----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:33:18]------------------------- Compiled with OpenMP support (max 48 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3cm (185) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.271540481497162 0.000000000000000 0.000000000000000 b -3.135770240748581 5.431313377839032 0.000000000000000 c 0.000000000000000 0.000000000000000 12.230648210000000 Atomic positions (fractional): *1 Y 0.00000000000000 0.00000000000000 0.72883311407592 88.906 2 Y 0.00000000000000 0.00000000000000 0.22883311407592 88.906 *3 Y 0.33333333333333 0.66666666666667 0.76459201779368 88.906 4 Y 0.66666666666667 0.33333333333333 0.26459201779368 88.906 5 Y 0.33333333333333 0.66666666666667 0.26459201779368 88.906 6 Y 0.66666666666667 0.33333333333333 0.76459201779368 88.906 *7 In 0.33345346709015 0.33345346709015 0.99900381715647 114.818 8 In 0.33345346709015 0.00000000000000 0.49900381715647 114.818 9 In 0.00000000000000 0.33345346709015 0.49900381715647 114.818 10 In 0.00000000000000 0.66654653290985 0.99900381715647 114.818 11 In 0.66654653290985 0.00000000000000 0.99900381715647 114.818 12 In 0.66654653290985 0.66654653290985 0.49900381715647 114.818 *13 O 0.30546511299797 0.30546511299797 0.82688888944130 15.999 14 O 0.30546511299797 0.00000000000000 0.32688888944130 15.999 15 O 0.00000000000000 0.30546511299797 0.32688888944130 15.999 16 O 0.00000000000000 0.69453488700203 0.82688888944130 15.999 17 O 0.69453488700203 0.00000000000000 0.82688888944130 15.999 18 O 0.69453488700203 0.69453488700203 0.32688888944130 15.999 *19 O 0.63711970127667 0.63711970127667 0.66913326987108 15.999 20 O 0.63711970127667 0.00000000000000 0.16913326987108 15.999 21 O 0.00000000000000 0.63711970127667 0.16913326987108 15.999 22 O 0.00000000000000 0.36288029872333 0.66913326987108 15.999 23 O 0.36288029872333 0.00000000000000 0.66913326987108 15.999 24 O 0.36288029872333 0.36288029872333 0.16913326987108 15.999 *25 O 0.00000000000000 0.00000000000000 0.53262448808107 15.999 26 O 0.00000000000000 0.00000000000000 0.03262448808107 15.999 *27 O 0.33333333333333 0.66666666666667 0.96854020142459 15.999 28 O 0.66666666666667 0.33333333333333 0.46854020142459 15.999 29 O 0.33333333333333 0.66666666666667 0.46854020142459 15.999 30 O 0.66666666666667 0.33333333333333 0.96854020142459 15.999 -------------------------------- unit cell --------------------------------- Lattice vectors: a 6.271540481497162 0.000000000000000 0.000000000000000 b -3.135770240748581 5.431313377839032 0.000000000000000 c 0.000000000000000 0.000000000000000 12.230648210000000 Atomic positions (fractional): *1 Y 0.00000000000000 0.00000000000000 0.72883311407592 88.906 > 1 2 Y 0.00000000000000 0.00000000000000 0.22883311407592 88.906 > 2 *3 Y 0.33333333333333 0.66666666666667 0.76459201779368 88.906 > 3 4 Y 0.66666666666667 0.33333333333333 0.26459201779368 88.906 > 4 5 Y 0.33333333333333 0.66666666666667 0.26459201779368 88.906 > 5 6 Y 0.66666666666667 0.33333333333333 0.76459201779368 88.906 > 6 *7 In 0.33345346709015 0.33345346709015 0.99900381715647 114.818 > 7 8 In 0.33345346709015 0.00000000000000 0.49900381715647 114.818 > 8 9 In 0.00000000000000 0.33345346709015 0.49900381715647 114.818 > 9 10 In 0.00000000000000 0.66654653290985 0.99900381715647 114.818 > 10 11 In 0.66654653290985 0.00000000000000 0.99900381715647 114.818 > 11 12 In 0.66654653290985 0.66654653290985 0.49900381715647 114.818 > 12 *13 O 0.30546511299797 0.30546511299797 0.82688888944130 15.999 > 13 14 O 0.30546511299797 0.00000000000000 