----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 10:02:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.386470509999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.753493929999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.597482440000000 Atomic positions (fractional): *1 Cs 0.58073745947555 0.75000000000000 0.32783965170668 132.905 2 Cs 0.41926254052445 0.25000000000000 0.67216034829332 132.905 3 Cs 0.08073745947555 0.75000000000000 0.17216034829332 132.905 4 Cs 0.91926254052445 0.25000000000000 0.82783965170668 132.905 *5 Pb 0.66129531931673 0.25000000000000 0.06049604316671 207.200 6 Pb 0.33870468068327 0.75000000000000 0.93950395683329 207.200 7 Pb 0.16129531931673 0.25000000000000 0.43950395683329 207.200 8 Pb 0.83870468068327 0.75000000000000 0.56049604316671 207.200 *9 I 0.84037519454395 0.75000000000000 0.99831332171170 126.904 10 I 0.15962480545605 0.25000000000000 0.00168667828830 126.904 11 I 0.34037519454395 0.75000000000000 0.50168667828830 126.904 12 I 0.65962480545605 0.25000000000000 0.49831332171170 126.904 *13 I 0.53235267811972 0.25000000000000 0.88708761430054 126.904 14 I 0.46764732188028 0.75000000000000 0.11291238569946 126.904 15 I 0.03235267811972 0.25000000000000 0.61291238569946 126.904 16 I 0.96764732188028 0.75000000000000 0.38708761430054 126.904 *17 I 0.79878055220267 0.25000000000000 0.21534174238003 126.904 18 I 0.20121944779733 0.75000000000000 0.78465825761997 126.904 19 I 0.29878055220267 0.25000000000000 0.28465825761997 126.904 20 I 0.70121944779733 0.75000000000000 0.71534174238003 126.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 10.386470509999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.753493929999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.597482440000000 Atomic positions (fractional): *1 Cs 0.58073745947555 0.75000000000000 0.32783965170668 132.905 > 1 2 Cs 0.41926254052445 0.25000000000000 0.67216034829332 132.905 > 2 3 Cs 0.08073745947555 0.75000000000000 0.17216034829332 132.905 > 3 4 Cs 0.91926254052445 0.25000000000000 0.82783965170668 132.905 > 4 *5 Pb 0.66129531931673 0.25000000000000 0.06049604316671 207.200 > 5 6 Pb 0.33870468068327 0.75000000000000 0.93950395683329 207.200 > 6 7 Pb 0.16129531931673 0.25000000000000 0.43950395683329 207.200 > 7 8 Pb 0.83870468068327 0.75000000000000 0.56049604316671 207.200 > 8 *9 I 0.84037519454395 0.75000000000000 0.99831332171170 126.904 > 9 10 I 0.15962480545605 0.25000000000000 0.00168667828830 126.904 > 10 11 I 0.34037519454395 0.75000000000000 0.50168667828830 126.904 > 11 12 I 0.65962480545605 0.25000000000000 0.49831332171170 126.904 > 12 *13 I 0.53235267811972 0.25000000000000 0.88708761430054 126.904 > 13 14 I 0.46764732188028 0.75000000000000 0.11291238569946 126.904 > 14 15 I 0.03235267811972 0.25000000000000 0.61291238569946 126.904 > 15 16 I 0.96764732188028 0.75000000000000 0.38708761430054 126.904 > 16 *17 I 0.79878055220267 0.25000000000000 0.21534174238003 126.904 > 17 18 I 0.20121944779733 0.75000000000000 0.78465825761997 126.904 > 18 19 I 0.29878055220267 0.25000000000000 0.28465825761997 126.904 > 19 20 I 0.70121944779733 0.75000000000000 0.71534174238003 126.904 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 20.772941019999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.260481789999998 0.000000000000000 c 0.000000000000000 0.000000000000000 17.597482440000000 Atomic positions (fractional): *1 Cs 0.29036872973777 0.25000000000000 0.32783965170668 132.905 > 1 2 Cs 0.79036872973777 0.25000000000000 0.32783965170668 132.905 > 1 3 Cs 0.29036872973777 0.58333333333333 0.32783965170668 132.905 > 1 4 Cs 0.79036872973777 0.58333333333333 0.32783965170668 132.905 > 1 5 Cs 0.29036872973777 0.91666666666667 0.32783965170668 132.905 > 1 6 Cs 0.79036872973777 0.91666666666667 0.32783965170668 132.905 > 1 7 Cs 0.20963127026223 0.08333333333333 0.67216034829332 132.905 > 2 8 Cs 0.70963127026223 0.08333333333333 0.67216034829332 132.905 > 2 9 Cs 0.20963127026223 0.41666666666667 0.67216034829332 132.905 > 2 10 Cs 0.70963127026223 0.41666666666667 0.67216034829332 132.905 > 2 11 Cs 0.20963127026223 0.75000000000000 0.67216034829332 132.905 > 2 12 Cs 0.70963127026223 0.75000000000000 0.67216034829332 132.905 > 2 13 Cs 0.04036872973777 0.25000000000000 0.17216034829332 132.905 > 3 14 Cs 0.54036872973777 0.25000000000000 0.17216034829332 132.905 > 3 15 Cs 0.04036872973777 0.58333333333333 0.17216034829332 132.905 > 3 16 Cs 0.54036872973777 0.58333333333333 0.17216034829332 132.905 > 3 17 Cs 0.04036872973777 0.91666666666667 0.17216034829332 132.905 > 3 18 Cs 0.54036872973777 0.91666666666667 0.17216034829332 132.905 > 3 19 Cs 0.45963127026223 0.08333333333333 0.82783965170668 132.905 > 4 20 Cs 0.95963127026223 0.08333333333333 0.82783965170668 132.905 > 4 21 Cs 0.45963127026223 0.41666666666667 0.82783965170668 132.905 > 4 22 Cs 0.95963127026223 0.41666666666667 0.82783965170668 132.905 > 4 23 Cs 0.45963127026223 0.75000000000000 0.82783965170668 132.905 > 4 24 Cs 0.95963127026223 0.75000000000000 0.82783965170668 132.905 > 4 *25 Pb 0.33064765965836 0.08333333333333 0.06049604316671 207.200 > 5 26 Pb 0.83064765965836 0.08333333333333 0.06049604316671 207.200 > 5 27 Pb 0.33064765965836 0.41666666666667 0.06049604316671 207.200 > 5 28 Pb 0.83064765965836 0.41666666666667 0.06049604316671 207.200 > 5 29 Pb 0.33064765965836 0.75000000000000 0.06049604316671 207.200 > 5 30 Pb 0.83064765965836 0.75000000000000 0.06049604316671 207.200 > 5 31 Pb 0.16935234034164 0.25000000000000 0.93950395683329 207.200 > 6 32 Pb 0.66935234034164 0.25000000000000 0.93950395683329 207.200 > 6 33 Pb 0.16935234034164 0.58333333333333 0.93950395683329 207.200 > 6 34 Pb 0.66935234034164 0.58333333333333 0.93950395683329 207.200 > 6 35 Pb 0.16935234034164 0.91666666666667 0.93950395683329 207.200 > 6 36 Pb 0.66935234034164 0.91666666666667 0.93950395683329 207.200 > 6 37 Pb 0.08064765965836 0.08333333333333 0.43950395683329 207.200 > 7 38 Pb 0.58064765965836 0.08333333333333 0.43950395683329 207.200 > 7 39 Pb 0.08064765965836 0.41666666666667 0.43950395683329 207.200 > 7 40 Pb 0.58064765965836 0.41666666666667 0.43950395683329 207.200 > 7 41 Pb 0.08064765965836 0.75000000000000 0.43950395683329 207.200 > 7 42 Pb 0.58064765965836 0.75000000000000 0.43950395683329 207.200 > 7 43 Pb 0.41935234034164 0.25000000000000 0.56049604316671 207.200 > 8 44 Pb 0.91935234034164 0.25000000000000 0.56049604316671 207.200 > 8 45 Pb 0.41935234034164 0.58333333333333 0.56049604316671 207.200 > 8 46 Pb 0.91935234034164 0.58333333333333 0.56049604316671 207.200 > 8 47 Pb 0.41935234034164 0.91666666666667 0.56049604316671 207.200 > 8 48 Pb 0.91935234034164 0.91666666666667 0.56049604316671 207.200 > 8 *49 I 0.42018759727197 0.25000000000000 0.99831332171170 126.904 > 9 50 I 0.92018759727197 0.25000000000000 0.99831332171170 126.904 > 9 51 I 0.42018759727197 0.58333333333333 0.99831332171170 126.904 > 9 52 I 0.92018759727197 0.58333333333333 0.99831332171170 126.904 > 9 53 I 0.42018759727197 0.91666666666667 0.99831332171170 126.904 > 9 54 I 0.92018759727197 0.91666666666667 0.99831332171170 126.904 > 9 55 I 0.07981240272803 0.08333333333333 0.00168667828830 126.904 > 10 56 I 0.57981240272803 0.08333333333333 0.00168667828830 126.904 > 10 57 I 0.07981240272803 0.41666666666667 0.00168667828830 126.904 > 10 58 I 0.57981240272803 0.41666666666667 0.00168667828830 126.904 > 10 59 I 0.07981240272803 0.75000000000000 0.00168667828830 126.904 > 10 60 I 0.57981240272803 0.75000000000000 0.00168667828830 126.904 > 10 61 I 0.17018759727197 0.25000000000000 0.50168667828830 126.904 > 11 62 I 0.67018759727197 0.25000000000000 0.50168667828830 126.904 > 11 63 I 0.17018759727197 0.58333333333333 0.50168667828830 126.904 > 11 64 I 0.67018759727197 0.58333333333333 0.50168667828830 126.904 > 11 65 I 0.17018759727197 0.91666666666667 0.50168667828830 126.904 > 11 66 I 0.67018759727197 0.91666666666667 0.50168667828830 126.904 > 11 67 I 0.32981240272803 0.08333333333333 0.49831332171170 126.904 > 12 68 I 0.82981240272803 0.08333333333333 0.49831332171170 126.904 > 12 69 I 0.32981240272803 0.41666666666667 0.49831332171170 126.904 > 12 70 I 0.82981240272803 0.41666666666667 0.49831332171170 126.904 > 12 71 I 0.32981240272803 0.75000000000000 0.49831332171170 126.904 > 12 72 I 0.82981240272803 0.75000000000000 0.49831332171170 126.904 > 12 *73 I 0.26617633905986 0.08333333333333 0.88708761430054 126.904 > 13 74 I 0.76617633905986 0.08333333333333 0.88708761430054 126.904 > 13 75 I 0.26617633905986 0.41666666666667 0.88708761430054 126.904 > 13 76 I 0.76617633905986 0.41666666666667 0.88708761430054 126.904 > 13 77 I 0.26617633905986 0.75000000000000 0.88708761430054 126.904 > 13 78 I 0.76617633905986 0.75000000000000 0.88708761430054 126.904 > 13 79 I 0.23382366094014 0.25000000000000 0.11291238569946 126.904 > 14 80 I 0.73382366094014 0.25000000000000 0.11291238569946 126.904 > 14 81 I 0.23382366094014 0.58333333333333 0.11291238569946 126.904 > 14 82 I 0.73382366094014 0.58333333333333 0.11291238569946 126.904 > 14 83 I 0.23382366094014 0.91666666666667 0.11291238569946 126.904 > 14 84 I 0.73382366094014 0.91666666666667 0.11291238569946 126.904 > 14 85 I 0.01617633905986 0.08333333333333 0.61291238569946 126.904 > 15 86 I 0.51617633905986 0.08333333333333 0.61291238569946 126.904 > 15 87 I 0.01617633905986 0.41666666666667 0.61291238569946 126.904 > 15 88 I 0.51617633905986 0.41666666666667 0.61291238569946 126.904 > 15 89 I 0.01617633905986 0.75000000000000 0.61291238569946 126.904 > 15 90 I 0.51617633905986 0.75000000000000 0.61291238569946 126.904 > 15 91 I 0.48382366094014 0.25000000000000 0.38708761430054 126.904 > 16 92 I 0.98382366094014 0.25000000000000 0.38708761430054 126.904 > 16 93 I 0.48382366094014 0.58333333333333 0.38708761430054 126.904 > 16 94 I 0.98382366094014 0.58333333333333 0.38708761430054 126.904 > 16 95 I 0.48382366094014 0.91666666666667 0.38708761430054 126.904 > 16 96 I 0.98382366094014 0.91666666666667 0.38708761430054 126.904 > 16 *97 I 0.39939027610133 0.08333333333333 0.21534174238003 126.904 > 17 98 I 0.89939027610133 0.08333333333333 0.21534174238003 126.904 > 17 99 I 0.39939027610133 0.41666666666667 0.21534174238003 126.904 > 17 100 I 0.89939027610133 0.41666666666667 0.21534174238003 126.904 > 17 101 I 0.39939027610133 0.75000000000000 0.21534174238003 126.904 > 17 102 I 0.89939027610133 0.75000000000000 0.21534174238003 126.904 > 17 103 I 0.10060972389867 0.25000000000000 0.78465825761997 126.904 > 18 104 I 0.60060972389867 0.25000000000000 0.78465825761997 126.904 > 18 105 I 0.10060972389867 0.58333333333333 0.78465825761997 126.904 > 18 106 I 0.60060972389867 0.58333333333333 0.78465825761997 126.904 > 18 107 I 0.10060972389867 0.91666666666667 0.78465825761997 126.904 > 18 108 I 0.60060972389867 0.91666666666667 0.78465825761997 126.904 > 18 109 I 0.14939027610133 0.08333333333333 0.28465825761997 126.904 > 19 110 I 0.64939027610133 0.08333333333333 0.28465825761997 126.904 > 19 111 I 0.14939027610133 0.41666666666667 0.28465825761997 126.904 > 19 112 I 0.64939027610133 0.41666666666667 0.28465825761997 126.904 > 19 113 I 0.14939027610133 0.75000000000000 0.28465825761997 126.904 > 19 114 I 0.64939027610133 0.75000000000000 0.28465825761997 126.904 > 19 115 I 0.35060972389867 0.25000000000000 0.71534174238003 126.904 > 20 116 I 0.85060972389867 0.25000000000000 0.71534174238003 126.904 > 20 117 I 0.35060972389867 0.58333333333333 0.71534174238003 126.904 > 20 118 I 0.85060972389867 0.58333333333333 0.71534174238003 126.904 > 20 119 I 0.35060972389867 0.91666666666667 0.71534174238003 126.904 > 20 120 I 0.85060972389867 0.91666666666667 0.71534174238003 126.904 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8704189 0.0000000 0.0000000 0.0000000 5.6058655 0.0000000 0.0000000 0.0000000 4.8353579 -------------------------- Born effective charges -------------------------- 1 Cs 1.5229367 0.0000000 0.1135442 0.0000000 1.1715801 0.0000000 -0.1440689 0.0000000 1.5628296 2 Cs 1.5229367 0.0000000 0.1135442 0.0000000 1.1715801 0.0000000 -0.1440689 0.0000000 1.5628296 3 Cs 1.5229367 0.0000000 -0.1135442 0.0000000 1.1715801 0.0000000 0.1440689 0.0000000 1.5628296 4 Cs 1.5229367 0.0000000 -0.1135442 0.0000000 1.1715801 0.0000000 0.1440689 0.0000000 1.5628296 5 Pb 2.6881012 0.0000000 0.5197622 0.0000000 4.3068051 0.0000000 0.5133013 0.0000000 2.8146245 6 Pb 2.6881012 0.0000000 0.5197622 0.0000000 4.3068051 0.0000000 0.5133013 0.0000000 2.8146245 7 Pb 2.6881012 0.0000000 -0.5197622 0.0000000 4.3068051 0.0000000 -0.5133013 0.0000000 2.8146245 8 Pb 2.6881012 0.0000000 -0.5197622 0.0000000 4.3068051 0.0000000 -0.5133013 0.0000000 2.8146245 9 I -1.3497459 0.0000000 0.4737543 0.0000000 -2.5668896 0.0000000 0.3695300 0.0000000 -0.9548678 10 I -1.3497459 0.0000000 0.4737543 0.0000000 -2.5668896 0.0000000 0.3695300 0.0000000 -0.9548678 11 I -1.3497459 0.0000000 -0.4737543 0.0000000 -2.5668896 0.0000000 -0.3695300 0.0000000 -0.9548678 12 I -1.3497459 0.0000000 -0.4737543 0.0000000 -2.5668896 0.0000000 -0.3695300 0.0000000 -0.9548678 13 I -1.5562735 0.0000000 -0.2062193 0.0000000 -2.0904049 0.0000000 -0.1822006 0.0000000 -1.4795787 14 I -1.5562735 0.0000000 -0.2062193 0.0000000 -2.0904049 0.0000000 -0.1822006 0.0000000 -1.4795787 15 I -1.5562735 0.0000000 0.2062193 0.0000000 -2.0904049 0.0000000 0.1822006 0.0000000 -1.4795787 16 I -1.5562735 0.0000000 0.2062193 0.0000000 -2.0904049 0.0000000 0.1822006 0.0000000 -1.4795787 17 I -1.3050185 0.0000000 -0.5813576 0.0000000 -0.8210907 0.0000000 -0.5609788 0.0000000 -1.9430077 18 I -1.3050185 0.0000000 -0.5813576 0.0000000 -0.8210907 0.0000000 -0.5609788 0.0000000 -1.9430077 19 I -1.3050185 0.0000000 0.5813576 0.0000000 -0.8210907 0.0000000 0.5609788 0.0000000 -1.9430077 20 I -1.3050185 0.0000000 0.5813576 0.0000000 -0.8210907 0.0000000 0.5609788 0.0000000 -1.9430077 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1490 Number of blocks in projector: 1490 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: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1490, 1465), data: False |-- (200, 200), data: True |-- (200, 200), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 320 - Time: 2.128 Solver_block: 200 / 320 - Time: 2.141 Solver_block: 300 / 320 - Time: 2.132 Solver_block: 320 / 320 - Time: 0.523 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.958 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1490 Number of blocks in projector: 1490 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: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1490, 1465), data: False |-- (200, 200), data: True |-- (200, 200), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), 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 10:02:25]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:02:26]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.386470509999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.753493929999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.597482440000000 Atomic positions (fractional): 1 Cs 0.58073745947555 0.75000000000000 0.32783965170668 132.905 2 Cs 0.41926254052445 0.25000000000000 0.67216034829332 132.905 3 Cs 0.08073745947555 0.75000000000000 0.17216034829332 132.905 4 Cs 0.91926254052445 0.25000000000000 0.82783965170668 132.905 5 Pb 0.66129531931673 0.25000000000000 0.06049604316671 207.200 6 Pb 0.33870468068327 0.75000000000000 0.93950395683329 207.200 7 Pb 0.16129531931673 