 -1.145 -0.000) 1.146 4.195 ( -0.062 -1.145 0.000) 1.146 4.195 ( 0.062 1.145 0.000) 1.146 4.195 ( 0.062 1.145 0.000) 1.146 4.275 ( -0.498 -2.049 0.000) 2.108 4.275 ( -0.498 -2.049 0.000) 2.108 4.275 ( 0.498 2.049 0.000) 2.108 4.275 ( 0.498 2.049 0.000) 2.108 4.371 ( -0.393 -0.055 0.000) 0.397 4.371 ( -0.393 -0.055 0.000) 0.397 4.371 ( 0.393 0.055 0.000) 0.397 4.371 ( 0.393 0.055 0.000) 0.397 4.421 ( -2.719 -3.368 0.000) 4.328 4.421 ( -2.719 -3.368 0.000) 4.328 4.421 ( 2.719 3.368 0.000) 4.328 4.421 ( 2.719 3.368 0.000) 4.328 4.499 ( -0.004 -1.979 0.000) 1.979 4.499 ( -0.004 -1.979 0.000) 1.979 4.499 ( 0.004 1.979 -0.000) 1.979 4.499 ( 0.004 1.979 0.000) 1.979 4.664 ( -0.150 -0.337 0.000) 0.369 4.664 ( -0.150 -0.337 0.000) 0.369 4.664 ( 0.150 0.337 0.000) 0.369 4.664 ( 0.150 0.337 0.000) 0.369 4.740 ( -0.279 -1.099 0.000) 1.134 4.740 ( -0.279 -1.099 0.000) 1.134 4.740 ( 0.279 1.099 0.000) 1.134 4.740 ( 0.279 1.099 0.000) 1.134 4.815 ( -1.418 -0.891 0.000) 1.675 4.815 ( -1.418 -0.891 0.000) 1.675 4.815 ( 1.418 0.891 0.000) 1.675 4.815 ( 1.418 0.891 0.000) 1.675 4.875 ( -0.351 -1.085 0.000) 1.140 4.875 ( -0.351 -1.085 0.000) 1.140 4.875 ( 0.351 1.085 0.000) 1.140 4.875 ( 0.351 1.085 0.000) 1.140 4.952 ( -3.955 -0.000 0.000) 3.955 4.952 ( -3.955 -0.000 0.000) 3.955 4.952 ( 3.955 0.000 0.000) 3.955 4.952 ( 3.955 0.000 0.000) 3.955 5.141 ( -0.051 -0.768 0.000) 0.769 5.141 ( -0.051 -0.768 0.000) 0.769 5.141 ( 0.051 0.768 0.000) 0.769 5.141 ( 0.051 0.768 0.000) 0.769 5.252 ( -0.262 -0.009 0.000) 0.262 5.252 ( -0.262 -0.009 0.000) 0.262 5.252 ( 0.262 0.009 0.000) 0.262 5.252 ( 0.262 0.009 0.000) 0.262 5.331 ( -0.001 -1.634 0.000) 1.634 5.331 ( -0.001 -1.634 0.000) 1.634 5.331 ( 0.001 1.634 0.000) 1.634 5.331 ( 0.001 1.634 0.000) 1.634 5.429 ( -0.643 -1.063 0.000) 1.242 5.429 ( -0.643 -1.063 0.000) 1.242 5.429 ( 0.643 1.063 0.000) 1.242 5.429 ( 0.643 1.063 0.000) 1.242 5.517 ( -0.479 -0.805 0.000) 0.937 5.517 ( -0.479 -0.805 0.000) 0.937 5.517 ( 0.479 0.805 0.000) 0.937 5.517 ( 0.479 0.805 0.000) 0.937 5.884 ( -4.796 -0.192 0.000) 4.800 5.884 ( -4.796 -0.192 0.000) 4.800 5.884 ( 4.796 0.192 0.000) 4.800 5.884 ( 4.796 0.192 0.000) 4.800 6.085 ( -1.555 -0.656 0.000) 1.688 6.085 ( -1.555 -0.656 0.000) 1.688 6.085 ( 1.555 0.656 0.000) 1.688 6.085 ( 1.555 0.656 0.000) 1.688 6.264 ( -4.186 -0.444 0.000) 4.209 6.264 ( -4.186 -0.444 0.000) 4.209 6.264 ( 4.186 0.444 0.000) 4.209 6.264 ( 4.186 0.444 0.000) 4.209 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/13824 10.0 80.490 101.931 69.361 0.000 0.000 0.000 3/13824 20.0 14.715 