0.32688888944130 15.999 > 14 15 O 0.00000000000000 0.30546511299797 0.32688888944130 15.999 > 15 16 O 0.00000000000000 0.69453488700203 0.82688888944130 15.999 > 16 17 O 0.69453488700203 0.00000000000000 0.82688888944130 15.999 > 17 18 O 0.69453488700203 0.69453488700203 0.32688888944130 15.999 > 18 *19 O 0.63711970127667 0.63711970127667 0.66913326987108 15.999 > 19 20 O 0.63711970127667 0.00000000000000 0.16913326987108 15.999 > 20 21 O 0.00000000000000 0.63711970127667 0.16913326987108 15.999 > 21 22 O 0.00000000000000 0.36288029872333 0.66913326987108 15.999 > 22 23 O 0.36288029872333 0.00000000000000 0.66913326987108 15.999 > 23 24 O 0.36288029872333 0.36288029872333 0.16913326987108 15.999 > 24 *25 O 0.00000000000000 0.00000000000000 0.53262448808107 15.999 > 25 26 O 0.00000000000000 0.00000000000000 0.03262448808107 15.999 > 26 *27 O 0.33333333333333 0.66666666666667 0.96854020142459 15.999 > 27 28 O 0.66666666666667 0.33333333333333 0.46854020142459 15.999 > 28 29 O 0.33333333333333 0.66666666666667 0.46854020142459 15.999 > 29 30 O 0.66666666666667 0.33333333333333 0.96854020142459 15.999 > 30 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.543080962994324 0.000000000000000 0.000000000000000 b -6.271540481497162 10.862626755678065 0.000000000000000 c 0.000000000000000 0.000000000000000 12.230648210000000 Atomic positions (fractional): *1 Y 0.00000000000000 0.00000000000000 0.72883311407592 88.906 > 1 2 Y 0.50000000000000 0.00000000000000 0.72883311407592 88.906 > 1 3 Y 0.00000000000000 0.50000000000000 0.72883311407592 88.906 > 1 4 Y 0.50000000000000 0.50000000000000 0.72883311407592 88.906 > 1 5 Y 0.00000000000000 0.00000000000000 0.22883311407592 88.906 > 2 6 Y 0.50000000000000 0.00000000000000 0.22883311407592 88.906 > 2 7 Y 0.00000000000000 0.50000000000000 0.22883311407592 88.906 > 2 8 Y 0.50000000000000 0.50000000000000 0.22883311407592 88.906 > 2 *9 Y 0.16666666666667 0.33333333333333 0.76459201779368 88.906 > 3 10 Y 0.66666666666667 0.33333333333333 0.76459201779368 88.906 > 3 11 Y 0.16666666666667 0.83333333333333 0.76459201779368 88.906 > 3 12 Y 0.66666666666667 0.83333333333333 0.76459201779368 88.906 > 3 13 Y 0.33333333333333 0.16666666666667 0.26459201779368 88.906 > 4 14 Y 0.83333333333333 0.16666666666667 0.26459201779368 88.906 > 4 15 Y 0.33333333333333 0.66666666666667 0.26459201779368 88.906 > 4 16 Y 0.83333333333333 0.66666666666667 0.26459201779368 88.906 > 4 17 Y 0.16666666666667 0.33333333333333 0.26459201779368 88.906 > 5 18 Y 0.66666666666667 0.33333333333333 0.26459201779368 88.906 > 5 19 Y 0.16666666666667 0.83333333333333 0.26459201779368 88.906 > 5 20 Y 0.66666666666667 0.83333333333333 0.26459201779368 88.906 > 5 21 Y 0.33333333333333 0.16666666666667 0.76459201779368 88.906 > 6 22 Y 0.83333333333333 0.16666666666667 0.76459201779368 88.906 > 6 23 Y 0.33333333333333 0.66666666666667 0.76459201779368 88.906 > 6 24 Y 0.83333333333333 0.66666666666667 0.76459201779368 88.906 > 6 *25 In 0.16672673354508 0.16672673354508 0.99900381715647 114.818 > 7 26 In 0.66672673354508 0.16672673354508 0.99900381715647 114.818 > 7 27 In 0.16672673354508 0.66672673354508 0.99900381715647 114.818 > 7 28 In 0.66672673354508 0.66672673354508 0.99900381715647 114.818 > 7 29 In 0.16672673354508 0.00000000000000 0.49900381715647 114.818 > 8 30 In 0.66672673354508 0.00000000000000 0.49900381715647 114.818 > 8 31 In 0.16672673354508 0.50000000000000 0.49900381715647 114.818 > 8 32 In 0.66672673354508 0.50000000000000 0.49900381715647 114.818 > 8 33 In 0.00000000000000 0.16672673354508 