0.25000000000000 0.43950395683329 207.200 8 Pb 0.83870468068327 0.75000000000000 0.56049604316671 207.200 9 I 0.84037519454395 0.75000000000000 0.99831332171170 126.904 10 I 0.15962480545605 0.25000000000000 0.00168667828830 126.904 11 I 0.34037519454395 0.75000000000000 0.50168667828830 126.904 12 I 0.65962480545605 0.25000000000000 0.49831332171170 126.904 13 I 0.53235267811972 0.25000000000000 0.88708761430054 126.904 14 I 0.46764732188028 0.75000000000000 0.11291238569946 126.904 15 I 0.03235267811972 0.25000000000000 0.61291238569946 126.904 16 I 0.96764732188028 0.75000000000000 0.38708761430054 126.904 17 I 0.79878055220267 0.25000000000000 0.21534174238003 126.904 18 I 0.20121944779733 0.75000000000000 0.78465825761997 126.904 19 I 0.29878055220267 0.25000000000000 0.28465825761997 126.904 20 I 0.70121944779733 0.75000000000000 0.71534174238003 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.772941019999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.260481789999998 0.000000000000000 c 0.000000000000000 0.000000000000000 17.597482440000000 Atomic positions (fractional): 1 Cs 0.29036872973777 0.25000000000000 0.32783965170668 132.905 > 1 2 Cs 0.79036872973777 0.25000000000000 0.32783965170668 132.905 > 1 3 Cs 0.29036872973777 0.58333333333333 0.32783965170668 132.905 > 1 4 Cs 0.79036872973777 0.58333333333333 0.32783965170668 132.905 > 1 5 Cs 0.29036872973777 0.91666666666667 0.32783965170668 132.905 > 1 6 Cs 0.79036872973777 0.91666666666667 0.32783965170668 132.905 > 1 7 Cs 0.20963127026223 0.08333333333333 0.67216034829332 132.905 > 7 8 Cs 0.70963127026223 0.08333333333333 0.67216034829332 132.905 > 7 9 Cs 0.20963127026223 0.41666666666667 0.67216034829332 132.905 > 7 10 Cs 0.70963127026223 0.41666666666667 0.67216034829332 132.905 > 7 11 Cs 0.20963127026223 0.75000000000000 0.67216034829332 132.905 > 7 12 Cs 0.70963127026223 0.75000000000000 0.67216034829332 132.905 > 7 13 Cs 0.04036872973777 0.25000000000000 0.17216034829332 132.905 > 13 14 Cs 0.54036872973777 0.25000000000000 0.17216034829332 132.905 > 13 15 Cs 0.04036872973777 0.58333333333333 0.17216034829332 132.905 > 13 16 Cs 0.54036872973777 0.58333333333333 0.17216034829332 132.905 > 13 17 Cs 0.04036872973777 0.91666666666667 0.17216034829332 132.905 > 13 18 Cs 0.54036872973777 0.91666666666667 0.17216034829332 132.905 > 13 19 Cs 0.45963127026223 0.08333333333333 0.82783965170668 132.905 > 19 20 Cs 0.95963127026223 0.08333333333333 0.82783965170668 132.905 > 19 21 Cs 0.45963127026223 0.41666666666667 0.82783965170668 132.905 > 19 22 Cs 0.95963127026223 0.41666666666667 0.82783965170668 132.905 > 19 23 Cs 0.45963127026223 0.75000000000000 0.82783965170668 132.905 > 19 24 Cs 0.95963127026223 0.75000000000000 0.82783965170668 132.905 > 19 25 Pb 0.33064765965836 0.08333333333333 0.06049604316671 207.200 > 25 26 Pb 0.83064765965836 0.08333333333333 0.06049604316671 207.200 > 25 27 Pb 0.33064765965836 0.41666666666667 0.06049604316671 207.200 > 25 28 Pb 0.83064765965836 0.41666666666667 0.06049604316671 207.200 > 25 29 Pb 0.33064765965836 0.75000000000000 0.06049604316671 207.200 > 25 30 Pb 0.83064765965836 0.75000000000000 0.06049604316671 207.200 > 25 31 Pb 0.16935234034164 0.25000000000000 0.93950395683329 207.200 > 31 32 Pb 0.66935234034164 0.25000000000000 0.93950395683329 207.200 > 31 33 Pb 0.16935234034164 0.58333333333333 0.93950395683329 207.200 > 31 34 Pb 0.66935234034164 0.58333333333333 0.93950395683329 207.200 > 31 35 Pb 0.16935234034164 0.91666666666667 0.93950395683329 207.200 > 31 36 Pb 0.66935234034164 0.91666666666667 0.93950395683329 207.200 > 31 37 Pb 0.08064765965836 0.08333333333333 0.43950395683329 207.200 > 37 38 Pb 0.58064765965836 0.08333333333333 0.43950395683329 207.200 > 37 39 Pb 0.08064765965836 0.41666666666667 0.43950395683329 207.200 > 37 40 Pb 0.58064765965836 0.41666666666667 0.43950395683329 207.200 > 37 41 Pb 0.08064765965836 0.75000000000000 0.43950395683329 207.200 > 37 42 Pb 0.58064765965836 0.75000000000000 0.43950395683329 207.200 > 37 43 Pb 0.41935234034164 0.25000000000000 0.56049604316671 207.200 > 43 44 Pb 0.91935234034164 0.25000000000000 0.56049604316671 207.200 > 43 45 Pb 0.41935234034164 0.58333333333333 0.56049604316671 207.200 > 43 46 Pb 0.91935234034164 0.58333333333333 0.56049604316671 207.200 > 43 47 Pb 0.41935234034164 0.91666666666667 0.56049604316671 207.200 > 43 48 Pb 0.91935234034164 0.91666666666667 0.56049604316671 207.200 > 43 49 I 0.42018759727197 0.25000000000000 0.99831332171170 126.904 > 49 50 I 0.92018759727197 0.25000000000000 0.99831332171170 126.904 > 49 51 I 0.42018759727197 0.58333333333333 0.99831332171170 126.904 > 49 52 I 0.92018759727197 0.58333333333333 0.99831332171170 126.904 > 49 53 I 0.42018759727197 0.91666666666667 0.99831332171170 126.904 > 49 54 I 0.92018759727197 0.91666666666667 0.99831332171170 126.904 > 49 55 I 0.07981240272803 0.08333333333333 0.00168667828830 126.904 > 55 56 I 0.57981240272803 0.08333333333333 0.00168667828830 126.904 > 55 57 I 0.07981240272803 0.41666666666667 0.00168667828830 126.904 > 55 58 I 0.57981240272803 0.41666666666667 0.00168667828830 126.904 > 55 59 I 0.07981240272803 0.75000000000000 0.00168667828830 126.904 > 55 60 I 0.57981240272803 0.75000000000000 0.00168667828830 126.904 > 55 61 I 0.17018759727197 0.25000000000000 0.50168667828830 126.904 > 61 62 I 0.67018759727197 0.25000000000000 0.50168667828830 126.904 > 61 63 I 0.17018759727197 0.58333333333333 0.50168667828830 126.904 > 61 64 I 0.67018759727197 0.58333333333333 0.50168667828830 126.904 > 61 65 I 0.17018759727197 0.91666666666667 0.50168667828830 126.904 > 61 66 I 0.67018759727197 0.91666666666667 0.50168667828830 126.904 > 61 67 I 0.32981240272803 0.08333333333333 0.49831332171170 126.904 > 67 68 I 0.82981240272803 0.08333333333333 0.49831332171170 126.904 > 67 69 I 0.32981240272803 0.41666666666667 0.49831332171170 126.904 > 67 70 I 0.82981240272803 0.41666666666667 0.49831332171170 126.904 > 67 71 I 0.32981240272803 0.75000000000000 0.49831332171170 126.904 > 67 72 I 0.82981240272803 0.75000000000000 0.49831332171170 126.904 > 67 73 I 0.26617633905986 0.08333333333333 0.88708761430054 126.904 > 73 74 I 0.76617633905986 0.08333333333333 0.88708761430054 126.904 > 73 75 I 0.26617633905986 0.41666666666667 0.88708761430054 126.904 > 73 76 I 0.76617633905986 0.41666666666667 0.88708761430054 126.904 > 73 77 I 0.26617633905986 0.75000000000000 0.88708761430054 126.904 > 73 78 I 0.76617633905986 0.75000000000000 0.88708761430054 126.904 > 73 79 I 0.23382366094014 0.25000000000000 0.11291238569946 126.904 > 79 80 I 0.73382366094014 0.25000000000000 0.11291238569946 126.904 > 79 81 I 0.23382366094014 0.58333333333333 0.11291238569946 126.904 > 79 82 I 0.73382366094014 0.58333333333333 0.11291238569946 126.904 > 79 83 I 0.23382366094014 0.91666666666667 0.11291238569946 126.904 > 79 84 I 0.73382366094014 0.91666666666667 0.11291238569946 126.904 > 79 85 I 0.01617633905986 0.08333333333333 0.61291238569946 126.904 > 85 86 I 0.51617633905986 0.08333333333333 0.61291238569946 126.904 > 85 87 I 0.01617633905986 0.41666666666667 0.61291238569946 126.904 > 85 88 I 0.51617633905986 0.41666666666667 0.61291238569946 126.904 > 85 89 I 0.01617633905986 0.75000000000000 0.61291238569946 126.904 > 85 90 I 0.51617633905986 0.75000000000000 0.61291238569946 126.904 > 85 91 I 0.48382366094014 0.25000000000000 0.38708761430054 126.904 > 91 92 I 0.98382366094014 0.25000000000000 0.38708761430054 126.904 > 91 93 I 0.48382366094014 0.58333333333333 0.38708761430054 126.904 > 91 94 I 0.98382366094014 0.58333333333333 0.38708761430054 126.904 > 91 95 I 0.48382366094014 0.91666666666667 0.38708761430054 126.904 > 91 96 I 0.98382366094014 0.91666666666667 0.38708761430054 126.904 > 91 97 I 0.39939027610133 0.08333333333333 0.21534174238003 126.904 > 97 98 I 0.89939027610133 0.08333333333333 0.21534174238003 126.904 > 97 99 I 0.39939027610133 0.41666666666667 0.21534174238003 126.904 > 97 100 I 0.89939027610133 0.41666666666667 0.21534174238003 126.904 > 97 101 I 0.39939027610133 0.75000000000000 0.21534174238003 126.904 > 97 102 I 0.89939027610133 0.75000000000000 0.21534174238003 126.904 > 97 103 I 0.10060972389867 0.25000000000000 0.78465825761997 126.904 > 103 104 I 0.60060972389867 0.25000000000000 0.78465825761997 126.904 > 103 105 I 0.10060972389867 0.58333333333333 0.78465825761997 126.904 > 103 106 I 0.60060972389867 0.58333333333333 0.78465825761997 126.904 > 103 107 I 0.10060972389867 0.91666666666667 0.78465825761997 126.904 > 103 108 I 0.60060972389867 0.91666666666667 0.78465825761997 126.904 > 103 109 I 0.14939027610133 0.08333333333333 0.28465825761997 126.904 > 109 110 I 0.64939027610133 0.08333333333333 0.28465825761997 126.904 > 109 111 I 0.14939027610133 0.41666666666667 0.28465825761997 126.904 > 109 112 I 0.64939027610133 0.41666666666667 0.28465825761997 126.904 > 109 113 I 0.14939027610133 0.75000000000000 0.28465825761997 126.904 > 109 114 I 0.64939027610133 0.75000000000000 0.28465825761997 126.904 > 109 115 I 0.35060972389867 0.25000000000000 0.71534174238003 126.904 > 115 116 I 0.85060972389867 0.25000000000000 0.71534174238003 126.904 > 115 117 I 0.35060972389867 0.58333333333333 0.71534174238003 126.904 > 115 118 I 0.85060972389867 0.58333333333333 0.71534174238003 126.904 > 115 119 I 0.35060972389867 0.91666666666667 0.71534174238003 126.904 > 115 120 I 0.85060972389867 0.91666666666667 0.71534174238003 126.904 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.8704189 0.0000000 0.0000000 0.0000000 5.6058655 0.0000000 0.0000000 0.0000000 4.8353579 -------------------------- Born effective charges -------------------------- 1 Cs 1.5229367 0.0000000 0.1135442 0.0000000 1.1715801 0.0000000 -0.1440689 0.0000000 1.5628296 2 Cs 1.5229367 0.0000000 0.1135442 0.0000000 1.1715801 0.0000000 -0.1440689 0.0000000 1.5628296 3 Cs 1.5229367 0.0000000 -0.1135442 0.0000000 1.1715801 0.0000000 0.1440689 0.0000000 1.5628296 4 Cs 1.5229367 0.0000000 -0.1135442 0.0000000 1.1715801 0.0000000 0.1440689 0.0000000 1.5628296 5 Pb 2.6881012 0.0000000 0.5197622 0.0000000 4.3068051 0.0000000 0.5133013 0.0000000 2.8146245 6 Pb 2.6881012 0.0000000 0.5197622 0.0000000 4.3068051 0.0000000 0.5133013 0.0000000 2.8146245 7 Pb 2.6881012 0.0000000 -0.5197622 0.0000000 4.3068051 0.0000000 -0.5133013 0.0000000 2.8146245 8 Pb 2.6881012 0.0000000 -0.5197622 0.0000000 4.3068051 0.0000000 -0.5133013 0.0000000 2.8146245 9 I -1.3497459 0.0000000 0.4737543 0.0000000 -2.5668896 0.0000000 0.3695300 0.0000000 -0.9548678 10 I -1.3497459 0.0000000 0.4737543 0.0000000 -2.5668896 0.0000000 0.3695300 0.0000000 -0.9548678 11 I -1.3497459 0.0000000 -0.4737543 0.0000000 -2.5668896 0.0000000 -0.3695300 0.0000000 -0.9548678 12 I -1.3497459 0.0000000 -0.4737543 0.0000000 -2.5668896 0.0000000 -0.3695300 0.0000000 -0.9548678 13 I -1.5562735 0.0000000 -0.2062193 0.0000000 -2.0904049 0.0000000 -0.1822006 0.0000000 -1.4795787 14 I -1.5562735 0.0000000 -0.2062193 0.0000000 -2.0904049 0.0000000 -0.1822006 0.0000000 -1.4795787 15 I -1.5562735 0.0000000 0.2062193 0.0000000 -2.0904049 0.0000000 0.1822006 0.0000000 -1.4795787 16 I -1.5562735 0.0000000 0.2062193 0.0000000 -2.0904049 0.0000000 0.1822006 0.0000000 -1.4795787 17 I -1.3050185 0.0000000 -0.5813576 0.0000000 -0.8210907 0.0000000 -0.5609788 0.0000000 -1.9430077 18 I -1.3050185 0.0000000 -0.5813576 0.0000000 -0.8210907 0.0000000 -0.5609788 0.0000000 -1.9430077 19 I -1.3050185 0.0000000 0.5813576 0.0000000 -0.8210907 0.0000000 0.5609788 0.0000000 -1.9430077 20 I -1.3050185 0.0000000 0.5813576 0.0000000 -0.8210907 0.0000000 0.5609788 0.0000000 -1.9430077 ---------------------------------------------------------------------------- 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[ 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[ 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[ 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[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yxy) -0.00000000 (yxy) -0.00000000 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (xz) -0.00000000 (xz) 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 10:02:46]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 10:02:46]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 10.386470509999999 0.000000000000000 0.000000000000000 b 0.000000000000000 4.753493929999999 0.000000000000000 c 0.000000000000000 0.000000000000000 17.597482440000000 Atomic positions (fractional): 1 Cs 0.58073745947555 0.75000000000000 0.32783965170668 132.905 2 Cs 0.41926254052445 0.25000000000000 0.67216034829332 132.905 3 Cs 0.08073745947555 0.75000000000000 0.17216034829332 132.905 4 Cs 0.91926254052445 0.25000000000000 0.82783965170668 132.905 5 Pb 0.66129531931673 0.25000000000000 0.06049604316671 207.200 6 Pb 0.33870468068327 0.75000000000000 0.93950395683329 207.200 7 Pb 0.16129531931673 0.25000000000000 0.43950395683329 207.200 8 Pb 0.83870468068327 0.75000000000000 0.56049604316671 207.200 9 I 0.84037519454395 0.75000000000000 0.99831332171170 126.904 10 I 0.15962480545605 0.25000000000000 0.00168667828830 126.904 11 I 0.34037519454395 0.75000000000000 0.50168667828830 126.904 12 I 0.65962480545605 0.25000000000000 0.49831332171170 126.904 13 I 0.53235267811972 0.25000000000000 0.88708761430054 126.904 14 I 0.46764732188028 0.75000000000000 0.11291238569946 126.904 15 I 0.03235267811972 0.25000000000000 0.61291238569946 126.904 16 I 0.96764732188028 0.75000000000000 0.38708761430054 126.904 17 I 0.79878055220267 0.25000000000000 0.21534174238003 126.904 18 I 0.20121944779733 0.75000000000000 0.78465825761997 126.904 19 I 0.29878055220267 0.25000000000000 0.28465825761997 126.904 20 I 0.70121944779733 0.75000000000000 0.71534174238003 126.