29.210 14.496 0.000 0.000 0.000 3/13824 30.0 6.119 13.961 5.812 0.000 0.000 0.000 3/13824 40.0 3.407 8.188 3.129 0.000 0.000 0.000 3/13824 50.0 2.251 5.517 2.013 0.000 0.000 0.000 3/13824 60.0 1.656 4.092 1.451 0.000 0.000 0.000 3/13824 70.0 1.306 3.238 1.126 0.000 0.000 0.000 3/13824 80.0 1.079 2.679 0.919 0.000 0.000 0.000 3/13824 90.0 0.921 2.288 0.777 0.000 0.000 0.000 3/13824 100.0 0.804 2.000 0.674 0.000 0.000 0.000 3/13824 110.0 0.715 1.778 0.596 0.000 0.000 0.000 3/13824 120.0 0.644 1.603 0.534 0.000 0.000 0.000 3/13824 130.0 0.587 1.460 0.485 0.000 0.000 0.000 3/13824 140.0 0.539 1.342 0.444 0.000 0.000 0.000 3/13824 150.0 0.499 1.242 0.410 0.000 0.000 0.000 3/13824 160.0 0.465 1.156 0.381 0.000 0.000 0.000 3/13824 170.0 0.435 1.082 0.356 0.000 0.000 0.000 3/13824 180.0 0.409 1.017 0.334 0.000 0.000 0.000 3/13824 190.0 0.386 0.960 0.315 0.000 0.000 0.000 3/13824 200.0 0.365 0.909 0.297 0.000 0.000 0.000 3/13824 210.0 0.347 0.863 0.282 0.000 0.000 0.000 3/13824 220.0 0.330 0.822 0.268 0.000 0.000 0.000 3/13824 230.0 0.315 0.784 0.256 0.000 0.000 0.000 3/13824 240.0 0.301 0.750 0.245 0.000 0.000 0.000 3/13824 250.0 0.289 0.719 0.234 0.000 0.000 0.000 3/13824 260.0 0.277 0.690 0.225 0.000 0.000 0.000 3/13824 270.0 0.267 0.664 0.216 0.000 0.000 0.000 3/13824 280.0 0.257 0.639 0.208 0.000 0.000 0.000 3/13824 290.0 0.248 0.617 0.201 0.000 0.000 0.000 3/13824 300.0 0.239 0.596 0.194 0.000 0.000 0.000 3/13824 310.0 0.231 0.576 0.187 0.000 0.000 0.000 3/13824 320.0 0.224 0.558 0.181 0.000 0.000 0.000 3/13824 330.0 0.217 0.540 0.176 0.000 0.000 0.000 3/13824 340.0 0.211 0.524 0.170 0.000 0.000 0.000 3/13824 350.0 0.204 0.509 0.165 0.000 0.000 0.000 3/13824 360.0 0.199 0.495 0.161 0.000 0.000 0.000 3/13824 370.0 0.193 0.481 0.156 0.000 0.000 0.000 3/13824 380.0 0.188 0.468 0.152 0.000 0.000 0.000 3/13824 390.0 0.183 0.456 0.148 0.000 0.000 0.000 3/13824 400.0 0.178 0.444 0.144 0.000 0.000 0.000 3/13824 410.0 0.174 0.433 0.141 0.000 0.000 0.000 3/13824 420.0 0.170 0.423 0.137 0.000 0.000 0.000 3/13824 430.0 0.166 0.413 0.134 0.000 0.000 0.000 3/13824 440.0 0.162 0.404 0.131 0.000 0.000 0.000 3/13824 450.0 0.158 0.395 0.128 0.000 0.000 0.000 3/13824 460.0 0.155 0.386 0.125 0.000 0.000 0.000 3/13824 470.0 0.152 0.378 0.122 0.000 0.000 0.000 3/13824 480.0 0.148 0.370 0.120 0.000 0.000 0.000 3/13824 490.0 0.145 0.362 0.117 0.000 0.000 0.000 3/13824 500.0 0.142 0.355 0.115 0.000 0.000 0.000 3/13824 510.0 0.140 0.348 0.113 0.000 0.000 0.000 3/13824 520.0 0.137 0.341 0.110 0.000 0.000 0.000 3/13824 530.0 0.134 0.335 0.108 