0.49900381715647 114.818 > 9 34 In 0.50000000000000 0.16672673354508 0.49900381715647 114.818 > 9 35 In 0.00000000000000 0.66672673354508 0.49900381715647 114.818 > 9 36 In 0.50000000000000 0.66672673354508 0.49900381715647 114.818 > 9 37 In 0.00000000000000 0.33327326645492 0.99900381715647 114.818 > 10 38 In 0.50000000000000 0.33327326645492 0.99900381715647 114.818 > 10 39 In 0.00000000000000 0.83327326645492 0.99900381715647 114.818 > 10 40 In 0.50000000000000 0.83327326645492 0.99900381715647 114.818 > 10 41 In 0.33327326645492 0.00000000000000 0.99900381715647 114.818 > 11 42 In 0.83327326645492 0.00000000000000 0.99900381715647 114.818 > 11 43 In 0.33327326645492 0.50000000000000 0.99900381715647 114.818 > 11 44 In 0.83327326645492 0.50000000000000 0.99900381715647 114.818 > 11 45 In 0.33327326645492 0.33327326645492 0.49900381715647 114.818 > 12 46 In 0.83327326645492 0.33327326645492 0.49900381715647 114.818 > 12 47 In 0.33327326645492 0.83327326645492 0.49900381715647 114.818 > 12 48 In 0.83327326645492 0.83327326645492 0.49900381715647 114.818 > 12 *49 O 0.15273255649899 0.15273255649899 0.82688888944130 15.999 > 13 50 O 0.65273255649899 0.15273255649899 0.82688888944130 15.999 > 13 51 O 0.15273255649899 0.65273255649899 0.82688888944130 15.999 > 13 52 O 0.65273255649899 0.65273255649899 0.82688888944130 15.999 > 13 53 O 0.15273255649899 0.00000000000000 0.32688888944130 15.999 > 14 54 O 0.65273255649899 0.00000000000000 0.32688888944130 15.999 > 14 55 O 0.15273255649899 0.50000000000000 0.32688888944130 15.999 > 14 56 O 0.65273255649899 0.50000000000000 0.32688888944130 15.999 > 14 57 O 0.00000000000000 0.15273255649899 0.32688888944130 15.999 > 15 58 O 0.50000000000000 0.15273255649899 0.32688888944130 15.999 > 15 59 O 0.00000000000000 0.65273255649899 0.32688888944130 15.999 > 15 60 O 0.50000000000000 0.65273255649899 0.32688888944130 15.999 > 15 61 O 0.00000000000000 0.34726744350101 0.82688888944130 15.999 > 16 62 O 0.50000000000000 0.34726744350101 0.82688888944130 15.999 > 16 63 O 0.00000000000000 0.84726744350101 0.82688888944130 15.999 > 16 64 O 0.50000000000000 0.84726744350101 0.82688888944130 15.999 > 16 65 O 0.34726744350101 0.00000000000000 0.82688888944130 15.999 > 17 66 O 0.84726744350101 0.00000000000000 0.82688888944130 15.999 > 17 67 O 0.34726744350101 0.50000000000000 0.82688888944130 15.999 > 17 68 O 0.84726744350101 0.50000000000000 0.82688888944130 15.999 > 17 69 O 0.34726744350101 0.34726744350101 0.32688888944130 15.999 > 18 70 O 0.84726744350101 0.34726744350101 0.32688888944130 15.999 > 18 71 O 0.34726744350101 0.84726744350101 0.32688888944130 15.999 > 18 72 O 0.84726744350101 0.84726744350101 0.32688888944130 15.999 > 18 *73 O 0.31855985063833 0.31855985063833 0.66913326987108 15.999 > 19 74 O 0.81855985063833 0.31855985063833 0.66913326987108 15.999 > 19 75 O 0.31855985063833 0.81855985063833 0.66913326987108 15.999 > 19 76 O 0.81855985063833 0.81855985063833 0.66913326987108 15.999 > 19 77 O 0.31855985063833 0.00000000000000 0.16913326987108 15.999 > 20 78 O 0.81855985063833 0.00000000000000 0.16913326987108 15.999 > 20 79 O 0.31855985063833 0.50000000000000 0.16913326987108 15.999 > 20 80 O 0.81855985063833 0.50000000000000 0.16913326987108 15.999 > 20 81 O 0.00000000000000 0.31855985063833 0.16913326987108 15.999 > 21 82 O 0.50000000000000 0.31855985063833 0.16913326987108 15.999 > 21 83 O 0.00000000000000 0.81855985063833 0.16913326987108 15.999 > 21 84 O 0.50000000000000 0.81855985063833 0.16913326987108 15.999 > 21 85 O 0.00000000000000 0.18144014936166 