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 20.772941019999998 0.000000000000000 0.000000000000000 b 0.000000000000000 14.260481789999998 0.000000000000000 c 0.000000000000000 0.000000000000000 17.597482440000000 Atomic positions (fractional): 1 Cs 0.29036872973777 0.25000000000000 0.32783965170668 132.905 > 1 2 Cs 0.79036872973777 0.25000000000000 0.32783965170668 132.905 > 1 3 Cs 0.29036872973777 0.58333333333333 0.32783965170668 132.905 > 1 4 Cs 0.79036872973777 0.58333333333333 0.32783965170668 132.905 > 1 5 Cs 0.29036872973777 0.91666666666667 0.32783965170668 132.905 > 1 6 Cs 0.79036872973777 0.91666666666667 0.32783965170668 132.905 > 1 7 Cs 0.20963127026223 0.08333333333333 0.67216034829332 132.905 > 7 8 Cs 0.70963127026223 0.08333333333333 0.67216034829332 132.905 > 7 9 Cs 0.20963127026223 0.41666666666667 0.67216034829332 132.905 > 7 10 Cs 0.70963127026223 0.41666666666667 0.67216034829332 132.905 > 7 11 Cs 0.20963127026223 0.75000000000000 0.67216034829332 132.905 > 7 12 Cs 0.70963127026223 0.75000000000000 0.67216034829332 132.905 > 7 13 Cs 0.04036872973777 0.25000000000000 0.17216034829332 132.905 > 13 14 Cs 0.54036872973777 0.25000000000000 0.17216034829332 132.905 > 13 15 Cs 0.04036872973777 0.58333333333333 0.17216034829332 132.905 > 13 16 Cs 0.54036872973777 0.58333333333333 0.17216034829332 132.905 > 13 17 Cs 0.04036872973777 0.91666666666667 0.17216034829332 132.905 > 13 18 Cs 0.54036872973777 0.91666666666667 0.17216034829332 132.905 > 13 19 Cs 0.45963127026223 0.08333333333333 0.82783965170668 132.905 > 19 20 Cs 0.95963127026223 0.08333333333333 0.82783965170668 132.905 > 19 21 Cs 0.45963127026223 0.41666666666667 0.82783965170668 132.905 > 19 22 Cs 0.95963127026223 0.41666666666667 0.82783965170668 132.905 > 19 23 Cs 0.45963127026223 0.75000000000000 0.82783965170668 132.905 > 19 24 Cs 0.95963127026223 0.75000000000000 0.82783965170668 132.905 > 19 25 Pb 0.33064765965836 0.08333333333333 0.06049604316671 207.200 > 25 26 Pb 0.83064765965836 0.08333333333333 0.06049604316671 207.200 > 25 27 Pb 0.33064765965836 0.41666666666667 0.06049604316671 207.200 > 25 28 Pb 0.83064765965836 0.41666666666667 0.06049604316671 207.200 > 25 29 Pb 0.33064765965836 0.75000000000000 0.06049604316671 207.200 > 25 30 Pb 0.83064765965836 0.75000000000000 0.06049604316671 207.200 > 25 31 Pb 0.16935234034164 0.25000000000000 0.93950395683329 207.200 > 31 32 Pb 0.66935234034164 0.25000000000000 0.93950395683329 207.200 > 31 33 Pb 0.16935234034164 0.58333333333333 0.93950395683329 207.200 > 31 34 Pb 0.66935234034164 0.58333333333333 0.93950395683329 207.200 > 31 35 Pb 0.16935234034164 0.91666666666667 0.93950395683329 207.200 > 31 36 Pb 0.66935234034164 0.91666666666667 0.93950395683329 207.200 > 31 37 Pb 0.08064765965836 0.08333333333333 0.43950395683329 207.200 > 37 38 Pb 0.58064765965836 0.08333333333333 0.43950395683329 207.200 > 37 39 Pb 0.08064765965836 0.41666666666667 0.43950395683329 207.200 > 37 40 Pb 0.58064765965836 0.41666666666667 0.43950395683329 207.200 > 37 41 Pb 0.08064765965836 0.75000000000000 0.43950395683329 207.200 > 37 42 Pb 0.58064765965836 0.75000000000000 0.43950395683329 207.200 > 37 43 Pb 0.41935234034164 0.25000000000000 0.56049604316671 207.200 > 43 44 Pb 0.91935234034164 0.25000000000000 0.56049604316671 207.200 > 43 45 Pb 0.41935234034164 0.58333333333333 0.56049604316671 207.200 > 43 46 Pb 0.91935234034164 0.58333333333333 0.56049604316671 207.200 > 43 47 Pb 0.41935234034164 0.91666666666667 0.56049604316671 207.200 > 43 48 Pb 0.91935234034164 0.91666666666667 0.56049604316671 207.200 > 43 49 I 0.42018759727197 0.25000000000000 0.99831332171170 126.904 > 49 50 I 0.92018759727197 0.25000000000000 0.99831332171170 126.904 > 49 51 I 0.42018759727197 0.58333333333333 0.99831332171170 126.904 > 49 52 I 0.92018759727197 0.58333333333333 0.99831332171170 126.904 > 49 53 I 0.42018759727197 0.91666666666667 0.99831332171170 126.904 > 49 54 I 0.92018759727197 0.91666666666667 0.99831332171170 126.904 > 49 55 I 0.07981240272803 0.08333333333333 0.00168667828830 126.904 > 55 56 I 0.57981240272803 0.08333333333333 0.00168667828830 126.904 > 55 57 I 0.07981240272803 0.41666666666667 0.00168667828830 126.904 > 55 58 I 0.57981240272803 0.41666666666667 0.00168667828830 126.904 > 55 59 I 0.07981240272803 0.75000000000000 0.00168667828830 126.904 > 55 60 I 0.57981240272803 0.75000000000000 0.00168667828830 126.904 > 55 61 I 0.17018759727197 0.25000000000000 0.50168667828830 126.904 > 61 62 I 0.67018759727197 0.25000000000000 0.50168667828830 126.904 > 61 63 I 0.17018759727197 0.58333333333333 0.50168667828830 126.904 > 61 64 I 0.67018759727197 0.58333333333333 0.50168667828830 126.904 > 61 65 I 0.17018759727197 0.91666666666667 0.50168667828830 126.904 > 61 66 I 0.67018759727197 0.91666666666667 0.50168667828830 126.904 > 61 67 I 0.32981240272803 0.08333333333333 0.49831332171170 126.904 > 67 68 I 0.82981240272803 0.08333333333333 0.49831332171170 126.904 > 67 69 I 0.32981240272803 0.41666666666667 0.49831332171170 126.904 > 67 70 I 0.82981240272803 0.41666666666667 0.49831332171170 126.904 > 67 71 I 0.32981240272803 0.75000000000000 0.49831332171170 126.904 > 67 72 I 0.82981240272803 0.75000000000000 0.49831332171170 126.904 > 67 73 I 0.26617633905986 0.08333333333333 0.88708761430054 126.904 > 73 74 I 0.76617633905986 0.08333333333333 0.88708761430054 126.904 > 73 75 I 0.26617633905986 0.41666666666667 0.88708761430054 126.904 > 73 76 I 0.76617633905986 0.41666666666667 0.88708761430054 126.904 > 73 77 I 0.26617633905986 0.75000000000000 0.88708761430054 126.904 > 73 78 I 0.76617633905986 0.75000000000000 0.88708761430054 126.904 > 73 79 I 0.23382366094014 0.25000000000000 0.11291238569946 126.904 > 79 80 I 0.73382366094014 0.25000000000000 0.11291238569946 126.904 > 79 81 I 0.23382366094014 0.58333333333333 0.11291238569946 126.904 > 79 82 I 0.73382366094014 0.58333333333333 0.11291238569946 126.904 > 79 83 I 0.23382366094014 0.91666666666667 0.11291238569946 126.904 > 79 84 I 0.73382366094014 0.91666666666667 0.11291238569946 126.904 > 79 85 I 0.01617633905986 0.08333333333333 0.61291238569946 126.904 > 85 86 I 0.51617633905986 0.08333333333333 0.61291238569946 126.904 > 85 87 I 0.01617633905986 0.41666666666667 0.61291238569946 126.904 > 85 88 I 0.51617633905986 0.41666666666667 0.61291238569946 126.904 > 85 89 I 0.01617633905986 0.75000000000000 0.61291238569946 126.904 > 85 90 I 0.51617633905986 0.75000000000000 0.61291238569946 126.904 > 85 91 I 0.48382366094014 0.25000000000000 0.38708761430054 126.904 > 91 92 I 0.98382366094014 0.25000000000000 0.38708761430054 126.904 > 91 93 I 0.48382366094014 0.58333333333333 0.38708761430054 126.904 > 91 94 I 0.98382366094014 0.58333333333333 0.38708761430054 126.904 > 91 95 I 0.48382366094014 0.91666666666667 0.38708761430054 126.904 > 91 96 I 0.98382366094014 0.91666666666667 0.38708761430054 126.904 > 91 97 I 0.39939027610133 0.08333333333333 0.21534174238003 126.904 > 97 98 I 0.89939027610133 0.08333333333333 0.21534174238003 126.904 > 97 99 I 0.39939027610133 0.41666666666667 0.21534174238003 126.904 > 97 100 I 0.89939027610133 0.41666666666667 0.21534174238003 126.904 > 97 101 I 0.39939027610133 0.75000000000000 0.21534174238003 126.904 > 97 102 I 0.89939027610133 0.75000000000000 0.21534174238003 126.904 > 97 103 I 0.10060972389867 0.25000000000000 0.78465825761997 126.904 > 103 104 I 0.60060972389867 0.25000000000000 0.78465825761997 126.904 > 103 105 I 0.10060972389867 0.58333333333333 0.78465825761997 126.904 > 103 106 I 0.60060972389867 0.58333333333333 0.78465825761997 126.904 > 103 107 I 0.10060972389867 0.91666666666667 0.78465825761997 126.904 > 103 108 I 0.60060972389867 0.91666666666667 0.78465825761997 126.904 > 103 109 I 0.14939027610133 0.08333333333333 0.28465825761997 126.904 > 109 110 I 0.64939027610133 0.08333333333333 0.28465825761997 126.904 > 109 111 I 0.14939027610133 0.41666666666667 0.28465825761997 126.904 > 109 112 I 0.64939027610133 0.41666666666667 0.28465825761997 126.904 > 109 113 I 0.14939027610133 0.75000000000000 0.28465825761997 126.904 > 109 114 I 0.64939027610133 0.75000000000000 0.28465825761997 126.904 > 109 115 I 0.35060972389867 0.25000000000000 0.71534174238003 126.904 > 115 116 I 0.85060972389867 0.25000000000000 0.71534174238003 126.904 > 115 117 I 0.35060972389867 0.58333333333333 0.71534174238003 126.904 > 115 118 I 0.85060972389867 0.58333333333333 0.71534174238003 126.904 > 115 119 I 0.35060972389867 0.91666666666667 0.71534174238003 126.904 > 115 120 I 0.85060972389867 0.91666666666667 0.71534174238003 126.904 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.8704189 0.0000000 0.0000000 0.0000000 5.6058655 0.0000000 0.0000000 0.0000000 4.8353579 -------------------------- Born effective charges -------------------------- 1 Cs 1.5229367 0.0000000 0.1135442 0.0000000 1.1715801 0.0000000 -0.1440689 0.0000000 1.5628296 2 Cs 1.5229367 0.0000000 0.1135442 0.0000000 1.1715801 0.0000000 -0.1440689 0.0000000 1.5628296 3 Cs 1.5229367 0.0000000 -0.1135442 0.0000000 1.1715801 0.0000000 0.1440689 0.0000000 1.5628296 4 Cs 1.5229367 0.0000000 -0.1135442 0.0000000 1.1715801 0.0000000 0.1440689 0.0000000 1.5628296 5 Pb 2.6881012 0.0000000 0.5197622 0.0000000 4.3068051 0.0000000 0.5133013 0.0000000 2.8146245 6 Pb 2.6881012 0.0000000 0.5197622 0.0000000 4.3068051 0.0000000 0.5133013 0.0000000 2.8146245 7 Pb 2.6881012 0.0000000 -0.5197622 0.0000000 4.3068051 0.0000000 -0.5133013 0.0000000 2.8146245 8 Pb 2.6881012 0.0000000 -0.5197622 0.0000000 4.3068051 0.0000000 -0.5133013 0.0000000 2.8146245 9 I -1.3497459 0.0000000 0.4737543 0.0000000 -2.5668896 0.0000000 0.3695300 0.0000000 -0.9548678 10 I -1.3497459 0.0000000 0.4737543 0.0000000 -2.5668896 0.0000000 0.3695300 0.0000000 -0.9548678 11 I -1.3497459 0.0000000 -0.4737543 0.0000000 -2.5668896 0.0000000 -0.3695300 0.0000000 -0.9548678 12 I -1.3497459 0.0000000 -0.4737543 0.0000000 -2.5668896 0.0000000 -0.3695300 0.0000000 -0.9548678 13 I -1.5562735 0.0000000 -0.2062193 0.0000000 -2.0904049 0.0000000 -0.1822006 0.0000000 -1.4795787 14 I -1.5562735 0.0000000 -0.2062193 0.0000000 -2.0904049 0.0000000 -0.1822006 0.0000000 -1.4795787 15 I -1.5562735 0.0000000 0.2062193 0.0000000 -2.0904049 0.0000000 0.1822006 0.0000000 -1.4795787 16 I -1.5562735 0.0000000 0.2062193 0.0000000 -2.0904049 0.0000000 0.1822006 0.0000000 -1.4795787 17 I -1.3050185 0.0000000 -0.5813576 0.0000000 -0.8210907 0.0000000 -0.5609788 0.0000000 -1.9430077 18 I -1.3050185 0.0000000 -0.5813576 0.0000000 -0.8210907 0.0000000 -0.5609788 0.0000000 -1.9430077 19 I -1.3050185 0.0000000 0.5813576 0.0000000 -0.8210907 0.0000000 0.5609788 0.0000000 -1.9430077 20 I -1.3050185 0.0000000 0.5813576 0.0000000 -0.8210907 0.0000000 0.5609788 0.0000000 -1.9430077 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yxy) -0.00000000 (yxy) -0.00000000 (yyx) Max drift of fc2: 0.00000000 (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 ... [ 5 11 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.44, Number of G-points: 275, Lambda: 0.10 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -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 0.519 ( 0.000 0.000 0.000) 0.000 0.520 ( 0.000 0.000 0.000) 0.000 0.591 ( 0.000 0.000 0.000) 0.000 0.685 ( 0.000 0.000 0.000) 0.000 0.782 ( 0.000 0.000 0.000) 0.000 0.815 ( 0.000 0.000 0.000) 0.000 0.818 ( 0.000 0.000 0.000) 0.000 0.833 ( 0.000 0.000 0.000) 0.000 0.862 ( 0.000 0.000 0.000) 0.000 0.866 ( 0.000 0.000 0.000) 0.000 0.900 ( 0.000 0.000 0.000) 0.000 0.977 ( 0.000 0.000 0.000) 0.000 1.001 ( 0.000 0.000 0.000) 0.000 1.028 ( 0.000 0.000 0.000) 0.000 1.037 ( 0.000 0.000 0.000) 0.000 1.241 ( 0.000 0.000 0.000) 0.000 1.288 ( 0.000 0.000 0.000) 0.000 1.308 ( 0.000 0.000 0.000) 0.000 1.377 ( 0.000 0.000 0.000) 0.000 1.378 ( 0.000 0.000 0.000) 0.000 1.398 ( 0.000 0.000 0.000) 0.000 1.427 ( 0.000 0.000 0.000) 0.000 1.479 ( 0.000 0.000 0.000) 0.000 1.527 ( 0.000 0.000 0.000) 0.000 1.641 ( 0.000 0.000 0.000) 0.000 1.646 ( 0.000 0.000 0.000) 0.000 1.705 ( 0.000 0.000 0.000) 0.000 1.717 ( 0.000 0.000 0.000) 0.000 1.770 ( 0.000 0.000 0.000) 0.000 1.775 ( 0.000 0.000 0.000) 0.000 1.809 ( 0.000 0.000 0.000) 0.000 1.851 ( 0.000 0.000 0.000) 0.000 1.875 ( 0.000 0.000 0.000) 0.000 1.891 ( 0.000 0.000 0.000) 0.000 1.910 ( 0.000 0.000 0.000) 0.000 1.962 ( 0.000 0.000 0.000) 0.000 1.972 ( 0.000 0.000 0.000) 0.000 1.998 ( 0.000 0.000 0.000) 0.000 1.999 ( 0.000 0.000 0.000) 0.000 2.200 ( 0.000 0.000 0.000) 0.000 2.265 ( 0.000 0.000 0.000) 0.000 2.313 ( 0.000 0.000 0.000) 0.000 2.319 ( 0.000 0.000 0.000) 0.000 2.412 ( 0.000 0.000 0.000) 0.000 2.414 ( 0.000 0.000 0.000) 0.000 2.541 ( 0.000 0.000 0.000) 0.000 2.542 ( 0.000 0.000 0.000) 0.000 2.564 ( 0.000 0.000 0.000) 0.000 2.614 ( 0.000 0.000 0.000) 0.000 2.698 ( 0.000 0.000 0.000) 0.000 2.890 ( 0.000 0.000 0.000) 0.000 2.907 ( 0.000 0.000 0.000) 0.000 2.921 ( 0.000 0.000 0.000) 0.000 2.971 ( 0.000 0.000 0.000) 0.000 3.138 ( 0.000 0.000 0.000) 0.000 3.390 ( 0.000 0.000 0.000) 0.000 3.482 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.20 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.210 ( 10.487 0.000 0.000) 10.487 0.260 ( 12.986 0.000 0.000) 12.986 0.353 ( 17.488 0.000 0.000) 17.488 0.539 ( 1.302 0.000 0.000) 1.302 0.556 ( 3.475 0.000 0.000) 3.475 0.560 ( -2.255 0.000 0.000) 2.255 0.725 ( 3.543 0.000 0.000) 3.543 0.743 ( -6.391 0.000 0.000) 6.391 0.756 ( -1.546 0.000 0.000) 1.546 0.785 ( -3.531 0.000 0.000) 3.531 0.803 ( -1.849 0.000 0.000) 1.849 0.867 ( -1.963 0.000 0.000) 1.963 0.905 ( 3.119 0.000 0.000) 3.119 0.943 ( -3.338 0.000 0.000) 3.338 0.959 ( 1.510 0.000 0.000) 1.510 1.005 ( 4.547 0.000 0.000) 4.547 1.078 ( 3.193 0.000 0.000) 3.193 1.117 ( 5.086 0.000 0.000) 5.086 1.164 ( -8.197 0.000 0.000) 8.197 1.185 ( -4.033 0.000 0.000) 4.033 1.206 ( -7.021 0.000 0.000) 7.021 1.383 ( -0.149 0.000 0.000) 0.149 1.410 ( -1.953 0.000 0.000) 1.953 1.475 ( 6.374 0.000 0.000) 6.374 1.478 ( 1.015 0.000 0.000) 1.015 1.485 ( -6.184 0.000 0.000) 6.184 1.502 ( 6.402 0.000 0.000) 6.402 1.645 ( 3.070 0.000 0.000) 3.070 1.694 ( 1.626 0.000 0.000) 1.626 1.711 ( -0.960 0.000 0.000) 0.960 1.731 ( -0.934 0.000 0.000) 0.934 1.757 ( -1.891 0.000 0.000) 1.891 1.788 ( 1.682 0.000 0.000) 1.682 1.813 ( 0.664 0.000 0.000) 0.664 1.816 ( -1.656 0.000 0.000) 1.656 1.889 ( -0.272 0.000 0.000) 0.272 1.901 ( -0.888 0.000 0.000) 0.888 1.908 ( 1.893 0.000 0.000) 1.893 1.936 ( -2.348 0.000 0.000) 2.348 1.984 ( -0.578 0.000 0.000) 0.578 2.000 ( 0.034 0.000 0.000) 0.034 2.029 ( -0.918 0.000 0.000) 0.918 2.304 ( -0.914 0.000 0.000) 0.914 2.304 ( -1.279 0.000 0.000) 1.279 2.312 ( 4.050 0.000 0.000) 4.050 2.321 ( 1.691 0.000 0.000) 1.691 2.419 ( 0.466 0.000 0.000) 0.466 2.420 ( 0.664 0.000 0.000) 0.664 2.549 ( 0.522 0.000 0.000) 0.522 2.559 ( -0.420 0.000 0.000) 0.420 2.596 ( 1.134 0.000 0.000) 1.134 2.615 ( 0.380 0.000 0.000) 0.380 2.725 ( -8.316 0.000 0.000) 8.316 2.861 ( -4.673 0.000 0.000) 4.673 2.978 ( 1.382 0.000 0.000) 1.382 3.074 ( 6.860 0.000 0.000) 6.860 3.112 ( -2.368 0.000 0.000) 2.368 3.226 ( -0.386 0.000 0.000) 0.386 3.387 ( -0.066 0.000 0.000) 0.066 3.478 ( -1.765 0.000 0.000) 1.765 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.40 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 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( 9.256 0.000 0.000) 9.256 0.491 ( 10.668 0.000 0.000) 10.668 0.521 ( -1.912 0.000 0.000) 1.912 0.546 ( -0.212 0.000 0.000) 0.212 0.593 ( -4.963 0.000 0.000) 4.963 0.625 ( 1.407 0.000 0.000) 1.407 0.667 ( 10.708 0.000 0.000) 10.708 0.690 ( -4.437 0.000 0.000) 4.437 0.725 ( -3.260 0.000 0.000) 3.260 0.760 ( 1.922 0.000 0.000) 1.922 0.812 ( -3.130 0.000 0.000) 3.130 0.847 ( -6.811 0.000 0.000) 6.811 0.854 ( 6.763 0.000 0.000) 6.763 0.978 ( 4.499 0.000 0.000) 4.499 1.003 ( -8.292 0.000 0.000) 8.292 1.006 ( 3.774 0.000 0.000) 3.774 1.079 ( -5.962 0.000 0.000) 5.962 1.092 ( -3.861 0.000 0.000) 3.861 1.121 ( 5.506 0.000 0.000) 5.506 1.150 ( 1.527 0.000 0.000) 1.527 1.202 ( 3.774 0.000 0.000) 3.774 1.312 ( -7.594 0.000 0.000) 7.594 1.366 ( -0.421 0.000 0.000) 0.421 1.391 ( -2.642 0.000 0.000) 2.642 1.540 ( 4.850 0.000 0.000) 4.850 1.587 ( 5.168 0.000 0.000) 5.168 1.616 ( 5.282 0.000 0.000) 5.282 1.636 ( -4.071 0.000 0.000) 4.071 1.670 ( -3.310 0.000 0.000) 3.310 1.703 ( -3.710 0.000 0.000) 3.710 1.709 ( 0.132 0.000 0.000) 0.132 1.714 ( -0.614 0.000 0.000) 0.614 1.824 ( 1.718 0.000 0.000) 1.718 1.826 ( 2.501 0.000 0.000) 2.501 1.834 ( 0.936 0.000 0.000) 0.936 1.880 ( -0.566 0.000 0.000) 0.566 1.881 ( -0.910 0.000 0.000) 0.910 1.882 ( -3.039 0.000 0.000) 3.039 1.951 ( 2.674 0.000 0.000) 2.674 1.988 ( 0.623 0.000 0.000) 0.623 1.996 ( -0.896 0.000 0.000) 0.896 2.002 ( -1.532 0.000 0.000) 1.532 2.283 ( -0.638 0.000 0.000) 0.638 2.285 ( -0.788 0.000 0.000) 0.788 2.359 ( 2.019 0.000 0.000) 2.019 2.376 ( 1.290 0.000 0.000) 1.290 2.428 ( 0.368 0.000 0.000) 0.368 2.430 ( 0.260 0.000 0.000) 0.260 2.550 ( -0.407 0.000 0.000) 0.407 2.550 ( -0.363 0.000 0.000) 0.363 2.615 ( 0.555 0.000 0.000) 0.555 2.623 ( -1.212 0.000 0.000) 1.212 2.644 ( 2.633 0.000 0.000) 2.633 2.744 ( -6.744 0.000 0.000) 6.744 3.013 ( 2.263 0.000 0.000) 2.263 3.061 ( -2.650 0.000 0.000) 2.650 3.172 ( 3.339 0.000 0.000) 3.339 3.212 ( -1.176 0.000 0.000) 1.176 