0.000 0.000 0.000 3/13824 540.0 0.132 0.328 0.106 0.000 0.000 0.000 3/13824 550.0 0.129 0.322 0.104 0.000 0.000 0.000 3/13824 560.0 0.127 0.317 0.102 0.000 0.000 0.000 3/13824 570.0 0.125 0.311 0.101 0.000 0.000 0.000 3/13824 580.0 0.123 0.306 0.099 0.000 0.000 0.000 3/13824 590.0 0.121 0.300 0.097 0.000 0.000 0.000 3/13824 600.0 0.119 0.295 0.096 0.000 0.000 0.000 3/13824 610.0 0.117 0.290 0.094 0.000 0.000 0.000 3/13824 620.0 0.115 0.286 0.092 0.000 0.000 0.000 3/13824 630.0 0.113 0.281 0.091 0.000 0.000 0.000 3/13824 640.0 0.111 0.277 0.090 0.000 0.000 0.000 3/13824 650.0 0.109 0.273 0.088 0.000 0.000 0.000 3/13824 660.0 0.108 0.268 0.087 0.000 0.000 0.000 3/13824 670.0 0.106 0.264 0.085 0.000 0.000 0.000 3/13824 680.0 0.105 0.260 0.084 0.000 0.000 0.000 3/13824 690.0 0.103 0.257 0.083 0.000 0.000 0.000 3/13824 700.0 0.102 0.253 0.082 0.000 0.000 0.000 3/13824 710.0 0.100 0.249 0.081 0.000 0.000 0.000 3/13824 720.0 0.099 0.246 0.080 0.000 0.000 0.000 3/13824 730.0 0.097 0.243 0.078 0.000 0.000 0.000 3/13824 740.0 0.096 0.239 0.077 0.000 0.000 0.000 3/13824 750.0 0.095 0.236 0.076 0.000 0.000 0.000 3/13824 760.0 0.093 0.233 0.075 0.000 0.000 0.000 3/13824 770.0 0.092 0.230 0.074 0.000 0.000 0.000 3/13824 780.0 0.091 0.227 0.073 0.000 0.000 0.000 3/13824 790.0 0.090 0.224 0.072 0.000 0.000 0.000 3/13824 800.0 0.089 0.221 0.072 0.000 0.000 0.000 3/13824 810.0 0.088 0.219 0.071 0.000 0.000 0.000 3/13824 820.0 0.087 0.216 0.070 0.000 0.000 0.000 3/13824 830.0 0.086 0.213 0.069 0.000 0.000 0.000 3/13824 840.0 0.085 0.211 0.068 0.000 0.000 0.000 3/13824 850.0 0.084 0.208 0.067 0.000 0.000 0.000 3/13824 860.0 0.083 0.206 0.067 0.000 0.000 0.000 3/13824 870.0 0.082 0.203 0.066 0.000 0.000 0.000 3/13824 880.0 0.081 0.201 0.065 0.000 0.000 0.000 3/13824 890.0 0.080 0.199 0.064 0.000 0.000 0.000 3/13824 900.0 0.079 0.197 0.064 0.000 0.000 0.000 3/13824 910.0 0.078 0.195 0.063 0.000 0.000 0.000 3/13824 920.0 0.077 0.192 0.062 0.000 0.000 0.000 3/13824 930.0 0.076 0.190 0.061 0.000 0.000 0.000 3/13824 940.0 0.076 0.188 0.061 0.000 0.000 0.000 3/13824 950.0 0.075 0.186 0.060 0.000 0.000 0.000 3/13824 960.0 0.074 0.184 0.060 0.000 0.000 0.000 3/13824 970.0 0.073 0.182 0.059 0.000 0.000 0.000 3/13824 980.0 0.072 0.181 0.058 0.000 0.000 0.000 3/13824 990.0 0.072 0.179 0.058 0.000 0.000 0.000 3/13824 1000.0 0.071 0.177 0.057 0.000 0.000 0.000 3/13824 Thermal conductivity related properties were written into "kappa-m4122.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:50:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|