0.66913326987108 15.999 > 22 86 O 0.50000000000000 0.18144014936166 0.66913326987108 15.999 > 22 87 O 0.00000000000000 0.68144014936166 0.66913326987108 15.999 > 22 88 O 0.50000000000000 0.68144014936166 0.66913326987108 15.999 > 22 89 O 0.18144014936166 0.00000000000000 0.66913326987108 15.999 > 23 90 O 0.68144014936166 0.00000000000000 0.66913326987108 15.999 > 23 91 O 0.18144014936166 0.50000000000000 0.66913326987108 15.999 > 23 92 O 0.68144014936166 0.50000000000000 0.66913326987108 15.999 > 23 93 O 0.18144014936166 0.18144014936166 0.16913326987108 15.999 > 24 94 O 0.68144014936166 0.18144014936166 0.16913326987108 15.999 > 24 95 O 0.18144014936166 0.68144014936166 0.16913326987108 15.999 > 24 96 O 0.68144014936166 0.68144014936166 0.16913326987108 15.999 > 24 *97 O 0.00000000000000 0.00000000000000 0.53262448808107 15.999 > 25 98 O 0.50000000000000 0.00000000000000 0.53262448808107 15.999 > 25 99 O 0.00000000000000 0.50000000000000 0.53262448808107 15.999 > 25 100 O 0.50000000000000 0.50000000000000 0.53262448808107 15.999 > 25 101 O 0.00000000000000 0.00000000000000 0.03262448808107 15.999 > 26 102 O 0.50000000000000 0.00000000000000 0.03262448808107 15.999 > 26 103 O 0.00000000000000 0.50000000000000 0.03262448808107 15.999 > 26 104 O 0.50000000000000 0.50000000000000 0.03262448808107 15.999 > 26 *105 O 0.16666666666667 0.33333333333333 0.96854020142459 15.999 > 27 106 O 0.66666666666667 0.33333333333333 0.96854020142459 15.999 > 27 107 O 0.16666666666667 0.83333333333333 0.96854020142459 15.999 > 27 108 O 0.66666666666667 0.83333333333333 0.96854020142459 15.999 > 27 109 O 0.33333333333333 0.16666666666667 0.46854020142459 15.999 > 28 110 O 0.83333333333333 0.16666666666667 0.46854020142459 15.999 > 28 111 O 0.33333333333333 0.66666666666667 0.46854020142459 15.999 > 28 112 O 0.83333333333333 0.66666666666667 0.46854020142459 15.999 > 28 113 O 0.16666666666667 0.33333333333333 0.46854020142459 15.999 > 29 114 O 0.66666666666667 0.33333333333333 0.46854020142459 15.999 > 29 115 O 0.16666666666667 0.83333333333333 0.46854020142459 15.999 > 29 116 O 0.66666666666667 0.83333333333333 0.46854020142459 15.999 > 29 117 O 0.33333333333333 0.16666666666667 0.96854020142459 15.999 > 30 118 O 0.83333333333333 0.16666666666667 0.96854020142459 15.999 > 30 119 O 0.33333333333333 0.66666666666667 0.96854020142459 15.999 > 30 120 O 0.83333333333333 0.66666666666667 0.96854020142459 15.999 > 30 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4289081 -0.0000000 0.0000000 0.0000000 4.4289081 0.0000000 0.0000000 0.0000000 4.5639437 -------------------------- Born effective charges -------------------------- 1 Y 3.8869274 -0.0000000 0.0000000 0.0000000 3.8869274 0.0000000 -0.0000000 0.0000000 3.4809586 2 Y 3.8869274 -0.0000000 0.0000000 0.0000000 3.8869274 0.0000000 -0.0000000 0.0000000 3.4809586 3 Y 3.9429310 -0.0805436 0.0000000 0.0805436 3.9429310 0.0000000 -0.0000000 0.0000000 3.3875262 4 Y 3.9429310 -0.0805436 0.0000000 0.0805436 3.9429310 0.0000000 -0.0000000 0.0000000 3.3875262 5 Y 3.9429310 0.0805436 0.0000000 -0.0805436 3.9429310 0.0000000 -0.0000000 0.0000000 3.3875262 6 Y 3.9429310 0.0805436 0.0000000 -0.0805436 3.9429310 0.0000000 -0.0000000 0.0000000 3.3875262 7 In 2.8719508 -0.0031026 -0.0969801 -0.0031026 2.8683682 -0.1679744 -0.0061046 -0.0105736 3.4101579 8 In 2.8665769 -0.0000000 -0.1939601 0.0000000 2.8737421 0.0000000 -0.0122093 -0.0000000 3.4101579 9 In 2.8719508 0.0031026 0.0969801 0.0031026 2.8683682 -0.1679744 0.0061046 -0.0105736 3.4101579 10 In 2.8719508 0.0031026 -0.0969801 0.0031026 