3.398 ( 1.308 0.000 0.000) 1.308 3.436 ( -2.379 0.000 0.000) 2.379 ======================= Grid point 5 (4/36) ======================= q-point: ( 0.00 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.222 ( 0.000 11.171 0.000) 11.171 0.293 ( 0.000 14.838 0.000) 14.838 0.369 ( 0.000 19.165 0.000) 19.165 0.579 ( 0.000 5.644 0.000) 5.644 0.603 ( 0.000 7.669 0.000) 7.669 0.632 ( 0.000 -3.388 0.000) 3.388 0.638 ( 0.000 4.585 0.000) 4.585 0.797 ( 0.000 1.608 0.000) 1.608 0.850 ( 0.000 1.220 0.000) 1.220 0.850 ( 0.000 2.265 0.000) 2.265 0.876 ( 0.000 5.385 0.000) 5.385 0.908 ( 0.000 6.980 0.000) 6.980 0.937 ( 0.000 3.833 0.000) 3.833 0.947 ( 0.000 4.296 0.000) 4.296 0.976 ( 0.000 0.337 0.000) 0.337 1.011 ( 0.000 -2.614 0.000) 2.614 1.036 ( 0.000 1.336 0.000) 1.336 1.057 ( 0.000 5.855 0.000) 5.855 1.188 ( 0.000 -2.299 0.000) 2.299 1.303 ( 0.000 -1.711 0.000) 1.711 1.321 ( 0.000 -3.873 0.000) 3.873 1.339 ( 0.000 0.550 0.000) 0.550 1.364 ( 0.000 -1.170 0.000) 1.170 1.392 ( 0.000 1.747 0.000) 1.747 1.425 ( 0.000 0.069 0.000) 0.069 1.462 ( 0.000 -1.775 0.000) 1.775 1.569 ( 0.000 2.657 0.000) 2.657 1.658 ( 0.000 1.854 0.000) 1.854 1.658 ( 0.000 1.872 0.000) 1.872 1.680 ( 0.000 -2.204 0.000) 2.204 1.765 ( 0.000 2.754 0.000) 2.754 1.768 ( 0.000 -0.528 0.000) 0.528 1.839 ( 0.000 -0.440 0.000) 0.440 1.848 ( 0.000 1.362 0.000) 1.362 1.913 ( 0.000 4.208 0.000) 4.208 1.935 ( 0.000 0.716 0.000) 0.716 1.947 ( 0.000 -1.595 0.000) 1.595 1.951 ( 0.000 4.777 0.000) 4.777 1.970 ( 0.000 1.004 0.000) 1.004 1.995 ( 0.000 -0.333 0.000) 0.333 2.071 ( 0.000 9.643 0.000) 9.643 2.243 ( 0.000 3.616 0.000) 3.616 2.258 ( 0.000 -1.597 0.000) 1.597 2.268 ( 0.000 -3.108 0.000) 3.108 2.288 ( 0.000 -3.042 0.000) 3.042 2.368 ( 0.000 -4.213 0.000) 4.213 2.369 ( 0.000 -2.327 0.000) 2.327 2.530 ( 0.000 -1.361 0.000) 1.361 2.548 ( 0.000 -1.637 0.000) 1.637 2.554 ( 0.000 0.651 0.000) 0.651 2.592 ( 0.000 -2.317 0.000) 2.317 2.682 ( 0.000 -1.642 0.000) 1.642 2.839 ( 0.000 -5.172 0.000) 5.172 2.855 ( 0.000 -5.349 0.000) 5.349 2.891 ( 0.000 -3.078 0.000) 3.078 2.966 ( 0.000 -0.395 0.000) 0.395 3.115 ( 0.000 -2.194 0.000) 2.194 3.202 ( 0.000 0.208 0.000) 0.208 3.373 ( 0.000 -1.548 0.000) 1.548 3.423 ( 0.000 -5.572 0.000) 5.572 ======================= Grid point 6 (5/36) ======================= q-point: ( 0.20 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.256 ( 5.251 7.233 0.000) 8.938 0.293 ( 6.393 7.448 0.000) 9.815 0.574 ( 10.461 13.979 0.000) 17.459 0.575 ( 0.413 4.689 0.000) 4.707 0.607 ( -0.136 5.116 0.000) 5.118 0.638 ( 2.228 6.317 0.000) 6.699 0.674 ( 2.855 -2.326 0.000) 3.683 0.765 ( -4.998 1.211 0.000) 5.143 0.775 ( -1.361 2.113 0.000) 2.513 0.829 ( -5.271 3.149 0.000) 6.140 0.851 ( -1.928 2.525 0.000) 3.177 0.895 ( -1.442 5.007 0.000) 5.210 0.931 ( -2.634 -0.433 0.000) 2.669 0.940 ( 1.044 3.197 0.000) 3.363 0.997 ( 3.096 4.654 0.000) 5.590 1.050 ( 4.356 3.210 0.000) 5.411 1.067 ( 3.058 -0.614 0.000) 3.119 1.111 ( -4.645 -1.810 0.000) 4.985 1.136 ( 5.020 3.371 0.000) 6.047 1.180 ( -7.274 -0.745 0.000) 7.312 1.295 ( -3.068 4.836 0.000) 5.727 1.367 ( -0.073 -1.475 0.000) 1.477 1.399 ( -1.010 -1.478 0.000) 1.790 1.446 ( 3.990 -1.146 0.000) 4.151 1.463 ( 0.739 -1.259 0.000) 1.460 1.495 ( 6.903 -0.640 0.000) 6.933 1.525 ( -3.388 2.553 0.000) 4.242 1.617 ( -0.919 0.998 0.000) 1.357 1.683 ( 0.170 -2.169 0.000) 2.176 1.697 ( 0.921 0.532 0.000) 1.064 1.743 ( -1.745 2.311 0.000) 2.896 1.752 ( -1.877 -0.316 0.000) 1.904 1.812 ( -1.028 0.042 0.000) 1.029 1.888 ( 2.486 0.605 0.000) 2.559 1.918 ( -1.525 2.457 0.000) 2.892 1.928 ( -1.695 -0.484 0.000) 1.763 1.941 ( 2.213 3.642 0.000) 4.262 1.946 ( -0.507 4.459 0.000) 4.488 1.965 ( -0.499 0.993 0.000) 1.112 1.997 ( 0.031 -0.534 0.000) 0.535 2.045 ( -1.530 9.798 0.000) 9.917 2.205 ( -4.675 10.011 0.000) 11.049 2.241 ( -1.499 -4.334 0.000) 4.586 2.246 ( -1.910 -3.150 0.000) 3.684 2.341 ( 4.121 -0.936 0.000) 4.226 2.377 ( 0.901 -3.856 0.000) 3.960 2.391 ( 2.294 -0.165 0.000) 2.300 2.445 ( -4.643 6.328 0.000) 7.849 2.543 ( -0.543 -1.686 0.000) 1.771 2.552 ( -0.379 -0.162 0.000) 0.412 2.594 ( 0.529 -2.027 0.000) 2.095 2.601 ( -1.130 0.851 0.000) 1.415 2.701 ( -7.732 -2.234 0.000) 8.048 2.815 ( -4.110 -4.801 0.000) 6.320 2.973 ( 1.615 -0.686 0.000) 1.755 3.013 ( 5.581 -5.955 0.000) 8.161 3.100 ( -1.774 -1.373 0.000) 2.243 3.172 ( -1.456 -4.079 0.000) 4.332 3.370 ( -0.208 -1.687 0.000) 1.699 3.428 ( -0.767 -4.630 0.000) 4.693 ======================= Grid point 7 (6/36) ======================= q-point: ( 0.40 0.09 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.436 ( 7.867 3.637 0.000) 8.667 0.438 ( 10.842 -1.801 0.000) 10.990 0.571 ( -1.546 4.936 0.000) 5.173 0.578 ( -0.369 3.648 0.000) 3.667 0.609 ( -6.173 1.314 0.000) 6.311 0.652 ( -6.973 0.290 0.000) 6.979 0.703 ( 0.719 2.289 0.000) 2.399 0.739 ( 2.794 1.249 0.000) 3.061 0.778 ( 0.992 5.630 0.000) 5.717 0.793 ( 1.621 3.379 0.000) 3.748 0.837 ( -0.726 3.652 0.000) 3.724 0.865 ( -4.356 1.897 0.000) 4.751 0.887 ( 5.908 5.125 0.000) 7.821 0.974 ( 2.538 1.429 0.000) 2.913 1.013 ( -4.955 1.053 0.000) 5.066 1.048 ( -5.586 0.483 0.000) 5.607 1.076 ( 5.233 4.743 0.000) 7.063 1.134 ( 1.532 0.250 0.000) 1.552 1.144 ( 3.729 1.568 0.000) 4.045 1.211 ( -5.207 6.602 0.000) 8.408 1.231 ( 4.940 3.916 0.000) 6.304 1.336 ( -5.397 1.552 0.000) 5.616 1.362 ( 0.366 -0.310 0.000) 0.480 1.403 ( -3.871 1.961 0.000) 4.339 1.507 ( 3.476 -2.348 0.000) 4.195 1.554 ( 1.088 -3.737 0.000) 3.892 1.608 ( 2.430 -0.883 0.000) 2.586 1.627 ( 4.441 1.706 0.000) 4.758 1.669 ( -2.359 -0.920 0.000) 2.532 1.697 ( -0.078 -0.498 0.000) 0.504 1.703 ( -3.024 -0.110 0.000) 3.026 1.710 ( -1.392 1.048 0.000) 1.742 1.823 ( 2.092 1.389 0.000) 2.511 1.875 ( -2.837 1.675 0.000) 3.294 1.906 ( -0.218 3.302 0.000) 3.309 1.913 ( -0.303 2.915 0.000) 2.931 1.938 ( 0.399 1.409 0.000) 1.465 1.952 ( -0.789 0.665 0.000) 1.032 1.980 ( 1.201 0.065 0.000) 1.202 1.993 ( -0.423 -0.633 0.000) 0.761 2.049 ( 2.132 12.100 0.000) 12.286 2.110 ( -4.060 12.940 0.000) 13.562 2.215 ( -0.811 -4.820 0.000) 4.888 2.217 ( -0.983 -4.607 0.000) 4.710 2.391 ( 1.098 -3.371 0.000) 3.545 2.394 ( 0.589 -3.271 0.000) 3.324 2.433 ( 1.597 4.834 0.000) 5.091 2.450 ( 1.697 5.482 0.000) 5.739 2.534 ( -0.238 -1.592 0.000) 1.609 2.539 ( -0.808 -1.273 0.000) 1.508 2.595 ( -0.217 -1.768 0.000) 1.781 2.597 ( -1.855 -2.515 0.000) 3.125 2.620 ( 2.510 -2.304 0.000) 3.407 2.711 ( -6.056 -3.304 0.000) 6.899 3.009 ( 2.233 -0.461 0.000) 2.280 3.056 ( -2.529 -0.585 0.000) 2.596 3.099 ( 3.296 -7.311 0.000) 8.020 3.145 ( -1.652 -6.674 0.000) 6.876 3.374 ( 0.767 -2.299 0.000) 2.423 3.399 ( -1.730 -3.345 0.000) 3.766 ======================= Grid point 10 (7/36) ======================= q-point: ( 0.00 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.428 ( 0.000 10.419 0.000) 10.419 0.549 ( 0.000 10.183 0.000) 10.183 0.611 ( 0.000 3.086 0.000) 3.086 0.705 ( 0.000 6.609 0.000) 6.609 0.725 ( 0.000 16.170 0.000) 16.170 0.745 ( 0.000 7.364 0.000) 7.364 0.757 ( 0.000 7.170 0.000) 7.170 0.835 ( 0.000 1.601 0.000) 1.601 0.876 ( 0.000 0.764 0.000) 0.764 0.905 ( 0.000 4.318 0.000) 4.318 0.944 ( 0.000 -3.438 0.000) 3.438 0.973 ( 0.000 0.375 0.000) 0.375 0.982 ( 0.000 4.297 0.000) 4.297 1.014 ( 0.000 3.834 0.000) 3.834 1.045 ( 0.000 5.896 0.000) 5.896 1.070 ( 0.000 7.868 0.000) 7.868 1.096 ( 0.000 3.850 0.000) 3.850 1.171 ( 0.000 -0.388 0.000) 0.388 1.201 ( 0.000 8.766 0.000) 8.766 1.214 ( 0.000 -4.758 0.000) 4.758 1.277 ( 0.000 -2.851 0.000) 2.851 1.289 ( 0.000 -3.904 0.000) 3.904 1.338 ( 0.000 -1.390 0.000) 1.390 1.407 ( 0.000 -0.059 0.000) 0.059 1.416 ( 0.000 -2.482 0.000) 2.482 1.489 ( 0.000 4.339 0.000) 4.339 1.584 ( 0.000 -1.341 0.000) 1.341 1.630 ( 0.000 -2.886 0.000) 2.886 1.708 ( 0.000 3.013 0.000) 3.013 1.723 ( 0.000 4.512 0.000) 4.512 1.762 ( 0.000 -0.092 0.000) 0.092 1.824 ( 0.000 2.806 0.000) 2.806 1.846 ( 0.000 1.423 0.000) 1.423 1.854 ( 0.000 0.393 0.000) 0.393 1.900 ( 0.000 -3.269 0.000) 3.269 1.901 ( 0.000 -2.956 0.000) 2.956 1.954 ( 0.000 0.749 0.000) 0.749 1.989 ( 0.000 -0.269 0.000) 0.269 2.022 ( 0.000 2.964 0.000) 2.964 2.030 ( 0.000 2.669 0.000) 2.669 2.171 ( 0.000 -6.465 0.000) 6.465 2.193 ( 0.000 -4.457 0.000) 4.457 2.206 ( 0.000 -3.464 0.000) 3.464 2.214 ( 0.000 -7.137 0.000) 7.137 2.296 ( 0.000 8.725 0.000) 8.725 2.369 ( 0.000 4.714 0.000) 4.714 2.394 ( 0.000 4.146 0.000) 4.146 2.490 ( 0.000 -2.874 0.000) 2.874 2.503 ( 0.000 -2.889 0.000) 2.889 2.529 ( 0.000 -4.001 0.000) 4.001 2.553 ( 0.000 -1.003 0.000) 1.003 2.642 ( 0.000 -2.189 0.000) 2.189 2.709 ( 0.000 -7.343 0.000) 7.343 2.713 ( 0.000 -9.042 0.000) 9.042 2.814 ( 0.000 -4.349 0.000) 4.349 2.959 ( 0.000 -0.299 0.000) 0.299 3.064 ( 0.000 -2.914 0.000) 2.914 3.198 ( 0.000 -0.755 0.000) 0.755 3.300 ( 0.000 -6.498 0.000) 6.498 3.340 ( 0.000 -1.800 0.000) 1.800 ======================= Grid point 11 (8/36) ======================= q-point: ( 0.20 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.457 ( 2.989 9.258 0.000) 9.728 0.464 ( -4.114 12.234 0.000) 12.907 0.636 ( 3.202 0.612 0.000) 3.260 0.697 ( -0.598 7.007 0.000) 7.032 0.726 ( -1.561 6.295 0.000) 6.486 0.749 ( -0.756 4.805 0.000) 4.864 0.784 ( -5.221 2.442 0.000) 5.764 0.786 ( -6.535 -3.086 0.000) 7.227 0.872 ( 4.667 9.777 0.000) 10.834 0.880 ( -1.437 4.507 0.000) 4.730 0.899 ( 1.997 6.484 0.000) 6.784 0.975 ( -1.803 3.849 0.000) 4.251 1.006 ( 0.230 4.089 0.000) 4.095 1.031 ( -0.466 4.345 0.000) 4.370 1.063 ( 1.452 -0.223 0.000) 1.469 1.066 ( 0.768 3.850 0.000) 3.926 1.098 ( -3.573 -0.051 0.000) 3.573 1.123 ( 3.467 4.922 0.000) 6.021 1.164 ( -2.384 -0.440 0.000) 2.424 1.257 ( 4.259 7.790 0.000) 8.878 1.302 ( 3.594 -3.595 0.000) 5.084 1.335 ( 0.030 -1.538 0.000) 1.538 1.389 ( -1.428 1.026 0.000) 1.759 1.431 ( 6.259 -2.465 0.000) 6.727 1.437 ( 1.939 -1.083 0.000) 2.220 1.502 ( 1.777 1.933 0.000) 2.626 1.574 ( -0.963 1.927 0.000) 2.154 1.640 ( 0.818 -2.308 0.000) 2.449 1.665 ( -2.724 3.140 0.000) 4.157 1.714 ( -1.982 1.552 0.000) 2.518 1.737 ( -2.369 -1.105 0.000) 2.613 1.790 ( -2.640 1.648 0.000) 3.112 1.832 ( 0.736 2.290 0.000) 2.406 1.886 ( 1.394 0.077 0.000) 1.396 1.909 ( 0.517 -2.339 0.000) 2.396 1.913 ( 0.603 -0.859 0.000) 1.050 1.960 ( 0.485 -0.014 0.000) 0.485 1.984 ( -0.487 -0.756 0.000) 0.899 2.010 ( -1.328 2.740 0.000) 3.045 2.024 ( -0.703 2.538 0.000) 2.634 2.137 ( -2.009 -4.704 0.000) 5.115 2.165 ( -1.933 -4.713 0.000) 5.094 2.217 ( 0.556 -1.405 0.000) 1.511 2.233 ( 1.182 -6.241 0.000) 6.352 2.309 ( 1.522 5.005 0.000) 5.232 2.388 ( 1.583 5.187 0.000) 5.423 2.445 ( 4.205 2.579 0.000) 4.933 2.477 ( -0.998 -1.409 0.000) 1.727 2.499 ( -0.380 -2.613 0.000) 2.641 2.518 ( -0.873 -3.354 0.000) 3.465 2.558 ( 0.362 -1.510 0.000) 1.553 2.616 ( -2.251 -0.289 0.000) 2.270 2.660 ( -3.863 -1.338 0.000) 4.088 2.692 ( -2.097 -7.242 0.000) 7.540 2.853 ( 2.939 -8.685 0.000) 9.169 2.969 ( 1.093 -0.415 0.000) 1.169 3.042 ( -2.648 -4.744 0.000) 5.434 3.111 ( -4.950 -2.065 0.000) 5.363 3.331 ( -0.732 -2.175 0.000) 2.295 3.333 ( 0.922 -4.580 0.000) 4.672 ======================= Grid point 12 (9/36) ======================= q-point: ( 0.40 0.18 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.468 ( 4.548 4.702 0.000) 6.541 0.536 ( 4.504 6.482 0.000) 7.893 0.614 ( -7.889 -1.086 0.000) 7.963 0.651 ( -5.140 3.489 0.000) 6.212 0.699 ( -0.546 7.435 0.000) 7.455 0.700 ( -0.676 6.363 0.000) 6.399 0.743 ( 4.021 0.284 0.000) 4.031 0.754 ( 1.641 2.311 0.000) 2.834 0.824 ( -3.127 1.134 0.000) 3.326 0.859 ( -3.899 2.343 0.000) 4.549 0.922 ( -0.305 4.539 0.000) 4.549 0.956 ( -2.364 6.533 0.000) 6.947 1.014 ( 1.538 4.291 0.000) 4.559 1.043 ( -1.884 1.395 0.000) 2.345 1.057 ( 2.155 6.808 0.000) 7.141 1.073 ( -0.048 1.464 0.000) 1.465 1.121 ( 4.531 1.822 0.000) 4.883 1.166 ( 0.157 3.460 0.000) 3.463 1.215 ( 5.510 4.798 0.000) 7.306 1.305 ( 1.204 0.834 0.000) 1.465 1.307 ( -2.953 -0.608 0.000) 3.015 1.347 ( -2.886 2.299 0.000) 3.690 1.383 ( 4.668 4.564 0.000) 6.528 1.464 ( -2.401 2.854 0.000) 3.730 1.482 ( 2.668 0.372 0.000) 2.693 1.532 ( -2.138 2.574 0.000) 3.346 1.584 ( 3.410 -1.172 0.000) 3.606 1.641 ( -1.711 -1.827 0.000) 2.503 1.661 ( 3.231 1.039 0.000) 3.394 1.680 ( -0.535 -1.159 0.000) 1.277 1.687 ( -1.742 -1.407 0.000) 2.239 1.737 ( -3.194 0.741 0.000) 3.279 1.867 ( 2.374 2.909 0.000) 3.755 1.904 ( 0.607 -0.969 0.000) 1.143 1.907 ( -1.259 1.434 0.000) 1.908 1.913 ( -0.323 -1.363 0.000) 1.401 1.966 ( 0.080 -0.846 0.000) 0.850 1.972 ( -0.795 -0.713 0.000) 1.068 1.986 ( -0.290 1.162 0.000) 1.197 2.000 ( -1.486 1.598 0.000) 2.182 2.118 ( 0.068 -3.585 0.000) 3.586 2.132 ( -1.299 -3.759 0.000) 3.977 2.232 ( 1.028 -0.641 0.000) 1.212 2.246 ( -0.077 -4.043 0.000) 4.043 2.349 ( 2.353 4.078 0.000) 4.708 2.392 ( -1.701 6.167 0.000) 6.397 2.474 ( 0.785 -2.487 0.000) 2.608 2.490 ( -0.615 -4.500 0.000) 4.542 2.508 ( 1.913 -0.075 0.000) 1.915 2.530 ( 2.092 -1.148 0.000) 2.386 2.566 ( -0.145 -1.967 0.000) 1.972 2.574 ( -1.758 -0.349 0.000) 1.792 2.593 ( -1.279 5.328 0.000) 5.479 2.639 ( -3.219 -2.351 0.000) 3.986 2.911 ( 3.024 -11.086 0.000) 11.492 2.973 ( -3.604 -9.819 0.000) 10.460 3.001 ( 2.111 -0.600 0.000) 2.195 3.046 ( -2.559 -0.934 0.000) 2.724 3.321 ( -0.092 -2.923 0.000) 2.925 3.329 ( -0.752 -3.545 0.000) 3.624 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.00 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.621 ( 0.000 9.673 0.000) 9.673 0.645 ( 0.000 4.725 0.000) 4.725 0.767 ( 0.000 -6.424 0.000) 6.424 0.774 ( 0.000 8.181 0.000) 8.181 0.790 ( 0.000 -2.303 0.000) 2.303 0.798 ( 0.000 0.675 0.000) 0.675 0.849 ( 0.000 1.673 0.000) 1.673 0.882 ( 0.000 -0.491 0.000) 0.491 0.972 ( 0.000 5.418 0.000) 5.418 0.973 ( 0.000 -0.085 0.000) 0.085 1.011 ( 0.000 6.485 0.000) 6.485 1.020 ( 0.000 -3.882 0.000) 3.882 1.040 ( 0.000 0.756 0.000) 0.756 1.045 ( 0.000 13.547 0.000) 13.547 1.111 ( 0.000 0.672 0.000) 0.672 1.126 ( 0.000 -4.424 0.000) 4.424 1.137 ( 0.000 1.560 0.000) 1.560 1.183 ( 0.000 -0.165 0.000) 0.165 1.204 ( 0.000 6.397 0.000) 6.397 1.225 ( 0.000 -2.634 0.000) 2.634 1.228 ( 0.000 0.603 0.000) 0.603 1.318 ( 0.000 -0.489 0.000) 0.489 1.383 ( 0.000 9.681 0.000) 9.681 1.405 ( 0.000 2.012 0.000) 2.012 1.417 ( 0.000 0.746 0.000) 0.746 1.527 ( 0.000 -3.757 0.000) 3.757 1.532 ( 0.000 0.249 0.000) 0.249 1.576 ( 0.000 -2.457 0.000) 2.457 1.761 ( 0.000 -0.185 0.000) 0.185 1.771 ( 0.000 3.601 0.000) 3.601 1.808 ( 0.000 4.044 0.000) 4.044 1.810 ( 0.000 -4.343 0.000) 4.343 1.821 ( 0.000 -4.901 0.000) 4.901 1.881 ( 0.000 2.561 0.000) 2.561 1.884 ( 0.000 0.996 0.000) 0.996 1.891 ( 0.000 2.825 0.000) 2.825 1.954 ( 0.000 -0.663 0.000) 0.663 1.983 ( 0.000 -0.519 0.000) 0.519 2.033 ( 0.000 -3.814 0.000) 3.814 2.047 ( 0.000 -3.542 0.000) 3.542 2.072 ( 0.000 -1.369 0.000) 1.369 2.084 ( 0.000 -2.408 0.000) 2.408 2.109 ( 0.000 -4.105 0.000) 4.105 2.136 ( 0.000 -3.345 0.000) 3.345 2.382 ( 0.000 -0.405 0.000) 0.405 2.415 ( 0.000 -4.679 0.000) 4.679 2.438 ( 0.000 -4.154 0.000) 4.154 2.447 ( 0.000 -2.760 0.000) 2.760 2.455 ( 0.000 -2.919 0.000) 2.919 2.462 ( 0.000 4.753 0.000) 4.753 2.519 ( 0.000 1.185 0.000) 1.185 2.534 ( 0.000 -8.728 0.000) 8.728 2.618 ( 0.000 -0.134 0.000) 0.134 2.633 ( 0.000 0.237 0.000) 0.237 2.758 ( 0.000 -0.939 0.000) 0.939 2.958 ( 0.000 0.378 0.000) 0.378 3.005 ( 0.000 -3.378 0.000) 3.378 3.173 ( 0.000 -1.757 0.000) 1.757 3.195 ( 0.000 -4.361 0.000) 4.361 3.302 ( 0.000 -2.442 0.000) 2.442 ======================= Grid point 16 (11/36) ======================= q-point: ( 0.20 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.634 ( 1.389 9.005 0.000) 9.111 0.671 ( 2.483 2.664 0.000) 3.642 0.682 ( -6.534 9.024 0.000) 11.142 0.689 ( -6.134 -6.651 0.000) 9.048 0.787 ( -0.585 2.168 0.000) 2.246 0.804 ( 0.724 0.589 0.000) 0.933 0.824 ( -4.179 1.767 0.000) 4.538 0.839 ( -1.674 3.539 0.000) 3.915 0.945 ( -4.295 3.084 0.000) 5.288 0.984 ( 0.704 5.639 0.000) 5.683 1.006 ( -2.519 -1.694 0.000) 3.036 1.031 ( 1.942 1.518 0.000) 2.465 1.055 ( 0.443 0.420 0.000) 0.610 1.056 ( -4.079 -4.051 0.000) 5.749 1.064 ( 2.898 0.188 0.000) 2.904 1.145 ( 2.310 8.646 0.000) 8.950 1.161 ( -0.424 3.351 0.000) 3.377 1.178 ( 1.821 0.926 0.000) 2.044 1.207 ( 3.387 5.733 0.000) 6.658 1.243 ( 1.768 -1.269 0.000) 2.176 1.300 ( -0.847 -0.281 0.000) 0.892 1.350 ( 5.100 -4.246 0.000) 6.636 1.421 ( 2.014 0.730 0.000) 2.142 1.424 ( 2.943 6.741 0.000) 7.356 1.448 ( 4.282 3.942 0.000) 5.820 1.492 ( -0.523 -2.752 0.000) 2.801 1.589 ( 2.810 -0.416 0.000) 2.841 1.597 ( 1.564 -2.052 0.000) 2.580 1.702 ( -3.818 -2.594 0.000) 4.616 1.737 ( -3.112 4.511 0.000) 5.480 1.766 ( -4.027 3.579 0.000) 5.388 1.777 ( -3.216 -3.406 0.000) 4.685 1.859 ( 2.630 -2.305 0.000) 3.497 1.890 ( 1.224 3.305 0.000) 3.524 1.903 ( 0.543 1.664 0.000) 1.750 1.907 ( 1.294 -0.067 0.000) 1.296 1.951 ( -0.277 -0.930 0.000) 0.970 1.967 ( -1.367 -1.213 0.000) 1.828 2.017 ( -1.516 -3.560 0.000) 3.869 2.028 ( -1.674 -2.169 0.000) 2.740 2.074 ( 0.195 -0.883 0.000) 0.904 2.085 ( 0.055 -1.990 0.000) 1.991 2.116 ( 0.547 -4.953 0.000) 4.983 2.136 ( -0.012 -4.173 0.000) 4.173 2.385 ( -0.076 -3.841 0.000) 3.842 2.402 ( -1.213 -4.834 0.000) 4.984 2.423 ( -0.133 0.313 0.000) 0.341 2.434 ( -0.089 -2.183 0.000) 2.185 2.489 ( 1.220 0.745 0.000) 1.429 2.494 ( 2.819 -1.427 0.000) 3.160 2.525 ( 0.809 -0.653 0.000) 1.039 2.547 ( 0.885 -4.361 0.000) 4.450 2.609 ( -1.888 -3.288 0.000) 3.792 2.632 ( 1.687 0.870 0.000) 1.898 2.779 ( 1.487 1.600 0.000) 2.184 2.949 ( -6.222 -4.403 0.000) 7.622 2.967 ( 0.977 0.343 0.000) 1.035 3.081 ( -3.610 -1.127 0.000) 3.782 3.258 ( 1.862 -3.467 0.000) 3.936 3.287 ( -1.319 -2.637 0.000) 2.948 ======================= Grid point 17 (12/36) ======================= q-point: ( 0.40 0.27 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.580 ( -2.974 5.235 0.000) 6.021 0.587 ( -3.512 -1.814 0.000) 3.953 0.674 ( 2.687 7.053 0.000) 7.547 0.725 ( 0.094 2.935 0.000) 2.936 0.754 ( -0.093 1.585 0.000) 1.588 0.788 ( 0.911 1.481 0.000) 1.738 0.802 ( -1.871 2.572 0.000) 3.181 0.820 ( -0.161 2.656 0.000) 2.660 0.865 ( -2.222 4.746 0.000) 5.241 0.905 ( -4.939 3.343 0.000) 5.964 1.023 ( 2.417 5.728 0.000) 6.217 1.028 ( -0.181 -2.946 0.000) 2.952 1.034 ( -0.694 -1.306 0.000) 1.479 1.069 ( -1.041 4.181 0.000) 4.309 1.112 ( 1.396 1.528 0.000) 2.070 1.118 ( -0.604 2.465 0.000) 2.538 1.212 ( 2.879 2.503 0.000) 3.815 1.225 ( 1.898 1.279 0.000) 2.288 1.236 ( -0.554 -0.321 0.000) 0.640 1.241 ( -1.178 -2.843 0.000) 3.077 1.340 ( 3.076 3.183 0.000) 4.427 1.370 ( -0.822 -1.078 0.000) 1.356 1.478 ( 2.888 4.070 0.000) 4.990 1.493 ( 1.859 -0.329 0.000) 1.888 1.539 ( 4.787 -2.484 0.000) 5.393 1.542 ( 4.298 4.992 0.000) 6.588 1.599 ( -1.123 -2.031 0.000) 2.321 1.620 ( -0.166 1.022 0.000) 1.035 1.662 ( -0.124 -0.770 0.000) 0.780 1.664 ( -3.695 2.701 0.000) 4.577 1.689 ( -2.583 2.761 0.000) 3.781 1.704 ( -4.179 -4.282 0.000) 5.984 1.896 ( 1.130 -0.077 0.000) 1.133 1.905 ( 0.010 1.189 0.000) 1.189 1.918 ( 0.796 1.504 0.000) 1.702 1.920 ( 0.197 -0.596 0.000) 0.628 1.947 ( 0.085 -0.775 0.000) 0.780 1.948 ( -0.202 -1.287 0.000) 1.303 1.986 ( -1.156 -2.034 0.000) 2.340 1.993 ( -1.630 -0.211 0.000) 1.643 2.079 ( 0.340 -1.013 0.000) 1.069 2.085 ( -0.148 -1.438 0.000) 1.446 2.126 ( 0.516 -6.177 0.000) 6.199 2.134 ( -0.247 -5.745 0.000) 5.750 2.380 ( -0.193 -6.143 0.000) 6.146 2.383 ( -0.586 -5.793 0.000) 5.823 2.429 ( 0.391 0.791 0.000) 0.882 2.434 ( -0.085 -1.418 0.000) 1.421 2.512 ( 1.419 -1.230 0.000) 1.878 2.529 ( 0.517 1.547 0.000) 1.631 2.550 ( -0.448 0.978 0.000) 1.076 2.551 ( -0.401 -0.854 0.000) 0.943 2.605 ( 3.819 -7.544 0.000) 8.456 2.668 ( 0.248 2.957 0.000) 2.967 2.792 ( -0.313 1.831 0.000) 1.858 2.816 ( -5.144 -4.731 0.000) 6.989 2.997 ( 1.936 0.328 0.000) 1.964 3.035 ( -1.958 -0.242 0.000) 1.973 3.265 ( -0.550 -3.001 0.000) 3.051 3.267 ( -0.392 -3.107 0.000) 3.132 ======================= Grid point 20 (13/36) ======================= q-point: ( 0.00 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 0.000 -13.398 0.000) 13.398 0.626 ( 0.000 -13.412 0.000) 13.412 0.707 ( 0.000 -4.906 0.000) 4.906 0.755 ( 0.000 -11.398 0.000) 11.398 0.796 ( 0.000 7.751 0.000) 7.751 0.812 ( 0.000 0.234 0.000) 0.234 0.818 ( 0.000 0.890 0.000) 0.890 0.896 ( 0.000 2.848 0.000) 2.848 0.929 ( 0.000 -4.248 0.000) 4.248 0.966 ( 0.000 -0.562 0.000) 0.562 1.015 ( 0.000 -2.800 0.000) 2.800 1.027 ( 0.000 -1.575 0.000) 1.575 1.083 ( 0.000 0.709 0.000) 0.709 1.106 ( 0.000 0.012 0.000) 0.012 1.144 ( 0.000 4.296 0.000) 4.296 1.150 ( 0.000 5.639 0.000) 5.639 1.159 ( 0.000 -0.318 0.000) 0.318 1.185 ( 0.000 -0.536 0.000) 0.536 1.293 ( 0.000 8.122 0.000) 8.122 1.305 ( 0.000 4.919 0.000) 4.919 1.310 ( 0.000 4.417 0.000) 4.417 1.336 ( 0.000 2.725 0.000) 2.725 1.411 ( 0.000 -1.262 0.000) 1.262 1.476 ( 0.000 4.890 0.000) 4.890 1.476 ( 0.000 -1.268 0.000) 1.268 1.500 ( 0.000 -0.287 0.000) 0.287 1.531 ( 0.000 -0.069 0.000) 0.069 1.590 ( 0.000 6.317 0.000) 6.317 1.710 ( 0.000 -5.947 0.000) 5.947 1.713 ( 0.000 -5.294 0.000) 5.294 1.753 ( 0.000 -1.359 0.000) 1.359 1.833 ( 0.000 2.469 0.000) 2.469 1.866 ( 0.000 1.871 0.000) 1.871 1.884 ( 0.000 -1.221 0.000) 1.221 1.919 ( 0.000 -1.417 0.000) 1.417 1.930 ( 0.000 -1.246 0.000) 1.246 1.945 ( 0.000 3.279 0.000) 3.279 1.948 ( 0.000 -4.116 0.000) 4.116 1.960 ( 0.000 -2.194 0.000) 2.194 1.979 ( 0.000 0.580 0.000) 0.580 2.047 ( 0.000 -1.723 0.000) 1.723 2.064 ( 0.000 -0.373 0.000) 0.373 2.079 ( 0.000 -2.561 0.000) 2.561 2.085 ( 0.000 0.109 0.000) 0.109 2.321 ( 0.000 -5.206 0.000) 5.206 2.321 ( 0.000 -4.385 0.000) 4.385 2.324 ( 0.000 -4.289 0.000) 4.289 2.362 ( 0.000 -5.777 0.000) 5.777 2.440 ( 0.000 1.060 0.000) 1.060 2.455 ( 0.000 0.651 0.000) 0.651 2.554 ( 0.000 0.790 0.000) 0.790 2.560 ( 0.000 5.035 0.000) 5.035 2.621 ( 0.000 0.416 0.000) 0.416 2.678 ( 0.000 3.433 0.000) 3.433 2.762 ( 0.000 0.607 0.000) 0.607 2.931 ( 0.000 -4.496 0.000) 4.496 2.979 ( 0.000 2.026 0.000) 2.026 3.133 ( 0.000 -2.234 0.000) 2.234 3.136 ( 0.000 -1.878 0.000) 1.878 3.239 ( 0.000 -4.208 0.000) 4.208 ======================= Grid point 21 (14/36) ======================= q-point: ( 0.20 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.517 ( -3.289 -11.606 0.000) 12.063 0.585 ( -2.443 -11.896 0.000) 12.144 0.750 ( 0.407 -9.743 0.000) 9.751 0.780 ( 1.173 -9.236 0.000) 9.310 0.791 ( -0.340 6.040 0.000) 6.050 0.815 ( 1.956 5.543 0.000) 5.878 0.825 ( 0.771 0.642 0.000) 1.003 0.858 ( -2.805 3.469 0.000) 4.461 0.906 ( -0.769 -4.683 0.000) 4.745 0.983 ( -1.435 2.158 0.000) 2.592 1.004 ( -2.174 -1.105 0.000) 2.438 1.036 ( -2.543 -0.259 0.000) 2.556 1.053 ( 2.273 -1.223 0.000) 2.581 1.085 ( 2.102 2.499 0.000) 3.265 1.124 ( -2.065 6.389 0.000) 6.714 1.160 ( 1.072 -0.360 0.000) 1.130 1.185 ( 2.420 0.855 0.000) 2.567 1.235 ( 2.744 -1.119 0.000) 2.964 1.282 ( -2.499 5.705 0.000) 6.228 1.305 ( -1.639 3.014 0.000) 3.431 1.319 ( 1.021 2.300 0.000) 2.516 1.359 ( 3.172 4.510 0.000) 5.514 1.398 ( 0.090 -2.116 0.000) 2.118 1.460 ( -0.473 -0.661 0.000) 0.812 1.496 ( 2.462 2.425 0.000) 3.456 1.530 ( 0.933 -0.804 0.000) 1.231 1.570 ( 2.344 -1.496 0.000) 2.781 1.610 ( 1.000 4.861 0.000) 4.962 1.650 ( -1.112 -1.714 0.000) 2.043 1.682 ( -2.968 -4.992 0.000) 5.808 1.818 ( -1.503 3.279 0.000) 3.607 1.821 ( 3.864 -1.896 0.000) 4.304 1.830 ( -3.463 2.739 0.000) 4.415 1.893 ( 0.524 -1.467 0.000) 1.558 1.913 ( -0.472 -1.737 0.000) 1.800 1.926 ( -0.637 -1.512 0.000) 1.641 1.930 ( -0.894 -2.262 0.000) 2.432 1.946 ( 0.018 2.205 0.000) 2.205 1.973 ( 0.874 -2.645 0.000) 2.786 1.980 ( 0.171 1.447 0.000) 1.457 2.045 ( -0.248 -2.120 0.000) 2.135 2.060 ( -0.484 -1.211 0.000) 1.304 2.072 ( -0.618 -2.332 0.000) 2.413 2.077 ( -0.781 -0.285 0.000) 0.831 2.292 ( -1.076 -4.083 0.000) 4.223 2.303 ( -1.455 -4.267 0.000) 4.508 2.370 ( 3.039 -6.414 0.000) 7.098 2.373 ( 0.776 -4.848 0.000) 4.909 2.441 ( -0.031 0.927 0.000) 0.927 2.461 ( 0.368 0.713 0.000) 0.802 2.552 ( -0.341 0.276 0.000) 0.438 2.565 ( 0.006 2.487 0.000) 2.487 2.632 ( -2.217 4.376 0.000) 4.906 2.660 ( 3.824 1.697 0.000) 4.184 2.813 ( 2.781 0.683 0.000) 2.864 2.874 ( -5.474 -3.658 0.000) 6.584 2.989 ( 1.078 2.094 0.000) 2.355 3.070 ( -2.281 0.035 0.000) 2.281 3.193 ( 1.825 -3.389 0.000) 3.849 3.224 ( -1.303 -3.954 0.000) 4.163 ======================= Grid point 22 (15/36) ======================= q-point: ( 0.40 0.36 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.487 ( 0.783 -9.577 0.000) 9.609 0.535 ( -3.154 -10.854 0.000) 11.303 0.733 ( 0.195 -4.335 0.000) 4.339 0.767 ( -2.283 -6.338 0.000) 6.737 0.787 ( 0.246 4.008 0.000) 4.016 0.809 ( -2.002 4.028 0.000) 4.498 0.841 ( 1.542 3.576 0.000) 3.894 0.878 ( 1.495 2.826 0.000) 3.198 0.905 ( -2.309 0.791 0.000) 2.441 0.921 ( 0.761 -4.766 0.000) 4.826 0.968 ( 0.055 1.374 0.000) 1.375 1.019 ( -3.022 -0.360 0.000) 3.043 1.103 ( 1.485 2.118 0.000) 2.587 1.104 ( 2.492 -0.784 0.000) 2.613 1.146 ( 2.745 4.643 0.000) 5.394 1.185 ( -0.023 0.116 0.000) 0.118 1.213 ( -0.884 2.820 0.000) 2.955 1.217 ( -2.783 5.591 0.000) 6.246 1.259 ( 2.918 -0.599 0.000) 2.979 1.295 ( 0.282 4.034 0.000) 4.043 1.336 ( -0.264 -0.325 0.000) 0.419 1.360 ( -2.992 -1.550 0.000) 3.370 1.453 ( 4.849 -4.859 0.000) 6.864 1.474 ( 2.104 -1.825 0.000) 2.785 1.503 ( -1.961 -2.939 0.000) 3.533 1.544 ( -0.252 -1.972 0.000) 1.988 1.594 ( -2.158 -4.272 0.000) 4.787 1.596 ( 0.189 -2.465 0.000) 2.472 1.657 ( 3.488 3.707 0.000) 5.090 1.707 ( 3.867 5.399 0.000) 6.641 1.745 ( -4.990 4.190 0.000) 6.516 1.776 ( -2.930 4.912 0.000) 5.720 1.878 ( 1.891 -1.912 0.000) 2.690 1.899 ( 0.431 -1.168 0.000) 1.245 1.901 ( -0.812 -2.286 0.000) 2.426 1.912 ( -0.731 -1.435 0.000) 1.611 1.929 ( 0.639 -0.962 0.000) 1.154 1.942 ( -0.449 0.890 0.000) 0.997 1.986 ( 0.424 1.475 0.000) 1.534 1.988 ( 0.462 -0.382 0.000) 0.599 2.038 ( -0.286 -3.071 0.000) 3.084 2.045 ( -0.890 -2.984 0.000) 3.114 2.061 ( -0.375 -1.710 0.000) 1.750 2.062 ( -0.513 -1.193 0.000) 1.299 2.280 ( -0.183 -3.718 0.000) 3.722 2.283 ( -0.543 -3.794 0.000) 3.832 2.392 ( 1.286 -4.781 0.000) 4.951 2.412 ( 0.071 -7.465 0.000) 7.465 2.443 ( 0.912 0.575 0.000) 1.078 2.460 ( -0.519 0.065 0.000) 0.523 2.548 ( 0.430 0.454 0.000) 0.625 2.560 ( -0.461 1.130 0.000) 1.221 2.632 ( 2.342 4.541 0.000) 5.109 2.707 ( -2.827 1.320 0.000) 3.120 2.788 ( 0.677 -0.105 0.000) 0.685 2.830 ( -1.187 0.486 0.000) 1.283 3.018 ( 1.560 1.879 0.000) 2.442 3.041 ( -1.049 1.031 0.000) 1.470 3.203 ( -0.521 -3.553 0.000) 3.591 3.205 ( -0.278 -3.461 0.000) 3.472 ======================= Grid point 25 (16/36) ======================= q-point: ( 0.00 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.331 ( 0.000 -6.109 0.000) 6.109 0.382 ( 0.000 -7.704 0.000) 7.704 0.462 ( 0.000 -15.748 0.000) 15.748 0.466 ( 0.000 -13.684 0.000) 13.684 0.821 ( 0.000 0.991 0.000) 0.991 0.858 ( 0.000 -2.961 0.000) 2.961 0.913 ( 0.000 4.148 0.000) 4.148 0.938 ( 0.000 6.420 0.000) 6.420 0.951 ( 0.000 -0.890 0.000) 0.890 0.951 ( 0.000 4.225 0.000) 4.225 0.977 ( 0.000 -0.572 0.000) 0.572 0.992 ( 0.000 -1.696 0.000) 1.696 1.041 ( 0.000 -4.202 0.000) 4.202 1.055 ( 0.000 -4.749 0.000) 4.749 1.177 ( 0.000 1.587 0.000) 1.587 1.197 ( 0.000 0.035 0.000) 0.035 1.241 ( 0.000 4.309 0.000) 4.309 1.248 ( 0.000 3.580 0.000) 3.580 1.357 ( 0.000 0.132 0.000) 0.132 1.358 ( 0.000 -0.205 0.000) 0.205 1.383 ( 0.000 2.462 0.000) 2.462 1.396 ( 0.000 -0.006 0.000) 0.006 1.429 ( 0.000 6.219 0.000) 6.219 1.474 ( 0.000 1.118 0.000) 1.118 1.489 ( 0.000 0.573 0.000) 0.573 1.513 ( 0.000 -2.009 0.000) 2.009 1.556 ( 0.000 0.676 0.000) 0.676 1.585 ( 0.000 -5.849 0.000) 5.849 1.642 ( 0.000 0.300 0.000) 0.300 1.691 ( 0.000 -0.970 0.000) 0.970 1.745 ( 0.000 3.929 0.000) 3.929 1.834 ( 0.000 -3.967 0.000) 3.967 1.863 ( 0.000 0.901 0.000) 0.901 1.880 ( 0.000 -0.882 0.000) 0.882 1.888 ( 0.000 -0.051 0.000) 0.051 1.900 ( 0.000 -1.275 0.000) 1.275 1.901 ( 0.000 -0.828 0.000) 0.828 1.913 ( 0.000 -1.914 0.000) 1.914 2.006 ( 0.000 2.421 0.000) 2.421 2.009 ( 0.000 1.442 0.000) 1.442 2.043 ( 0.000 -1.094 0.000) 1.094 2.049 ( 0.000 1.408 0.000) 1.408 2.051 ( 0.000 -1.115 0.000) 1.115 2.077 ( 0.000 -1.032 0.000) 1.032 2.254 ( 0.000 -1.433 0.000) 1.433 2.261 ( 0.000 -1.927 0.000) 1.927 2.267 ( 0.000 -1.314 0.000) 1.314 2.280 ( 0.000 -2.593 0.000) 2.593 2.485 ( 0.000 3.202 0.000) 3.202 2.502 ( 0.000 3.621 0.000) 3.621 2.541 ( 0.000 -2.114 0.000) 2.114 2.569 ( 0.000 -2.776 0.000) 2.776 2.704 ( 0.000 6.701 0.000) 6.701 2.737 ( 0.000 2.370 0.000) 2.370 2.764 ( 0.000 -0.565 0.000) 0.565 2.829 ( 0.000 -6.081 0.000) 6.081 3.043 ( 0.000 4.575 0.000) 4.575 3.106 ( 0.000 -0.613 0.000) 0.613 3.108 ( 0.000 -0.874 0.000) 0.874 3.143 ( 0.000 -5.521 0.000) 5.521 ======================= Grid point 26 (17/36) ======================= q-point: ( 0.20 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.320 ( -0.656 -3.594 0.000) 3.654 0.360 ( -1.641 -6.150 0.000) 6.365 0.481 ( 1.079 -14.920 0.000) 14.959 0.489 ( 2.082 -16.540 0.000) 16.671 0.826 ( 0.582 1.140 0.000) 1.280 0.853 ( 0.094 -1.754 0.000) 1.757 0.914 ( -1.526 2.850 0.000) 3.232 0.916 ( 0.304 3.093 0.000) 3.108 0.926 ( -0.769 4.962 0.000) 5.022 0.986 ( -0.648 -1.546 0.000) 1.676 0.989 ( 1.476 0.164 0.000) 1.485 1.026 ( 3.751 0.135 0.000) 3.754 1.032 ( -2.773 -2.313 0.000) 3.611 1.072 ( 3.867 -3.149 0.000) 4.987 1.198 ( -2.852 4.201 0.000) 5.077 1.202 ( 2.012 1.781 0.000) 2.687 1.227 ( -1.811 2.985 0.000) 3.492 1.236 ( 3.677 -0.827 0.000) 3.769 1.347 ( -1.052 0.573 0.000) 1.198 1.362 ( -0.211 1.170 0.000) 1.189 1.368 ( -2.203 2.207 0.000) 3.118 1.396 ( 0.884 0.614 0.000) 1.076 1.421 ( -1.848 4.004 0.000) 4.410 1.458 ( -1.283 1.689 0.000) 2.121 1.467 ( -1.200 -0.563 0.000) 1.325 1.515 ( -2.712 -2.908 0.000) 3.977 1.523 ( 0.600 -3.498 0.000) 3.549 1.555 ( -3.057 -5.848 0.000) 6.599 1.671 ( 3.382 4.461 0.000) 5.598 1.727 ( 2.928 1.040 0.000) 3.107 1.797 ( 3.956 1.325 0.000) 4.172 1.845 ( -1.582 0.364 0.000) 1.623 1.857 ( 1.972 -2.689 0.000) 3.335 1.860 ( -1.511 -0.584 0.000) 1.620 1.891 ( 0.028 0.593 0.000) 0.593 1.897 ( -0.366 -0.611 0.000) 0.712 1.905 ( -0.042 -0.513 0.000) 0.514 1.918 ( 0.726 -2.530 0.000) 2.632 1.985 ( -1.428 1.865 0.000) 2.349 2.012 ( -0.425 0.342 0.000) 0.546 2.029 ( -1.055 -0.477 0.000) 1.158 2.039 ( -0.931 1.005 0.000) 1.370 2.047 ( -0.621 -1.087 0.000) 1.252 2.064 ( -1.277 -1.178 0.000) 1.738 2.248 ( -0.191 -0.401 0.000) 0.444 2.258 ( -0.497 -0.257 0.000) 0.559 2.275 ( 1.083 -3.217 0.000) 3.394 2.289 ( 0.560 -3.273 0.000) 3.321 2.482 ( -0.090 2.922 0.000) 2.923 2.511 ( 0.512 3.647 0.000) 3.683 2.534 ( -0.443 -2.050 0.000) 2.097 2.572 ( -0.007 -2.041 0.000) 2.041 2.716 ( 1.351 4.241 0.000) 4.451 2.724 ( -0.367 4.616 0.000) 4.630 2.794 ( 1.608 -2.520 0.000) 2.989 2.800 ( -2.563 -4.220 0.000) 4.937 3.049 ( 0.675 4.097 0.000) 4.152 3.086 ( -0.761 1.633 0.000) 1.802 3.131 ( 0.859 -2.985 0.000) 3.106 3.138 ( -0.485 -4.885 0.000) 4.909 ======================= Grid point 27 (18/36) ======================= q-point: ( 0.40 0.45 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.319 ( 0.496 -1.473 0.000) 1.554 0.334 ( -1.026 -3.509 0.000) 3.656 0.501 ( 1.047 -15.637 0.000) 15.672 0.514 ( 0.146 -16.462 0.000) 16.463 0.851 ( 2.294 2.936 0.000) 3.725 0.884 ( 2.779 -0.473 0.000) 2.819 0.891 ( -1.132 3.893 0.000) 4.055 0.918 ( 0.312 3.019 0.000) 3.035 0.925 ( 0.405 2.105 0.000) 2.143 0.950 ( -4.719 1.048 0.000) 4.834 0.965 ( -0.943 -1.911 0.000) 2.131 0.983 ( -2.238 -2.466 0.000) 3.331 1.108 ( 4.077 2.195 0.000) 4.630 1.158 ( -1.414 3.548 0.000) 3.819 1.176 ( 6.198 -3.521 0.000) 7.129 1.216 ( 0.658 0.716 0.000) 0.973 1.230 ( 0.553 3.091 0.000) 3.140 1.293 ( -4.427 0.435 0.000) 4.448 1.315 ( 2.532 -4.416 0.000) 5.090 1.326 ( -0.001 6.343 0.000) 6.343 1.339 ( -3.433 0.665 0.000) 3.496 1.369 ( -1.112 3.869 0.000) 4.026 1.423 ( 1.807 -2.672 0.000) 3.225 1.436 ( -0.566 3.042 0.000) 3.095 1.444 ( -1.325 -1.209 0.000) 1.794 1.473 ( -3.053 -3.451 0.000) 4.608 1.517 ( 0.258 -4.319 0.000) 4.326 1.527 ( -0.273 -4.620 0.000) 4.628 1.742 ( 3.608 4.121 0.000) 5.477 1.788 ( 2.972 0.669 0.000) 3.047 1.803 ( -2.731 1.897 0.000) 3.325 1.831 ( -1.592 -0.459 0.000) 1.657 1.856 ( 1.787 1.064 0.000) 2.080 1.881 ( -1.038 1.296 0.000) 1.660 1.891 ( -0.079 -0.069 0.000) 0.105 1.897 ( -0.587 0.098 0.000) 0.596 1.902 ( 2.814 -0.767 0.000) 2.917 1.949 ( 2.355 -3.360 0.000) 4.103 1.953 ( -2.105 0.675 0.000) 2.211 1.992 ( -1.669 -2.792 0.000) 3.253 2.013 ( -0.397 1.129 0.000) 1.196 2.020 ( -0.891 0.579 0.000) 1.063 2.032 ( -0.503 -1.179 0.000) 1.281 2.038 ( -1.061 -1.211 0.000) 1.609 2.249 ( 0.213 0.458 0.000) 0.505 2.252 ( -0.167 0.555 0.000) 0.580 2.294 ( 0.656 -4.255 0.000) 4.305 2.297 ( 0.219 -3.968 0.000) 3.974 2.488 ( 0.774 3.014 0.000) 3.112 2.508 ( -0.896 3.502 0.000) 3.614 2.537 ( 0.930 -1.707 0.000) 1.944 2.561 ( -1.146 -1.498 0.000) 1.885 2.724 ( 0.275 4.842 0.000) 4.850 2.736 ( -0.652 1.919 0.000) 2.027 2.773 ( 1.317 -1.574 0.000) 2.052 2.803 ( -0.826 -3.079 0.000) 3.188 3.065 ( 0.807 3.030 0.000) 3.135 3.076 ( -0.382 2.572 0.000) 2.600 3.131 ( 0.001 -3.768 0.000) 3.768 3.136 ( -0.227 -3.575 0.000) 3.582 ======================= Grid point 55 (19/36) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.202 ( 0.000 0.000 10.469) 10.469 0.215 ( 0.000 0.000 10.972) 10.972 0.345 ( 0.000 0.000 13.363) 13.363 0.403 ( 0.000 0.000 -4.219) 4.219 0.408 ( 0.000 0.000 -9.088) 9.088 0.672 ( 0.000 0.000 -13.540) 13.540 0.678 ( 0.000 0.000 5.147) 5.147 0.757 ( 0.000 0.000 4.905) 4.905 0.762 ( 0.000 0.000 -3.661) 3.661 0.819 ( 0.000 0.000 -0.302) 0.302 0.830 ( 0.000 0.000 -0.247) 0.247 0.840 ( 0.000 0.000 -2.324) 2.324 0.859 ( 0.000 0.000 -0.123) 0.123 0.866 ( 0.000 0.000 -1.181) 1.181 0.979 ( 0.000 0.000 0.236) 0.236 1.001 ( 0.000 0.000 -1.518) 1.518 1.048 ( 0.000 0.000 1.099) 1.099 1.055 ( 0.000 0.000 0.620) 0.620 1.294 ( 0.000 0.000 0.540) 0.540 1.304 ( 0.000 0.000 -0.435) 0.435 1.319 ( 0.000 0.000 5.028) 5.028 1.375 ( 0.000 0.000 -0.655) 0.655 1.381 ( 0.000 0.000 0.423) 0.423 1.392 ( 0.000 0.000 -0.541) 0.541 1.420 ( 0.000 0.000 -0.441) 0.441 1.437 ( 0.000 0.000 -2.656) 2.656 1.576 ( 0.000 0.000 3.365) 3.365 1.629 ( 0.000 0.000 -1.682) 1.682 1.697 ( 0.000 0.000 -0.091) 0.091 1.704 ( 0.000 0.000 -0.266) 0.266 1.726 ( 0.000 0.000 0.922) 0.922 1.748 ( 0.000 0.000 -1.293) 1.293 1.793 ( 0.000 0.000 0.858) 0.858 1.805 ( 0.000 0.000 -0.438) 0.438 1.896 ( 0.000 0.000 0.448) 0.448 1.900 ( 0.000 0.000 1.907) 1.907 1.905 ( 0.000 0.000 -0.445) 0.445 1.928 ( 0.000 0.000 -1.057) 1.057 1.959 ( 0.000 0.000 -0.295) 0.295 1.961 ( 0.000 0.000 -0.689) 0.689 2.002 ( 0.000 0.000 0.255) 0.255 2.003 ( 0.000 0.000 0.185) 0.185 2.236 ( 0.000 0.000 3.235) 3.235 2.298 ( 0.000 0.000 -2.744) 2.744 2.315 ( 0.000 0.000 0.134) 0.134 2.318 ( 0.000 0.000 -0.137) 0.137 2.412 ( 0.000 0.000 0.068) 0.068 2.414 ( 0.000 0.000 -0.065) 0.065 2.553 ( 0.000 0.000 1.005) 1.005 2.566 ( 0.000 0.000 0.289) 0.289 2.572 ( 0.000 0.000 -0.260) 0.260 2.590 ( 0.000 0.000 -1.655) 1.655 2.740 ( 0.000 0.000 3.723) 3.723 2.826 ( 0.000 0.000 -5.015) 5.015 2.914 ( 0.000 0.000 0.376) 0.376 2.919 ( 0.000 0.000 -0.189) 0.189 3.211 ( 0.000 0.000 6.033) 6.033 3.326 ( 0.000 0.000 -5.456) 5.456 3.512 ( 0.000 0.000 1.961) 1.961 3.541 ( 0.000 0.000 -1.057) 1.057 ======================= Grid point 56 (20/36) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.243 ( 5.537 0.000 6.511) 8.547 0.332 ( 9.606 0.000 6.505) 11.602 0.405 ( 2.042 0.000 -8.553) 8.793 0.468 ( 5.614 0.000 -7.126) 9.072 0.508 ( 11.111 0.000 10.878) 15.549 0.627 ( -3.648 0.000 2.983) 4.712 0.675 ( -3.999 0.000 -4.149) 5.762 0.743 ( 0.680 0.000 -5.799) 5.839 0.770 ( -0.702 0.000 2.046) 2.163 0.787 ( -2.999 0.000 -0.198) 3.006 0.817 ( 0.970 0.000 2.521) 2.701 0.869 ( -1.294 0.000 -1.081) 1.686 0.877 ( 2.923 0.000 -2.761) 4.021 0.886 ( 3.493 0.000 -2.197) 4.126 0.944 ( -1.524 0.000 -0.761) 1.703 0.953 ( -0.922 0.000 -0.384) 0.999 1.117 ( 3.858 0.000 1.354) 4.088 1.125 ( 4.331 0.000 0.574) 4.369 1.175 ( -7.799 0.000 1.052) 7.870 1.196 ( -7.234 0.000 -0.954) 7.297 1.275 ( -2.981 0.000 5.812) 6.532 1.368 ( -0.720 0.000 -3.115) 3.197 1.401 ( -2.545 0.000 -0.592) 2.613 1.412 ( -1.086 0.000 -1.694) 2.013 1.481 ( 6.368 0.000 0.632) 6.400 1.495 ( 6.379 0.000 -0.667) 6.414 1.562 ( -1.969 0.000 4.440) 4.857 1.632 ( 0.852 0.000 -2.377) 2.525 1.709 ( 0.850 0.000 1.689) 1.891 1.721 ( -0.976 0.000 0.937) 1.353 1.736 ( -0.950 0.000 -0.311) 1.000 1.742 ( -1.207 0.000 -1.182) 1.689 1.798 ( 0.985 0.000 0.723) 1.222 1.809 ( 0.713 0.000 -0.422) 0.829 1.849 ( -1.581 0.000 2.785) 3.203 1.892 ( -0.425 0.000 0.290) 0.515 1.897 ( -0.458 0.000 -1.676) 1.737 1.898 ( -0.733 0.000 -0.285) 0.787 1.942 ( -1.361 0.000 1.037) 1.711 1.977 ( -0.658 0.000 -1.737) 1.857 1.997 ( 0.404 0.000 0.062) 0.409 2.007 ( -0.005 0.000 -0.772) 0.772 2.299 ( 4.299 0.000 0.673) 4.351 2.304 ( -1.188 0.000 -0.004) 1.188 2.304 ( -1.006 0.000 0.002) 1.006 2.322 ( 2.259 0.000 -1.073) 2.501 2.419 ( 0.516 0.000 0.015) 0.516 2.420 ( 0.614 0.000 -0.016) 0.614 2.567 ( 0.903 0.000 1.351) 1.625 2.576 ( 0.604 0.000 1.557) 1.670 2.590 ( 1.442 0.000 -0.584) 1.556 2.613 ( 0.430 0.000 -1.021) 1.108 2.719 ( -5.360 0.000 0.006) 5.360 2.760 ( -0.726 0.000 -5.291) 5.341 2.927 ( 1.224 0.000 1.032) 1.601 2.978 ( 2.333 0.000 -4.210) 4.813 3.217 ( 1.084 0.000 6.581) 6.669 3.330 ( 0.623 0.000 -4.911) 4.950 3.415 ( -6.939 0.000 6.875) 9.768 3.479 ( -3.629 0.000 -0.882) 3.735 ======================= Grid point 57 (21/36) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.384 ( 8.108 0.000 0.589) 8.129 0.458 ( 3.664 0.000 -5.919) 6.961 0.521 ( 9.260 0.000 3.005) 9.735 0.526 ( -5.995 0.000 -0.309) 6.003 0.554 ( -6.540 0.000 -2.943) 7.172 0.589 ( 5.686 0.000 -3.492) 6.673 0.692 ( -5.740 0.000 0.772) 5.792 0.714 ( -4.646 0.000 -1.180) 4.793 0.717 ( 7.377 0.000 4.326) 8.552 0.775 ( 1.172 0.000 -1.328) 1.772 0.832 ( -0.605 0.000 4.152) 4.196 0.886 ( -3.733 0.000 1.246) 3.936 0.890 ( 5.449 0.000 3.028) 6.234 0.946 ( 3.569 0.000 -2.560) 4.392 0.975 ( 4.211 0.000 -2.197) 4.750 0.999 ( 3.469 0.000 -4.709) 5.849 1.031 ( -6.311 0.000 1.948) 6.605 1.065 ( -6.096 0.000 -1.417) 6.259 1.157 ( -0.909 0.000 1.496) 1.750 1.167 ( -0.036 0.000 0.603) 0.604 1.262 ( 2.202 0.000 3.996) 4.563 1.309 ( -3.451 0.000 -0.825) 3.549 1.370 ( -0.867 0.000 0.468) 0.985 1.386 ( -1.971 0.000 -0.868) 2.154 1.562 ( 2.673 0.000 2.774) 3.852 1.593 ( 5.101 0.000 0.602) 5.136 1.607 ( 5.071 0.000 -0.735) 5.124 1.626 ( -2.180 0.000 -2.420) 3.257 1.679 ( -3.196 0.000 0.829) 3.302 1.687 ( -1.712 0.000 -0.704) 1.851 1.695 ( -1.689 0.000 -0.959) 1.942 1.695 ( -3.476 0.000 -0.721) 3.550 1.827 ( 1.486 0.000 0.246) 1.507 1.832 ( 1.103 0.000 -0.207) 1.122 1.863 ( 1.948 0.000 2.818) 3.426 1.880 ( -0.657 0.000 0.014) 0.657 1.881 ( -0.828 0.000 -0.010) 0.828 1.906 ( -2.280 0.000 2.187) 3.159 1.918 ( 1.957 0.000 -2.798) 3.415 1.954 ( -1.636 0.000 -2.561) 3.039 2.007 ( 0.386 0.000 0.441) 0.586 2.009 ( 0.165 0.000 0.211) 0.268 2.283 ( -0.674 0.000 0.053) 0.676 2.284 ( -0.749 0.000 -0.053) 0.751 2.363 ( 2.269 0.000 0.391) 2.302 2.371 ( 1.804 0.000 -0.395) 1.846 2.429 ( 0.340 0.000 0.032) 0.342 2.430 ( 0.286 0.000 -0.034) 0.288 2.563 ( -0.968 0.000 1.088) 1.457 2.568 ( -1.592 0.000 0.912) 1.835 2.613 ( 0.914 0.000 0.064) 0.916 2.622 ( 0.307 0.000 -0.520) 0.604 2.664 ( 1.323 0.000 2.546) 2.869 2.723 ( -3.324 0.000 -2.560) 4.195 2.954 ( 1.618 0.000 -1.979) 2.556 2.984 ( -1.163 0.000 -4.375) 4.527 3.257 ( 2.703 0.000 6.020) 6.599 3.316 ( -3.609 0.000 6.556) 7.484 3.356 ( 1.972 0.000 -4.024) 4.481 3.409 ( -3.364 0.000 -3.045) 4.538 ======================= Grid point 60 (22/36) ======================= q-point: ( 0.00 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.239 ( 0.000 5.968 6.238) 8.633 0.343 ( 0.000 10.110 3.111) 10.578 0.438 ( 0.000 4.148 -7.565) 8.627 0.489 ( 0.000 9.830 -4.826) 10.951 0.537 ( 0.000 12.824 9.624) 16.034 0.705 ( 0.000 3.517 -1.577) 3.854 0.717 ( 0.000 3.731 3.935) 5.423 0.758 ( 0.000 1.654 -1.979) 2.579 0.837 ( 0.000 4.720 -1.684) 5.012 0.838 ( 0.000 2.088 -0.879) 2.265 0.879 ( 0.000 3.974 0.147) 3.977 0.898 ( 0.000 4.704 -2.413) 5.287 0.904 ( 0.000 5.794 -0.742) 5.841 0.915 ( 0.000 4.739 -1.568) 4.992 0.984 ( 0.000 0.092 0.225) 0.243 0.989 ( 0.000 1.373 -1.149) 1.790 1.046 ( 0.000 -0.578 1.050) 1.198 1.049 ( 0.000 0.625 0.831) 1.040 1.229 ( 0.000 -2.663 1.878) 3.259 1.266 ( 0.000 -2.783 -2.505) 3.744 1.334 ( 0.000 -4.202 1.313) 4.402 1.354 ( 0.000 -2.770 -0.148) 2.773 1.383 ( 0.000 0.124 1.248) 1.254 1.406 ( 0.000 3.616 -0.032) 3.617 1.415 ( 0.000 0.971 1.257) 1.589 1.455 ( 0.000 1.990 -1.226) 2.337 1.593 ( 0.000 0.914 2.506) 2.667 1.645 ( 0.000 1.474 -2.032) 2.510 1.658 ( 0.000 0.583 0.077) 0.588 1.662 ( 0.000 -1.658 -0.788) 1.836 1.769 ( 0.000 2.289 0.250) 2.303 1.770 ( 0.000 0.766 0.145) 0.780 1.849 ( 0.000 -0.157 0.788) 0.803 1.857 ( 0.000 0.779 0.237) 0.814 1.931 ( 0.000 2.605 1.671) 3.095 1.937 ( 0.000 0.030 0.335) 0.336 1.944 ( 0.000 -0.809 -0.328) 0.873 1.951 ( 0.000 3.216 -0.175) 3.221 1.969 ( 0.000 2.003 0.026) 2.003 1.983 ( 0.000 0.486 -1.193) 1.288 2.096 ( 0.000 10.393 3.136) 10.856 2.196 ( 0.000 4.989 -6.063) 7.852 2.265 ( 0.000 -0.272 1.032) 1.068 2.270 ( 0.000 -3.128 0.041) 3.129 2.308 ( 0.000 2.389 3.233) 4.020 2.365 ( 0.000 -1.911 -0.614) 2.007 2.371 ( 0.000 -3.716 0.487) 3.748 2.470 ( 0.000 10.928 -12.441) 16.559 2.542 ( 0.000 -1.342 1.121) 1.749 2.553 ( 0.000 -1.686 0.206) 1.699 2.574 ( 0.000 -1.650 -1.199) 2.040 2.580 ( 0.000 1.479 -4.268) 4.517 2.718 ( 0.000 -2.191 3.324) 3.982 2.796 ( 0.000 -3.133 -4.483) 5.469 2.891 ( 0.000 -2.864 -0.001) 2.864 2.891 ( 0.000 -2.116 -0.094) 2.119 3.192 ( 0.000 -1.890 5.751) 6.054 3.304 ( 0.000 -2.180 -5.481) 5.899 3.405 ( 0.000 -9.073 5.909) 10.828 3.445 ( 0.000 -5.905 0.429) 5.921 ======================= Grid point 61 (23/36) ======================= q-point: ( 0.20 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.319 ( 7.102 2.671 5.895) 9.608 0.338 ( 2.360 8.222 5.282) 10.053 0.472 ( 2.926 3.320 -7.352) 8.581 0.491 ( 1.447 5.529 -8.098) 9.912 0.650 ( 3.706 8.324 3.610) 9.801 0.677 ( 0.546 6.622 4.486) 8.017 0.701 ( -4.338 2.730 -2.213) 5.583 0.746 ( 1.766 1.539 1.588) 2.831 0.812 ( -0.714 3.023 1.198) 3.329 0.836 ( -2.627 4.068 0.440) 4.863 0.872 ( -1.588 4.763 0.878) 5.097 0.890 ( -1.545 2.838 -1.396) 3.520 0.904 ( 1.463 3.774 -1.414) 4.288 0.943 ( 3.378 3.867 -2.776) 5.838 0.953 ( -1.207 1.553 -1.310) 2.363 0.981 ( 1.371 2.968 -1.645) 3.660 1.102 ( 3.570 -0.962 2.111) 4.258 1.120 ( 3.235 0.031 0.270) 3.247 1.148 ( -3.260 -0.520 0.650) 3.365 1.167 ( -6.185 -1.782 -1.349) 6.576 1.346 ( -2.020 3.989 3.430) 5.635 1.370 ( -0.016 -1.116 0.303) 1.157 1.394 ( -1.834 -0.829 -0.332) 2.040 1.423 ( -1.161 1.411 -2.764) 3.314 1.459 ( 5.055 -1.178 1.306) 5.353 1.486 ( 5.472 -0.290 -1.160) 5.601 1.573 ( -0.951 0.710 3.515) 3.710 1.622 ( -0.620 1.391 -0.589) 1.633 1.664 ( 0.094 -2.151 -0.750) 2.280 1.678 ( 0.652 -0.249 -1.386) 1.552 1.751 ( -1.839 1.950 0.437) 2.715 1.754 ( -1.782 0.640 0.066) 1.894 1.839 ( -0.554 -0.324 2.232) 2.323 1.875 ( 1.083 -0.010 -1.344) 1.726 1.922 ( -1.050 1.954 0.301) 2.239 1.926 ( -1.762 -0.107 -0.123) 1.770 1.940 ( 0.330 2.803 -0.005) 2.822 1.944 ( -0.646 3.915 -0.257) 3.976 1.970 ( 0.542 1.410 0.733) 1.679 1.989 ( 0.408 -0.280 -0.878) 1.008 2.070 ( -1.582 10.860 2.804) 11.327 2.149 ( -3.621 10.507 -4.808) 12.109 2.248 ( -1.540 -2.428 0.553) 2.928 2.253 ( -1.954 -2.543 0.165) 3.212 2.353 ( 3.234 0.387 1.405) 3.547 2.376 ( 0.920 -3.396 -0.282) 3.530 2.388 ( 1.999 0.032 -0.030) 1.999 2.410 ( -1.006 5.652 -2.595) 6.300 2.559 ( 0.502 -1.740 1.675) 2.467 2.562 ( 0.630 -0.924 1.050) 1.534 2.582 ( 0.975 -1.087 -0.927) 1.730 2.601 ( -0.189 -0.758 -1.582) 1.765 2.693 ( -4.685 -2.573 0.003) 5.345 2.733 ( -1.873 -2.677 -4.720) 5.741 2.910 ( 1.572 -1.656 -0.141) 2.287 2.944 ( 2.587 -3.595 -3.313) 5.531 3.192 ( 0.293 -2.472 6.287) 6.762 3.296 ( -1.091 -4.423 -2.229) 5.072 3.348 ( -3.229 -4.405 4.754) 7.241 3.422 ( -2.476 -5.078 -1.650) 5.886 ======================= Grid point 62 (24/36) ======================= q-point: ( 0.40 0.09 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( 6.292 4.010 1.541) 7.618 0.489 ( 7.228 -0.419 2.620) 7.700 0.505 ( 2.334 4.571 -5.034) 7.189 0.556 ( -1.098 1.263 -3.440) 3.825 0.574 ( -3.446 3.437 0.528) 4.896 0.628 ( 2.611 2.506 -4.508) 5.780 0.687 ( -7.589 0.022 2.179) 7.896 0.732 ( -4.974 2.121 -2.311) 5.881 0.797 ( 2.523 4.913 3.225) 6.395 0.830 ( -0.310 4.569 0.339) 4.592 0.867 ( 0.900 3.278 3.475) 4.861 0.909 ( 1.750 3.358 2.110) 4.335 0.915 ( 1.232 3.003 2.362) 4.014 0.942 ( 2.382 1.452 -2.081) 3.480 0.986 ( -1.607 0.474 -2.656) 3.141 1.008 ( -2.289 1.253 -2.798) 3.826 1.089 ( 2.387 4.973 1.141) 5.633 1.122 ( 3.005 4.674 -2.153) 5.959 1.161 ( 0.612 0.070 1.755) 1.860 1.179 ( -0.511 1.679 -0.496) 1.824 1.300 ( -0.817 4.361 3.538) 5.674 1.333 ( -3.665 2.233 -0.343) 4.306 1.361 ( -0.350 -0.939 0.106) 1.008 1.384 ( -2.308 0.549 -1.877) 3.025 1.530 ( 2.442 -2.143 2.057) 3.845 1.559 ( 0.966 -3.077 -0.365) 3.246 1.616 ( 3.556 -0.107 0.946) 3.681 1.633 ( 2.796 1.931 0.352) 3.416 1.659 ( -0.841 -1.381 -0.461) 1.681 1.679 ( -0.318 0.020 -1.428) 1.463 1.705 ( -2.498 1.527 -0.074) 2.929 1.707 ( -2.821 0.767 -0.051) 2.924 1.843 ( 1.287 0.609 2.016) 2.468 1.882 ( -1.754 1.610 0.539) 2.441 1.888 ( -0.161 0.386 -1.671) 1.722 1.906 ( -1.088 2.170 -1.008) 2.628 1.932 ( -0.063 3.194 -0.128) 3.197 1.937 ( -0.400 2.250 -0.764) 2.410 1.986 ( 0.618 0.307 0.417) 0.806 1.992 ( -0.080 -0.213 -0.172) 0.285 2.064 ( 0.929 11.797 1.382) 11.914 2.093 ( -2.029 12.415 -1.494) 12.668 2.217 ( -1.173 -4.732 0.102) 4.876 2.218 ( -1.198 -4.447 0.000) 4.606 2.392 ( 0.931 -3.354 0.138) 3.484 2.394 ( 0.635 -3.357 -0.047) 3.417 2.434 ( 2.206 4.743 0.129) 5.233 2.440 ( 2.246 4.829 -0.618) 5.362 2.550 ( -1.399 -1.251 0.978) 2.116 2.554 ( -1.933 -1.237 1.037) 2.518 2.592 ( 0.367 -2.175 0.029) 2.206 2.599 ( -0.110 -2.179 -0.455) 2.229 2.636 ( 1.129 -2.732 2.213) 3.693 2.689 ( -3.096 -3.335 -2.449) 5.168 2.940 ( 1.482 -1.574 -2.386) 3.220 2.962 ( -0.509 -2.501 -4.153) 4.874 3.212 ( 1.726 -4.482 6.493) 8.077 3.254 ( -2.542 -6.155 6.048) 8.996 3.332 ( 0.985 -2.066 -3.371) 4.075 3.369 ( -2.604 -3.542 -3.356) 5.531 ======================= Grid point 65 (25/36) ======================= q-point: ( 0.00 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.403 ( 0.000 9.864 0.113) 9.864 0.477 ( 0.000 5.981 -6.538) 8.861 0.610 ( 0.000 10.982 2.650) 11.297 0.680 ( 0.000 9.452 -4.072) 10.292 0.772 ( 0.000 4.189 1.386) 4.413 0.772 ( 0.000 2.486 2.852) 3.783 0.808 ( 0.000 2.520 0.356) 2.545 0.816 ( 0.000 11.980 3.838) 12.580 0.911 ( 0.000 3.849 -0.682) 3.909 0.916 ( 0.000 4.328 1.082) 4.461 0.931 ( 0.000 3.065 0.492) 3.104 0.954 ( 0.000 -1.097 0.352) 1.152 1.005 ( 0.000 2.727 0.845) 2.855 1.022 ( 0.000 4.437 -1.522) 4.691 1.043 ( 0.000 6.451 1.424) 6.606 1.057 ( 0.000 6.299 -1.631) 6.506 1.067 ( 0.000 0.601 -2.017) 2.105 1.093 ( 0.000 6.836 -4.305) 8.079 1.210 ( 0.000 -0.017 0.191) 0.191 1.214 ( 0.000 -2.971 -0.403) 2.998 1.259 ( 0.000 -2.239 0.910) 2.417 1.287 ( 0.000 -3.063 -1.034) 3.233 1.370 ( 0.000 -1.041 1.694) 1.989 1.400 ( 0.000 -0.373 -1.196) 1.253 1.475 ( 0.000 -0.889 4.513) 4.599 1.507 ( 0.000 3.949 1.319) 4.164 1.578 ( 0.000 -1.532 -0.451) 1.597 1.600 ( 0.000 -3.418 -2.697) 4.354 1.710 ( 0.000 3.632 0.255) 3.641 1.718 ( 0.000 4.373 -0.438) 4.395 1.782 ( 0.000 0.448 1.847) 1.900 1.814 ( 0.000 1.895 -1.145) 2.214 1.853 ( 0.000 1.062 0.523) 1.184 1.859 ( 0.000 0.293 0.101) 0.310 1.899 ( 0.000 -3.173 -0.072) 3.174 1.899 ( 0.000 -3.112 -0.132) 3.115 1.957 ( 0.000 0.612 0.552) 0.823 1.976 ( 0.000 0.098 -1.148) 1.153 2.026 ( 0.000 2.799 0.288) 2.814 2.030 ( 0.000 2.573 -0.076) 2.574 2.166 ( 0.000 -5.522 -0.146) 5.524 2.179 ( 0.000 -4.228 -1.659) 4.542 2.197 ( 0.000 -4.283 0.362) 4.298 2.203 ( 0.000 -3.911 -0.277) 3.921 2.358 ( 0.000 4.317 2.241) 4.864 2.384 ( 0.000 4.210 -0.969) 4.320 2.412 ( 0.000 4.538 6.585) 7.997 2.499 ( 0.000 -3.077 0.805) 3.180 2.500 ( 0.000 -3.109 -0.431) 3.139 2.529 ( 0.000 -2.995 0.385) 3.019 2.541 ( 0.000 -0.972 -1.313) 1.634 2.594 ( 0.000 -2.868 -8.937) 9.386 2.664 ( 0.000 -3.096 2.083) 3.731 2.708 ( 0.000 -5.791 -2.067) 6.149 2.822 ( 0.000 -3.572 0.959) 3.698 2.863 ( 0.000 -0.235 -4.125) 4.132 3.141 ( 0.000 -3.267 5.286) 6.215 3.242 ( 0.000 -4.295 -4.838) 6.469 3.278 ( 0.000 -4.269 5.125) 6.671 3.339 ( 0.000 -4.157 -1.280) 4.350 ======================= Grid point 66 (26/36) ======================= q-point: ( 0.20 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.433 ( 2.987 8.232 1.104) 8.827 0.500 ( 1.931 6.969 -2.900) 7.792 0.564 ( -1.301 8.189 0.861) 8.336 0.647 ( -2.220 8.802 -5.162) 10.443 0.725 ( -4.270 1.437 -0.797) 4.575 0.734 ( -4.114 2.135 -1.439) 4.853 0.808 ( -0.111 4.494 4.666) 6.479 0.860 ( -2.494 3.538 0.311) 4.340 0.866 ( -2.073 2.199 3.298) 4.473 0.923 ( -0.574 4.239 2.680) 5.048 0.945 ( 4.879 7.398 3.504) 9.530 0.961 ( -1.426 3.324 -2.061) 4.163 0.996 ( -2.420 2.956 -2.911) 4.802 1.012 ( -0.240 5.913 0.724) 5.962 1.018 ( 1.210 1.195 -2.781) 3.260 1.052 ( -0.844 4.754 -2.910) 5.637 1.102 ( 2.384 1.634 2.270) 3.675 1.136 ( 1.872 1.505 0.099) 2.404 1.166 ( -0.567 2.769 -0.069) 2.827 1.195 ( 3.453 5.044 -3.319) 6.956 1.324 ( 1.881 -3.183 1.024) 3.836 1.339 ( 0.666 -2.172 -0.162) 2.278 1.399 ( 0.779 0.135 0.665) 1.033 1.410 ( 4.197 -1.082 -0.394) 4.352 1.499 ( 1.754 0.889 2.837) 3.452 1.508 ( 0.723 2.418 0.686) 2.615 1.573 ( -0.432 0.330 0.514) 0.748 1.612 ( 1.127 -2.420 -2.586) 3.716 1.679 ( -2.029 3.045 1.307) 3.886 1.703 ( -1.518 2.264 -0.980) 2.897 1.759 ( -2.410 -0.360 1.729) 2.988 1.785 ( -2.583 0.977 -0.728) 2.856 1.846 ( 0.410 1.371 1.302) 1.934 1.873 ( 0.765 0.272 -1.273) 1.510 1.908 ( 0.465 -1.932 -0.039) 1.988 1.910 ( 0.540 -1.106 -0.260) 1.259 1.962 ( 0.380 -0.014 0.328) 0.503 1.974 ( -0.064 -0.383 -0.816) 0.903 2.014 ( -1.175 2.509 0.400) 2.799 2.022 ( -0.903 2.368 -0.321) 2.555 2.139 ( -1.653 -4.174 0.302) 4.500 2.151 ( -1.553 -4.042 -0.969) 4.437 2.223 ( 1.273 -3.749 0.376) 3.978 2.229 ( 1.523 -5.277 -0.311) 5.502 2.354 ( -0.315 5.685 3.387) 6.625 2.388 ( 0.926 5.330 -0.354) 5.421 2.449 ( 2.568 2.347 1.006) 3.621 2.474 ( -1.201 -0.142 -0.693) 1.394 2.507 ( 0.311 -3.831 1.267) 4.047 2.527 ( -0.095 -2.633 0.968) 2.807 2.548 ( 0.413 -1.802 -0.993) 2.099 2.581 ( -1.239 -2.988 -5.662) 6.521 2.642 ( -2.090 -1.686 1.403) 3.029 2.677 ( -2.574 -2.692 -1.680) 4.086 2.844 ( 1.745 -5.862 -0.119) 6.117 2.873 ( 0.777 -1.890 -3.721) 4.245 3.132 ( -0.885 -3.595 5.011) 6.230 3.181 ( -3.984 -5.730 2.624) 7.456 3.292 ( 0.078 -2.358 -0.919) 2.532 3.327 ( -1.205 -4.129 -2.057) 4.768 ======================= Grid point 67 (27/36) ======================= q-point: ( 0.40 0.18 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.508 ( 4.438 4.384 3.909) 7.362 0.547 ( 3.715 6.509 1.525) 7.648 0.596 ( -0.339 3.014 -2.473) 3.913 0.614 ( -0.201 5.385 -4.982) 7.338 0.641 ( -1.903 1.217 -1.015) 2.476 0.665 ( -2.942 3.883 -2.579) 5.512 0.730 ( -3.817 4.601 1.735) 6.225 0.783 ( -5.854 3.637 -2.651) 7.384 0.857 ( 1.578 1.554 5.365) 5.804 0.900 ( -2.633 2.164 2.616) 4.296 0.933 ( 0.606 3.637 0.301) 3.700 0.958 ( -1.332 2.322 -1.886) 3.274 1.007 ( 0.849 4.000 0.804) 4.168 1.023 ( -0.243 3.968 -0.761) 4.047 1.035 ( 0.626 4.235 -2.133) 4.783 1.048 ( 0.357 3.519 -1.872) 4.001 1.149 ( 2.807 1.880 1.853) 3.853 1.168 ( 0.930 2.125 -0.049) 2.320 1.227 ( 4.597 5.667 1.315) 7.415 1.263 ( 1.573 4.551 -2.236) 5.309 1.327 ( -0.244 -1.967 0.485) 2.040 1.339 ( 0.249 -0.352 -0.781) 0.892 1.405 ( -0.113 5.287 2.115) 5.696 1.446 ( -2.201 4.389 -1.857) 5.249 1.506 ( 2.123 0.089 2.237) 3.085 1.541 ( -1.122 1.853 -0.571) 2.240 1.595 ( 3.230 -1.852 1.591) 4.049 1.628 ( -0.140 -1.647 -1.261) 2.079 1.669 ( 1.634 0.796 0.845) 2.005 1.681 ( -0.080 -0.383 -0.177) 0.430 1.705 ( -2.498 -0.881 1.428) 3.010 1.728 ( -3.267 0.200 -0.883) 3.390 1.870 ( 1.865 2.205 0.470) 2.926 1.888 ( 0.936 0.196 -1.260) 1.582 1.904 ( -1.175 1.177 -0.182) 1.673 1.907 ( -0.754 -0.346 -0.461) 0.949 1.969 ( 0.336 -0.797 0.355) 0.935 1.975 ( -0.011 -1.169 -0.066) 1.171 1.990 ( -0.805 1.360 0.431) 1.638 1.998 ( -1.280 1.407 -0.288) 1.924 2.121 ( -0.191 -3.683 0.264) 3.698 2.128 ( -0.830 -3.790 -0.406) 3.901 2.238 ( 0.485 -1.796 0.460) 1.917 2.244 ( 0.033 -3.438 -0.191) 3.443 2.363 ( 1.129 5.651 1.322) 5.912 2.385 ( -1.035 6.666 -0.754) 6.788 2.480 ( 1.432 -1.802 0.581) 2.374 2.492 ( 1.203 -2.309 -0.365) 2.629 2.510 ( 0.218 -2.521 0.937) 2.699 2.533 ( -0.178 -3.389 -0.270) 3.405 2.557 ( 0.154 -0.715 -0.484) 0.877 2.567 ( 1.575 1.087 -1.665) 2.536 2.592 ( -2.489 -0.075 1.399) 2.856 2.623 ( -2.952 -1.156 -1.516) 3.514 2.874 ( 1.128 -6.625 -1.650) 6.920 2.884 ( 0.150 -4.627 -2.954) 5.492 3.115 ( -0.553 -4.588 4.944) 6.767 3.123 ( -1.663 -5.807 4.986) 7.833 3.289 ( 0.012 -2.348 -2.298) 3.285 3.301 ( -1.215 -3.240 -2.709) 4.395 ======================= Grid point 70 (28/36) ======================= q-point: ( 0.00 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.592 ( 0.000 9.627 -1.456) 9.736 0.607 ( 0.000 7.370 -2.743) 7.864 0.762 ( 0.000 -4.190 -0.239) 4.197 0.776 ( 0.000 -3.299 -1.260) 3.531 0.788 ( 0.000 4.650 1.570) 4.908 0.822 ( 0.000 4.021 -1.947) 4.468 0.827 ( 0.000 1.076 3.489) 3.651 0.908 ( 0.000 -0.899 -4.496) 4.585 0.916 ( 0.000 -1.007 3.120) 3.278 0.990 ( 0.000 0.469 -3.806) 3.835 1.013 ( 0.000 4.287 2.673) 5.052 1.039 ( 0.000 3.557 0.005) 3.557 1.052 ( 0.000 2.080 0.508) 2.141 1.082 ( 0.000 -1.054 3.500) 3.656 1.082 ( 0.000 0.498 -1.953) 2.015 1.126 ( 0.000 7.952 2.834) 8.442 1.136 ( 0.000 -2.635 -0.673) 2.719 1.161 ( 0.000 4.289 -2.340) 4.886 1.220 ( 0.000 5.115 1.207) 5.256 1.234 ( 0.000 1.810 -0.170) 1.818 1.253 ( 0.000 0.724 2.163) 2.281 1.326 ( 0.000 7.800 -4.697) 9.105 1.349 ( 0.000 -1.591 2.899) 3.307 1.399 ( 0.000 -0.131 -2.052) 2.056 1.451 ( 0.000 0.138 4.424) 4.426 1.537 ( 0.000 -1.221 -3.323) 3.540 1.539 ( 0.000 -2.202 0.869) 2.368 1.546 ( 0.000 -0.644 -0.028) 0.645 1.778 ( 0.000 2.265 1.075) 2.507 1.787 ( 0.000 1.084 2.030) 2.301 1.799 ( 0.000 3.282 -0.924) 3.409 1.810 ( 0.000 -3.336 -0.088) 3.338 1.820 ( 0.000 -4.848 0.044) 4.848 1.846 ( 0.000 -0.360 -2.617) 2.642 1.889 ( 0.000 2.711 0.696) 2.799 1.900 ( 0.000 2.985 -0.161) 2.990 1.959 ( 0.000 -0.475 0.609) 0.772 1.974 ( 0.000 -0.387 -0.793) 0.882 2.036 ( 0.000 -3.668 0.327) 3.682 2.043 ( 0.000 -3.564 -0.351) 3.581 2.074 ( 0.000 -1.505 0.266) 1.529 2.081 ( 0.000 -1.744 -0.334) 1.776 2.118 ( 0.000 -3.643 0.744) 3.718 2.131 ( 0.000 -3.323 -0.537) 3.366 2.410 ( 0.000 -3.496 1.703) 3.889 2.427 ( 0.000 -4.176 2.125) 4.686 2.429 ( 0.000 -4.820 -0.828) 4.890 2.446 ( 0.000 -1.834 -0.121) 1.838 2.447 ( 0.000 0.231 -0.090) 0.248 2.484 ( 0.000 1.613 1.473) 2.184 2.495 ( 0.000 -4.311 -3.400) 5.491 2.510 ( 0.000 -0.094 -1.173) 1.177 2.624 ( 0.000 -0.657 0.476) 0.811 2.631 ( 0.000 -0.769 -0.209) 0.797 2.785 ( 0.000 -0.290 2.887) 2.902 2.867 ( 0.000 0.162 -5.521) 5.523 3.080 ( 0.000 -2.784 4.620) 5.394 3.160 ( 0.000 -3.699 -3.391) 5.018 3.218 ( 0.000 -2.610 3.692) 4.522 3.279 ( 0.000 -2.781 -2.348) 3.640 ======================= Grid point 71 (29/36) ======================= q-point: ( 0.20 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( 0.595 8.524 -1.177) 8.625 0.623 ( 1.458 5.736 -3.182) 6.719 0.700 ( -4.692 -3.615 0.902) 5.991 0.713 ( -4.099 3.396 0.932) 5.404 0.774 ( -1.529 3.465 -0.383) 3.806 0.806 ( -2.128 5.727 -2.611) 6.644 0.832 ( -1.240 -1.258 3.797) 4.188 0.870 ( -1.823 0.758 3.378) 3.913 0.942 ( 1.608 0.978 -2.658) 3.257 0.953 ( -3.083 -0.194 -5.297) 6.132 0.991 ( -2.984 1.367 1.005) 3.432 1.011 ( -2.384 0.745 0.126) 2.501 1.039 ( 0.423 0.695 0.882) 1.200 1.061 ( 0.418 1.428 -1.197) 1.910 1.094 ( -0.585 0.899 2.060) 2.323 1.129 ( 1.482 2.635 -0.886) 3.150 1.165 ( 1.403 4.939 1.423) 5.328 1.187 ( 0.750 3.908 -0.957) 4.093 1.250 ( 1.795 1.145 0.855) 2.294 1.256 ( 2.568 2.977 2.018) 4.420 1.296 ( 1.883 1.232 0.863) 2.410 1.356 ( 1.643 3.186 -2.720) 4.500 1.375 ( 4.629 0.243 0.672) 4.684 1.415 ( 2.786 0.178 -1.769) 3.305 1.479 ( 2.901 -0.206 3.270) 4.376 1.525 ( 0.648 -0.328 1.138) 1.349 1.569 ( 1.971 -1.413 -1.446) 2.823 1.586 ( 2.194 -0.261 -1.107) 2.471 1.724 ( -3.780 -2.613 1.882) 4.965 1.744 ( -3.295 3.266 0.447) 4.661 1.762 ( -3.366 0.799 -0.545) 3.503 1.766 ( -3.191 -0.330 -0.870) 3.324 1.867 ( 2.602 -1.662 0.823) 3.195 1.885 ( 2.052 0.680 -0.920) 2.349 1.897 ( 0.852 2.125 0.283) 2.307 1.906 ( 0.532 1.785 -0.479) 1.923 1.956 ( -0.315 -0.693 0.517) 0.920 1.965 ( -0.824 -0.747 -0.291) 1.150 2.016 ( -1.788 -3.315 0.046) 3.766 2.022 ( -1.805 -2.821 -0.481) 3.383 2.077 ( 0.125 -1.094 0.293) 1.139 2.083 ( 0.066 -1.546 -0.263) 1.570 2.122 ( 0.355 -4.588 0.575) 4.637 2.133 ( 0.094 -4.246 -0.412) 4.267 2.398 ( -1.233 -6.084 0.570) 6.234 2.402 ( -1.264 -5.160 -0.025) 5.313 2.426 ( 0.536 -0.878 1.344) 1.692 2.455 ( -0.075 -1.517 0.432) 1.579 2.471 ( 1.754 -1.151 0.087) 2.100 2.507 ( 2.237 1.157 0.780) 2.636 2.511 ( 0.395 -1.867 -1.793) 2.619 2.527 ( 2.495 -0.363 -1.577) 2.973 2.612 ( -1.617 -1.558 0.421) 2.285 2.624 ( -0.074 -0.505 -0.681) 0.852 2.793 ( 0.518 0.673 1.658) 1.863 2.850 ( -1.886 -0.626 -4.506) 4.925 3.066 ( -1.277 -2.727 4.543) 5.450 3.105 ( -3.117 -2.419 0.946) 4.057 3.244 ( 0.854 -2.708 -0.508) 2.884 3.266 ( -1.226 -2.734 -1.941) 3.571 ======================= Grid point 72 (30/36) ======================= q-point: ( 0.40 0.27 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( -0.686 3.119 1.728) 3.631 0.614 ( -2.683 -1.951 2.078) 3.914 0.667 ( 2.111 3.344 -2.660) 4.766 0.682 ( 1.635 6.466 -0.146) 6.671 0.726 ( -3.596 3.629 -2.842) 5.846 0.739 ( -3.580 4.923 -1.769) 6.339 0.825 ( 1.504 3.421 0.814) 3.825 0.860 ( -0.959 3.218 -0.757) 3.442 0.891 ( -1.247 2.671 3.170) 4.329 0.918 ( -3.414 0.258 3.849) 5.151 0.981 ( 1.082 -1.166 -4.158) 4.452 0.993 ( -0.277 0.890 -3.183) 3.317 1.041 ( 0.418 0.903 0.783) 1.266 1.055 ( -0.395 2.162 -0.790) 2.336 1.106 ( 0.657 3.855 0.604) 3.958 1.133 ( -1.489 3.672 -1.065) 4.103 1.192 ( 1.776 1.000 0.145) 2.043 1.198 ( 0.727 0.049 -0.444) 0.853 1.259 ( -0.116 -1.393 0.684) 1.557 1.267 ( -0.605 -0.222 0.184) 0.670 1.360 ( 2.869 3.748 1.859) 5.073 1.378 ( 0.569 1.255 0.340) 1.419 1.485 ( 5.194 2.371 0.282) 5.717 1.500 ( 5.472 0.781 -0.471) 5.547 1.537 ( 0.868 1.129 1.614) 2.152 1.559 ( 2.741 0.288 1.080) 2.960 1.586 ( -1.018 -1.070 -1.189) 1.896 1.603 ( -0.715 0.642 -1.530) 1.807 1.668 ( -1.394 -0.739 0.589) 1.684 1.672 ( -3.004 0.071 0.189) 3.011 1.697 ( -2.520 1.625 0.442) 3.031 1.701 ( -3.144 -1.577 -0.080) 3.518 1.901 ( 0.989 0.145 0.519) 1.126 1.908 ( 0.250 1.260 0.105) 1.289 1.918 ( 1.106 1.057 -0.072) 1.531 1.920 ( 0.753 0.638 -0.085) 0.991 1.949 ( -0.229 -0.976 0.376) 1.071 1.951 ( -0.379 -1.005 0.278) 1.109 1.983 ( -1.259 -1.925 -0.308) 2.321 1.987 ( -1.534 -1.040 -0.627) 1.956 2.079 ( 0.142 -1.103 0.040) 1.113 2.082 ( -0.128 -1.261 -0.219) 1.286 2.128 ( 0.276 -6.141 0.195) 6.150 2.132 ( -0.120 -5.908 -0.174) 5.912 2.382 ( -0.396 -6.235 0.145) 6.249 2.383 ( -0.530 -5.940 -0.001) 5.964 2.439 ( 0.599 -1.774 1.158) 2.202 2.449 ( -0.440 -1.979 0.812) 2.184 2.502 ( 1.454 1.356 -0.416) 2.031 2.517 ( 0.058 1.901 -1.351) 2.333 2.551 ( 1.181 -0.236 0.982) 1.554 2.574 ( -0.171 0.466 1.674) 1.746 2.581 ( 1.789 -5.324 -1.820) 5.904 2.625 ( -0.565 1.673 -3.433) 3.860 2.793 ( -0.477 0.333 0.218) 0.621 2.802 ( -2.131 -1.959 -0.795) 3.002 3.052 ( 0.186 -1.420 3.697) 3.964 3.067 ( -1.185 -1.198 2.088) 2.683 3.243 ( -0.540 -2.493 -1.629) 3.027 3.244 ( -0.623 -2.806 -1.730) 3.355 ======================= Grid point 75 (31/36) ======================= q-point: ( 0.00 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 0.000 -13.120 1.354) 13.190 0.607 ( 0.000 -12.968 -1.639) 13.071 0.716 ( 0.000 -2.061 1.154) 2.362 0.755 ( 0.000 -3.002 -2.236) 3.743 0.779 ( 0.000 -0.038 0.915) 0.916 0.809 ( 0.000 -0.792 -1.536) 1.728 0.820 ( 0.000 -0.123 1.638) 1.642 0.875 ( 0.000 -1.535 -3.668) 3.976 0.911 ( 0.000 0.367 2.077) 2.109 0.960 ( 0.000 -2.879 -2.449) 3.780 1.015 ( 0.000 -1.708 0.023) 1.708 1.019 ( 0.000 -1.447 -0.336) 1.486 1.068 ( 0.000 1.163 -0.054) 1.164 1.082 ( 0.000 -1.117 -0.639) 1.287 1.152 ( 0.000 4.508 0.603) 4.548 1.156 ( 0.000 5.612 0.302) 5.620 1.201 ( 0.000 1.696 2.026) 2.642 1.234 ( 0.000 -0.479 1.396) 1.476 1.287 ( 0.000 5.621 0.676) 5.661 1.304 ( 0.000 4.594 -0.694) 4.646 1.306 ( 0.000 0.104 0.812) 0.819 1.368 ( 0.000 5.437 4.112) 6.816 1.371 ( 0.000 -2.569 -3.682) 4.490 1.452 ( 0.000 3.221 -4.082) 5.200 1.492 ( 0.000 2.951 2.312) 3.749 1.528 ( 0.000 1.805 3.158) 3.638 1.532 ( 0.000 0.592 -1.113) 1.261 1.574 ( 0.000 4.364 -1.587) 4.644 1.714 ( 0.000 -5.386 0.066) 5.387 1.715 ( 0.000 -5.854 0.118) 5.855 1.769 ( 0.000 -1.394 1.983) 2.424 1.824 ( 0.000 -1.178 -3.350) 3.551 1.846 ( 0.000 2.913 1.278) 3.181 1.872 ( 0.000 2.466 -1.150) 2.721 1.927 ( 0.000 -1.735 0.181) 1.744 1.930 ( 0.000 -1.055 -0.357) 1.114 1.939 ( 0.000 -1.599 0.792) 1.785 1.953 ( 0.000 -1.978 -0.580) 2.061 1.975 ( 0.000 0.444 1.316) 1.389 1.987 ( 0.000 1.009 0.218) 1.032 2.043 ( 0.000 -2.072 0.254) 2.087 2.061 ( 0.000 -2.036 -1.246) 2.388 2.080 ( 0.000 -0.648 0.981) 1.176 2.091 ( 0.000 -0.667 -0.064) 0.670 2.320 ( 0.000 -5.107 -0.020) 5.107 2.321 ( 0.000 -4.444 -0.056) 4.445 2.332 ( 0.000 -4.724 0.923) 4.814 2.353 ( 0.000 -5.545 -0.966) 5.629 2.443 ( 0.000 1.019 0.305) 1.064 2.450 ( 0.000 0.844 -0.408) 0.937 2.558 ( 0.000 1.431 0.316) 1.465 2.561 ( 0.000 3.595 0.004) 3.595 2.630 ( 0.000 1.487 1.037) 1.813 2.659 ( 0.000 3.064 -1.679) 3.494 2.789 ( 0.000 0.181 2.733) 2.739 2.860 ( 0.000 -1.190 -4.466) 4.621 3.044 ( 0.000 -0.782 3.948) 4.025 3.107 ( 0.000 -1.793 -2.538) 3.107 3.167 ( 0.000 -2.784 2.707) 3.883 3.217 ( 0.000 -3.864 -2.177) 4.435 ======================= Grid point 76 (32/36) ======================= q-point: ( 0.20 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( -3.145 -12.006 1.942) 12.562 0.572 ( -2.754 -11.803 -1.318) 12.191 0.725 ( -0.209 -2.704 -1.117) 2.933 0.741 ( -0.531 -2.037 -2.717) 3.437 0.801 ( -0.189 -1.726 1.099) 2.054 0.824 ( 2.186 -1.811 -0.199) 2.846 0.828 ( 1.032 1.819 0.925) 2.287 0.866 ( -0.013 -0.044 -1.296) 1.296 0.898 ( -1.199 -0.611 1.025) 1.692 0.944 ( -1.331 -1.360 -3.244) 3.761 1.004 ( -2.509 1.866 1.504) 3.470 1.037 ( -1.069 1.201 -1.693) 2.335 1.055 ( 0.990 0.052 0.977) 1.392 1.076 ( 1.014 1.041 -0.969) 1.746 1.133 ( 0.024 3.673 1.436) 3.944 1.152 ( 0.209 1.708 -0.006) 1.720 1.227 ( 1.258 1.855 1.509) 2.702 1.257 ( 0.823 2.184 -1.190) 2.620 1.284 ( -1.652 2.700 1.530) 3.515 1.299 ( 0.113 0.963 1.794) 2.039 1.304 ( 0.740 2.077 -0.590) 2.282 1.364 ( 0.574 -2.496 -2.808) 3.801 1.397 ( 2.035 2.950 2.803) 