2.8683682 0.1679744 -0.0061046 0.0105736 3.4101579 11 In 2.8665769 -0.0000000 0.1939601 0.0000000 2.8737421 0.0000000 0.0122093 0.0000000 3.4101579 12 In 2.8719508 -0.0031026 0.0969801 -0.0031026 2.8683682 0.1679744 0.0061046 0.0105736 3.4101579 13 O -2.3423157 -0.0195182 -0.1215873 -0.0195182 -2.3648534 -0.2105954 -0.0833014 -0.1442823 -2.3502445 14 O -2.3761223 0.0000000 -0.2431746 0.0000000 -2.3310469 0.0000000 -0.1666028 -0.0000000 -2.3502445 15 O -2.3423157 0.0195182 0.1215873 0.0195182 -2.3648534 -0.2105954 0.0833014 -0.1442823 -2.3502445 16 O -2.3423157 0.0195182 -0.1215873 0.0195182 -2.3648534 0.2105954 -0.0833014 0.1442823 -2.3502445 17 O -2.3761223 0.0000000 0.2431746 0.0000000 -2.3310469 0.0000000 0.1666028 0.0000000 -2.3502445 18 O -2.3423157 -0.0195182 0.1215873 -0.0195182 -2.3648534 0.2105954 0.0833014 0.1442823 -2.3502445 19 O -2.2541324 0.0368102 0.1041310 0.0368102 -2.2116277 0.1803602 0.0662321 0.1147174 -2.4612114 20 O -2.1903753 0.0000000 0.2082621 0.0000000 -2.2753848 0.0000000 0.1324643 0.0000000 -2.4612114 21 O -2.2541324 -0.0368102 -0.1041310 -0.0368102 -2.2116277 0.1803602 -0.0662321 0.1147174 -2.4612114 22 O -2.2541324 -0.0368102 0.1041310 -0.0368102 -2.2116277 -0.1803602 0.0662321 -0.1147174 -2.4612114 23 O -2.1903753 0.0000000 -0.2082621 0.0000000 -2.2753848 0.0000000 -0.1324643 -0.0000000 -2.4612114 24 O -2.2541324 0.0368102 -0.1041310 0.0368102 -2.2116277 -0.1803602 -0.0662321 -0.1147174 -2.4612114 25 O -2.2049325 0.0000000 0.0000000 0.0000000 -2.2049325 0.0000000 -0.0000000 0.0000000 -2.0814863 26 O -2.2049325 0.0000000 0.0000000 0.0000000 -2.2049325 0.0000000 -0.0000000 0.0000000 -2.0814863 27 O -2.2094707 0.0085368 0.0000000 -0.0085368 -2.2094707 0.0000000 -0.0000000 0.0000000 -1.9853154 28 O -2.2094707 0.0085368 0.0000000 -0.0085368 -2.2094707 0.0000000 -0.0000000 0.0000000 -1.9853154 29 O -2.2094707 -0.0085368 0.0000000 0.0085368 -2.2094707 0.0000000 -0.0000000 0.0000000 -1.9853154 30 O -2.2094707 -0.0085368 0.0000000 0.0085368 -2.2094707 0.0000000 -0.0000000 0.0000000 -1.9853154 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1450 Number of blocks in projector: 794 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 11 --- Eigsh_solver_block: 1 / 11 --- Block_size: 660 Use submatrix version of eigh solver. (1) Block: 500 / 660 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 660 / 660 (1) 151 eigenvectors found. (1) Complementary block size: 21 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 2 / 11 --- Block_size: 568 Use submatrix version of eigh solver. (1) Block: 568 / 568 (2) Block: 250 / 568 (2) 244 eigenvectors found. (2) Block: 500 / 568 (2) 244 eigenvectors found. (2) Block: 568 / 568 (2) 62 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 562 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 11 --- Block_size: 214 Use standard eigh solver. --- Eigsh_solver_block: 4 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 11 / 11 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (1450, 1425), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (214, 207), data: True |-- (568, 562), data: False |-- (568, 562), data: False |-- (568, 12), data: (568, 18) @ (18, 12) |-- (68, 62), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (660, 648), data: False |-- (660, 9), data: (660, 21) @ (21, 9) |-- (160, 151), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.006 Solver_block: 100 / 320 - Time: 0.321 Solver_block: 200 / 320 - Time: 0.314 Solver_block: 300 / 320 - Time: 0.306 Solver_block: 320 / 320 - Time: 0.106 