4.550 1.456 ( 0.388 1.125 -2.394) 2.674 1.511 ( 2.251 1.453 2.478) 3.649 1.552 ( 0.832 0.935 1.952) 2.319 1.557 ( 2.705 0.822 -1.144) 3.050 1.597 ( 1.168 3.060 -1.680) 3.681 1.659 ( -2.121 -2.960 0.991) 3.774 1.677 ( -2.590 -4.209 -0.587) 4.977 1.808 ( 0.222 0.924 0.139) 0.961 1.821 ( -1.874 1.827 -0.814) 2.741 1.847 ( 1.209 0.821 1.605) 2.171 1.878 ( 1.405 -0.298 -1.454) 2.043 1.914 ( -0.968 -2.106 -0.077) 2.319 1.916 ( -1.146 -2.052 -0.308) 2.371 1.937 ( -0.133 -1.595 0.949) 1.861 1.956 ( 0.399 -0.533 -0.570) 0.876 1.970 ( -0.262 0.333 0.742) 0.855 1.983 ( -0.284 1.398 -0.056) 1.428 2.043 ( -0.098 -2.417 0.194) 2.427 2.056 ( -0.504 -2.317 -0.839) 2.515 2.075 ( -0.577 -0.987 0.625) 1.303 2.082 ( -0.924 -0.890 0.026) 1.284 2.294 ( -1.200 -4.207 0.244) 4.382 2.300 ( -1.387 -4.300 -0.296) 4.527 2.370 ( 2.140 -5.675 0.084) 6.065 2.372 ( 1.563 -5.529 -0.088) 5.746 2.445 ( 0.129 0.916 0.439) 1.024 2.455 ( 0.439 0.592 -0.524) 0.905 2.555 ( -0.263 0.908 0.313) 0.996 2.562 ( -0.143 1.905 -0.309) 1.935 2.641 ( -0.875 3.950 0.852) 4.134 2.656 ( 2.174 2.597 -0.491) 3.422 2.810 ( 1.292 0.221 0.163) 1.320 2.835 ( -2.491 -1.319 -2.464) 3.743 3.039 ( -0.156 -0.095 3.455) 3.460 3.077 ( -1.608 -0.558 -0.158) 1.709 3.187 ( 0.869 -3.204 -0.014) 3.320 3.207 ( -0.954 -3.566 -1.554) 4.005 ======================= Grid point 77 (33/36) ======================= q-point: ( 0.40 0.36 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( -0.648 -11.025 0.861) 11.078 0.518 ( -2.600 -11.271 -1.438) 11.656 0.713 ( 0.153 -2.709 -0.657) 2.792 0.732 ( -1.169 -4.337 -2.443) 5.113 0.801 ( 0.413 2.029 1.180) 2.383 0.816 ( -1.189 4.495 0.060) 4.650 0.861 ( 1.394 1.952 1.367) 2.761 0.894 ( 2.069 -0.788 -1.351) 2.593 0.895 ( 0.381 -1.913 1.059) 2.220 0.922 ( -0.422 0.069 -1.092) 1.173 0.936 ( -2.553 1.326 0.253) 2.889 0.975 ( -3.993 1.001 -3.072) 5.136 1.105 ( 3.347 2.302 0.956) 4.173 1.129 ( 3.446 4.407 -1.348) 5.754 1.151 ( 0.328 0.713 2.285) 2.416 1.176 ( 1.068 -0.317 -0.393) 1.181 1.203 ( -2.602 3.942 -0.604) 4.761 1.209 ( -2.879 3.435 -0.678) 4.533 1.287 ( 0.735 3.684 0.259) 3.766 1.298 ( -0.100 3.303 0.046) 3.305 1.342 ( 2.227 -3.456 2.906) 5.035 1.386 ( -1.080 -1.438 0.914) 2.017 1.434 ( 3.213 -5.388 -0.579) 6.300 1.470 ( 0.571 -2.870 -2.051) 3.573 1.525 ( -0.933 -2.834 2.129) 3.665 1.552 ( -1.669 -1.794 0.637) 2.532 1.582 ( 0.866 -2.007 -0.188) 2.194 1.599 ( -0.347 -2.212 -0.547) 2.305 1.671 ( 3.409 3.836 1.238) 5.279 1.696 ( 3.538 4.717 -1.159) 6.009 1.754 ( -4.298 4.033 0.793) 5.947 1.769 ( -3.284 4.418 -0.671) 5.546 1.883 ( 1.194 -1.672 0.438) 2.100 1.893 ( -0.200 -1.606 -0.669) 1.751 1.900 ( -0.080 -2.035 0.106) 2.039 1.904 ( -0.247 -2.201 -0.364) 2.245 1.944 ( 0.887 -0.647 1.449) 1.818 1.959 ( -0.422 1.250 1.208) 1.788 1.974 ( 0.673 -0.578 -1.282) 1.559 1.981 ( -0.004 1.400 -0.728) 1.578 2.038 ( -0.197 -3.081 0.135) 3.090 2.044 ( -0.639 -2.978 -0.240) 3.056 2.060 ( -0.668 -1.425 0.028) 1.574 2.062 ( -0.814 -1.337 -0.081) 1.567 2.280 ( -0.256 -3.761 0.049) 3.770 2.282 ( -0.442 -3.805 -0.106) 3.832 2.392 ( 0.840 -4.751 0.147) 4.827 2.401 ( 0.201 -5.812 -0.794) 5.869 2.454 ( 0.997 -0.489 0.896) 1.427 2.464 ( 0.247 -0.954 0.023) 0.986 2.548 ( -0.097 0.966 0.208) 0.993 2.556 ( -0.504 1.170 -0.403) 1.336 2.644 ( 1.404 4.210 1.296) 4.623 2.680 ( -0.990 2.781 -2.254) 3.714 2.795 ( -0.146 0.029 0.735) 0.750 2.815 ( -0.951 0.411 -1.241) 1.617 3.048 ( 0.907 0.676 2.247) 2.516 3.061 ( -0.406 0.379 1.134) 1.262 3.187 ( -0.465 -3.203 -1.054) 3.404 3.190 ( -0.586 -3.092 -1.186) 3.363 ======================= Grid point 80 (34/36) ======================= q-point: ( 0.00 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 51 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.344 ( 0.000 -6.961 1.200) 7.064 0.368 ( 0.000 -8.083 -1.152) 8.165 0.486 ( 0.000 -13.249 1.372) 13.320 0.487 ( 0.000 -14.047 1.452) 14.122 0.825 ( 0.000 0.631 0.687) 0.933 0.846 ( 0.000 -1.493 -1.115) 1.863 0.884 ( 0.000 2.471 -2.036) 3.201 0.892 ( 0.000 2.580 -3.104) 4.037 0.920 ( 0.000 1.951 -0.770) 2.098 0.925 ( 0.000 1.220 -1.281) 1.769 0.982 ( 0.000 -1.987 -0.014) 1.987 0.995 ( 0.000 -1.542 -0.804) 1.739 1.059 ( 0.000 0.319 2.688) 2.707 1.088 ( 0.000 -0.523 0.867) 1.013 1.205 ( 0.000 -0.655 2.145) 2.243 1.216 ( 0.000 -0.209 1.065) 1.085 1.249 ( 0.000 3.525 0.210) 3.531 1.251 ( 0.000 3.714 0.803) 3.800 1.316 ( 0.000 -0.161 -2.816) 2.821 1.320 ( 0.000 -1.752 -3.290) 3.727 1.375 ( 0.000 2.941 0.129) 2.944 1.380 ( 0.000 2.264 -0.370) 2.295 1.452 ( 0.000 4.038 1.776) 4.411 1.485 ( 0.000 1.381 -1.366) 1.942 1.515 ( 0.000 0.617 2.276) 2.358 1.527 ( 0.000 -0.806 0.952) 1.248 1.575 ( 0.000 -1.612 1.590) 2.264 1.592 ( 0.000 -5.090 0.149) 5.092 1.652 ( 0.000 2.056 1.194) 2.377 1.686 ( 0.000 3.532 -1.614) 3.884 1.732 ( 0.000 -1.485 0.858) 1.715 1.782 ( 0.000 -3.182 -3.570) 4.782 1.884 ( 0.000 0.123 0.990) 0.997 1.888 ( 0.000 -0.917 0.083) 0.920 1.900 ( 0.000 0.230 0.482) 0.534 1.903 ( 0.000 -0.586 0.529) 0.789 1.906 ( 0.000 -1.003 0.380) 1.072 1.916 ( 0.000 -0.628 0.048) 0.630 2.007 ( 0.000 0.163 0.294) 0.336 2.016 ( 0.000 1.165 0.804) 1.416 2.028 ( 0.000 -0.250 -1.170) 1.196 2.036 ( 0.000 1.306 -0.844) 1.555 2.067 ( 0.000 -0.705 0.901) 1.144 2.078 ( 0.000 -1.042 -0.160) 1.054 2.257 ( 0.000 -1.417 0.271) 1.443 2.262 ( 0.000 -1.584 -0.098) 1.587 2.266 ( 0.000 -1.826 0.177) 1.835 2.275 ( 0.000 -2.412 -0.493) 2.462 2.488 ( 0.000 3.229 0.339) 3.246 2.497 ( 0.000 3.392 -0.503) 3.429 2.548 ( 0.000 -2.138 0.673) 2.242 2.562 ( 0.000 -2.515 -0.699) 2.610 2.709 ( 0.000 5.344 0.648) 5.383 2.726 ( 0.000 3.263 -0.945) 3.397 2.780 ( 0.000 -1.160 1.470) 1.872 2.812 ( 0.000 -3.815 -1.607) 4.140 3.060 ( 0.000 2.519 1.608) 2.989 3.091 ( 0.000 0.075 -1.397) 1.399 3.118 ( 0.000 -2.032 0.876) 2.213 3.135 ( 0.000 -4.315 -0.800) 4.389 ======================= Grid point 81 (35/36) ======================= q-point: ( 0.20 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.323 ( -1.864 -5.442 0.898) 5.822 0.351 ( -1.644 -6.148 -1.385) 6.513 0.478 ( -0.010 -14.882 0.849) 14.906 0.497 ( 0.232 -15.023 -0.423) 15.031 0.827 ( 0.405 1.153 0.385) 1.281 0.841 ( 0.299 -0.207 -0.810) 0.888 0.892 ( 0.179 1.626 -1.619) 2.302 0.897 ( 0.891 1.643 -1.930) 2.687 0.921 ( 0.048 3.328 -0.005) 3.328 0.931 ( 0.406 0.827 -1.437) 1.707 1.002 ( 0.808 -1.744 0.188) 1.932 1.019 ( 0.632 -2.618 -1.406) 3.038 1.067 ( 1.536 1.543 2.894) 3.621 1.093 ( 1.432 0.140 0.806) 1.649 1.210 ( -0.951 3.514 1.051) 3.789 1.218 ( -1.737 2.486 1.091) 3.223 1.234 ( 0.328 0.892 0.669) 1.162 1.248 ( 2.824 -1.399 0.475) 3.187 1.308 ( -0.322 0.484 -2.080) 2.160 1.317 ( -0.569 -0.777 -2.974) 3.126 1.382 ( -0.127 3.747 0.610) 3.799 1.390 ( 0.692 3.412 -0.321) 3.496 1.432 ( -2.567 1.710 1.059) 3.261 1.455 ( -2.558 -0.329 -0.914) 2.737 1.500 ( -1.067 -0.383 2.339) 2.599 1.525 ( -0.245 -2.461 -0.112) 2.476 1.539 ( -2.347 -3.013 1.656) 4.163 1.558 ( -2.652 -4.577 -0.154) 5.292 1.685 ( 3.347 4.526 1.528) 5.833 1.718 ( 2.965 3.605 -1.359) 4.861 1.783 ( 3.415 -1.663 0.158) 3.802 1.812 ( 1.956 -2.312 -2.356) 3.837 1.869 ( -0.790 -0.142 1.040) 1.313 1.882 ( -0.872 0.439 -0.002) 0.977 1.887 ( -0.728 -1.190 0.152) 1.403 1.894 ( -0.298 0.007 0.162) 0.339 1.911 ( -0.082 -0.215 0.368) 0.434 1.919 ( 0.200 -1.028 -0.048) 1.048 2.000 ( -0.822 0.401 1.109) 1.438 2.010 ( -0.577 0.287 0.205) 0.676 2.020 ( -0.683 -0.321 -0.920) 1.189 2.026 ( -0.963 0.850 -0.903) 1.570 2.057 ( -1.038 -0.800 0.687) 1.480 2.065 ( -1.222 -1.063 -0.083) 1.622 2.249 ( -0.290 -0.416 0.167) 0.534 2.254 ( -0.430 -0.406 -0.324) 0.674 2.279 ( 0.985 -3.143 0.348) 3.313 2.286 ( 0.730 -3.240 -0.326) 3.337 2.487 ( -0.075 2.842 0.448) 2.878 2.499 ( 0.065 2.831 -0.815) 2.947 2.546 ( 0.046 -1.363 0.966) 1.671 2.564 ( 0.108 -1.728 -0.785) 1.901 2.721 ( 1.005 4.034 0.446) 4.181 2.726 ( -0.104 4.271 0.059) 4.273 2.790 ( 0.693 -2.366 -0.212) 2.474 2.794 ( -1.414 -2.944 -0.494) 3.303 3.063 ( 0.335 2.493 1.254) 2.810 3.084 ( -0.392 1.198 -0.558) 1.379 3.126 ( 0.315 -3.046 -0.060) 3.062 3.133 ( -0.174 -3.745 -0.510) 3.784 ======================= Grid point 82 (36/36) ======================= q-point: ( 0.40 0.45 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.94e-05 1.94e-05 1.94e-05 1.94e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 83 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.296 ( -0.343 -3.031 -0.827) 3.161 0.314 ( -1.853 -3.371 -2.011) 4.341 0.483 ( 0.472 -16.244 -0.807) 16.271 0.494 ( -0.506 -16.116 -1.615) 16.204 0.854 ( 2.582 2.572 0.626) 3.698 0.872 ( 2.575 0.917 -0.953) 2.895 0.894 ( -0.394 1.864 0.368) 1.940 0.910 ( -0.028 1.764 -1.022) 2.039 0.927 ( 0.328 2.051 0.018) 2.077 0.931 ( 0.368 0.387 -0.856) 1.009 0.965 ( -3.527 0.264 0.453) 3.566 0.978 ( -3.296 -1.370 -0.672) 3.632 1.134 ( 4.064 1.980 2.123) 4.994 1.163 ( 3.817 0.793 -0.571) 3.940 1.189 ( -0.009 2.730 1.813) 3.277 1.218 ( 0.795 3.882 -1.095) 4.111 1.242 ( -0.077 -2.099 1.820) 2.779 1.286 ( -2.481 0.306 -1.606) 2.971 1.298 ( 0.492 -1.833 -0.460) 1.953 1.311 ( 0.827 -0.596 -0.962) 1.401 1.362 ( -2.183 0.851 2.149) 3.179 1.376 ( -0.792 4.175 0.722) 4.311 1.395 ( -0.047 1.849 -1.381) 2.308 1.407 ( -1.910 -1.229 -2.128) 3.113 1.483 ( -0.365 -1.080 2.074) 2.367 1.499 ( -1.870 -2.353 0.836) 3.120 1.522 ( 0.306 -3.834 0.654) 3.901 1.531 ( -0.480 -4.226 0.095) 4.254 1.755 ( 3.479 3.861 1.310) 5.359 1.781 ( 3.019 2.583 -1.013) 4.100 1.810 ( -1.406 1.011 0.662) 1.854 1.822 ( -0.540 0.314 -0.580) 0.853 1.863 ( -0.127 -0.597 0.527) 0.806 1.870 ( -0.869 0.915 -0.715) 1.450 1.876 ( -0.050 -0.379 -0.811) 0.896 1.884 ( -0.588 0.081 -0.817) 1.010 1.923 ( 2.005 -0.837 1.288) 2.525 1.943 ( 2.346 -2.384 -0.693) 3.416 1.970 ( -2.267 0.144 1.283) 2.609 1.990 ( -2.100 -1.588 -0.563) 2.692 2.009 ( 0.240 0.556 0.018) 0.606 2.016 ( -0.016 -0.100 -0.472) 0.483 2.032 ( -1.114 -0.937 0.281) 1.482 2.038 ( -1.303 -1.096 -0.166) 1.710 2.249 ( 0.174 0.462 0.043) 0.495 2.251 ( -0.009 0.504 -0.129) 0.520 2.295 ( 0.471 -4.111 0.067) 4.139 2.296 ( 0.260 -3.981 -0.093) 3.990 2.492 ( 0.703 2.868 0.389) 2.978 2.501 ( 0.081 2.896 -0.516) 2.943 2.546 ( -0.054 -1.243 0.698) 1.427 2.557 ( -0.882 -1.351 -0.436) 1.671 2.726 ( 0.254 4.272 0.276) 4.288 2.733 ( -0.128 2.831 -0.319) 2.851 2.780 ( 0.516 -1.713 0.682) 1.914 2.795 ( -0.476 -2.468 -0.774) 2.630 3.074 ( 0.639 2.004 0.725) 2.225 3.081 ( -0.068 1.751 0.202) 1.764 3.125 ( -0.081 -3.125 -0.358) 3.146 3.129 ( -0.356 -3.070 -0.616) 3.152 =================== 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 3/9900 10.0 2.614 5.981 1.963 0.000 0.000 0.000 3/9900 20.0 0.744 1.882 0.529 0.000 0.000 0.000 3/9900 30.0 0.444 1.170 0.313 0.000 0.000 0.000 3/9900 40.0 0.328 0.893 0.235 0.000 0.000 0.000 3/9900 50.0 0.263 0.734 0.193 0.000 0.000 0.000 3/9900 60.0 0.221 0.626 0.165 0.000 0.000 0.000 3/9900 70.0 0.191 0.545 0.145 0.000 0.000 0.000 3/9900 80.0 0.168 0.483 0.129 0.000 0.000 0.000 3/9900 90.0 0.150 0.434 0.116 0.000 0.000 0.000 3/9900 100.0 0.136 0.393 0.105 0.000 0.000 0.000 3/9900 110.0 0.124 0.359 0.096 0.000 0.000 0.000 3/9900 120.0 0.114 0.331 0.089 0.000 0.000 0.000 3/9900 130.0 0.105 0.307 0.082 0.000 0.000 0.000 3/9900 140.0 0.098 0.285 0.077 0.000 0.000 0.000 3/9900 150.0 0.091 0.267 0.072 0.000 0.000 0.000 3/9900 160.0 0.086 0.251 0.068 0.000 0.000 0.000 3/9900 170.0 0.081 0.236 0.064 0.000 0.000 0.000 3/9900 180.0 0.076 0.224 0.060 0.000 0.000 0.000 3/9900 190.0 0.072 0.212 0.057 0.000 0.000 0.000 3/9900 200.0 0.069 0.202 0.054 0.000 0.000 0.000 3/9900 210.0 0.065 0.192 0.052 0.000 0.000 0.000 3/9900 220.0 0.063 0.184 0.050 0.000 0.000 0.000 3/9900 230.0 0.060 0.176 0.048 0.000 0.000 0.000 3/9900 240.0 0.057 0.169 0.046 0.000 0.000 0.000 3/9900 250.0 0.055 0.162 0.044 0.000 0.000 0.000 3/9900 260.0 0.053 0.156 0.042 0.000 0.000 0.000 3/9900 270.0 0.051 0.150 0.041 0.000 0.000 0.000 3/9900 280.0 0.049 0.145 0.039 0.000 0.000 0.000 3/9900 290.0 0.048 0.140 0.038 0.000 0.000 0.000 3/9900 300.0 0.046 0.135 0.037 0.000 0.000 0.000 3/9900 310.0 0.044 0.131 0.035 0.000 0.000 0.000 3/9900 320.0 0.043 0.127 0.034 0.000 0.000 0.000 3/9900 330.0 0.042 0.123 0.033 0.000 0.000 0.000 3/9900 340.0 0.041 0.119 0.032 0.000 0.000 0.000 3/9900 350.0 0.039 0.116 0.031 0.000 0.000 0.000 3/9900 360.0 0.038 0.113 0.031 0.000 0.000 0.000 3/9900 370.0 0.037 0.110 0.030 0.000 0.000 0.000 3/9900 380.0 0.036 0.107 0.029 0.000 0.000 0.000 3/9900 390.0 0.035 0.104 0.028 0.000 0.000 0.000 3/9900 400.0 0.034 0.102 0.028 0.000 0.000 0.000 3/9900 410.0 0.034 0.099 0.027 0.000 0.000 0.000 3/9900 420.0 0.033 0.097 0.026 0.000 0.000 0.000 3/9900 430.0 0.032 0.094 0.026 0.000 0.000 0.000 3/9900 440.0 0.031 0.092 0.025 0.000 0.000 0.000 3/9900 450.0 0.031 0.090 0.024 0.000 0.000 0.000 3/9900 460.0 0.030 0.088 0.024 0.000 0.000 0.000 3/9900 470.0 0.029 0.086 0.023 0.000 0.000 0.000 3/9900 480.0 0.029 0.085 0.023 0.000 0.000 0.000 3/9900 490.0 0.028 0.083 0.022 0.000 0.000 0.000 3/9900 500.0 0.028 0.081 0.022 0.000 0.000 0.000 3/9900 510.0 0.027 0.080 0.022 0.000 0.000 0.000 3/9900 520.0 0.027 0.078 0.021 0.000 0.000 0.000 3/9900 530.0 0.026 0.077 0.021 0.000 0.000 0.000 3/9900 540.0 0.026 0.075 0.020 0.000 0.000 0.000 3/9900 550.0 0.025 0.074 0.020 0.000 0.000 0.000 3/9900 560.0 0.025 0.073 0.020 0.000 0.000 0.000 3/9900 570.0 0.024 0.071 0.019 0.000 0.000 0.000 3/9900 580.0 0.024 0.070 0.019 0.000 0.000 0.000 3/9900 590.0 0.023 0.069 0.019 0.000 0.000 0.000 3/9900 600.0 0.023 0.068 0.018 0.000 0.000 0.000 3/9900 610.0 0.023 0.067 0.018 0.000 0.000 0.000 3/9900 620.0 0.022 0.066 0.018 0.000 0.000 0.000 3/9900 630.0 0.022 0.065 0.017 0.000 0.000 0.000 3/9900 640.0 0.022 0.064 0.017 0.000 0.000 0.000 3/9900 650.0 0.021 0.063 0.017 0.000 0.000 0.000 3/9900 660.0 0.021 0.062 0.017 0.000 0.000 0.000 3/9900 670.0 0.021 0.061 0.016 0.000 0.000 0.000 3/9900 680.0 0.020 0.060 0.016 0.000 0.000 0.000 3/9900 690.0 0.020 0.059 0.016 0.000 0.000 0.000 3/9900 700.0 0.020 0.058 0.016 0.000 0.000 0.000 3/9900 710.0 0.019 0.057 0.016 0.000 0.000 0.000 3/9900 720.0 0.019 0.057 0.015 0.000 0.000 0.000 3/9900 730.0 0.019 0.056 0.015 0.000 0.000 0.000 3/9900 740.0 0.019 0.055 0.015 0.000 0.000 0.000 3/9900 750.0 0.018 0.054 0.015 0.000 0.000 0.000 3/9900 760.0 0.018 0.054 0.015 0.000 0.000 0.000 3/9900 770.0 0.018 0.053 0.014 0.000 0.000 0.000 3/9900 780.0 0.018 0.052 0.014 0.000 0.000 0.000 3/9900 790.0 0.017 0.052 0.014 0.000 0.000 0.000 3/9900 800.0 0.017 0.051 0.014 0.000 0.000 0.000 3/9900 810.0 0.017 0.050 0.014 0.000 0.000 0.000 3/9900 820.0 0.017 0.050 0.013 0.000 0.000 0.000 3/9900 830.0 0.017 0.049 0.013 0.000 0.000 0.000 3/9900 840.0 0.016 0.048 0.013 0.000 0.000 0.000 3/9900 850.0 0.016 0.048 0.013 0.000 0.000 0.000 3/9900 860.0 0.016 0.047 0.013 0.000 0.000 0.000 3/9900 870.0 0.016 0.047 0.013 0.000 0.000 0.000 3/9900 880.0 0.016 0.046 0.013 0.000 0.000 0.000 3/9900 890.0 0.016 0.046 0.012 0.000 0.000 0.000 3/9900 900.0 0.015 0.045 0.012 0.000 0.000 0.000 3/9900 910.0 0.015 0.045 0.012 0.000 0.000 0.000 3/9900 920.0 0.015 0.044 0.012 0.000 0.000 0.000 3/9900 930.0 0.015 0.044 0.012 0.000 0.000 0.000 3/9900 940.0 0.015 0.043 0.012 0.000 0.000 0.000 3/9900 950.0 0.015 0.043 0.012 0.000 0.000 0.000 3/9900 960.0 0.014 0.042 0.011 0.000 0.000 0.000 3/9900 970.0 0.014 0.042 0.011 0.000 0.000 0.000 3/9900 980.0 0.014 0.042 0.011 0.000 0.000 0.000 3/9900 990.0 0.014 0.041 0.011 0.000 0.000 0.000 3/9900 1000.0 0.014 0.041 0.011 0.000 0.000 0.000 3/9900 Thermal conductivity related properties were written into "kappa-m5113.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 10:04:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|