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 1.077 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 360/360 Permutation basis: 16560/16560 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1450 Number of blocks in projector: 794 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 11 --- Eigsh_solver_block: 1 / 11 --- Block_size: 660 Use submatrix version of eigh solver. (1) Block: 500 / 660 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 240 eigenvectors found. (2) Complementary block size: 22 (2) Compute compressed projector. (2) Use standard solver. (2) 10 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 660 / 660 (1) 151 eigenvectors found. (1) Complementary block size: 21 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 2 / 11 --- Block_size: 568 Use submatrix version of eigh solver. (1) Block: 568 / 568 (2) Block: 250 / 568 (2) 244 eigenvectors found. (2) Block: 500 / 568 (2) 244 eigenvectors found. (2) Block: 568 / 568 (2) 62 eigenvectors found. (2) Complementary block size: 18 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 562 eigenvectors found. (1) Complementary block size: 6 (1) Compute compressed projector. (1) Use standard solver. (1) 0 eigenvectors found. --- Eigsh_solver_block: 3 / 11 --- Block_size: 214 Use standard eigh solver. --- Eigsh_solver_block: 4 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 5 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 9 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 10 / 11 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 11 / 11 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (1450, 1425), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (214, 207), data: True |-- (568, 562), data: False |-- (568, 562), data: False |-- (568, 12), data: (568, 18) @ (18, 12) |-- (68, 62), data: True |-- (250, 244), data: True |-- (250, 244), data: True |-- (660, 648), data: False |-- (660, 9), data: (660, 21) @ (21, 9) |-- (160, 151), data: True |-- (500, 488), data: False |-- (500, 10), data: (500, 22) @ (22, 10) |-- (250, 240), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) 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 09:33:32]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:33:32]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3cm (185) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.271540481497162 0.000000000000000 0.000000000000000 b -3.135770240748581 5.431313377839032 0.000000000000000 c 0.000000000000000 0.000000000000000 12.230648210000000 Atomic positions (fractional): 1 Y 0.00000000000000 0.00000000000000 0.72883311407592 88.906 2 Y 0.00000000000000 0.00000000000000 0.22883311407592 88.906 3 Y 0.33333333333333 0.66666666666667 0.76459201779368 88.906 4 Y 0.66666666666667 0.33333333333333 0.26459201779368 88.906 5 Y 0.33333333333333 0.66666666666667 0.26459201779368 88.906 6 Y 0.66666666666667 0.33333333333333 0.76459201779368 88.906 7 In 0.33345346709015 0.33345346709015 0.99900381715647 114.818 8 In 0.33345346709015 0.00000000000000 0.49900381715647 114.818 9 In 0.00000000000000 0.33345346709015 0.49900381715647 114.818 10 In 0.00000000000000 0.66654653290985 0.99900381715647 114.818 11 In 0.66654653290985 0.00000000000000 0.99900381715647 114.818 12 In 0.66654653290985 0.66654653290985 0.49900381715647 114.818 13 O 0.30546511299797 0.30546511299797 0.82688888944130 15.999 14 O 0.30546511299797 0.00000000000000 0.32688888944130 15.999 15 O 0.00000000000000 0.30546511299797 0.32688888944130 15.999 16 O 0.00000000000000 0.69453488700203 0.82688888944130 15.999 17 O 0.69453488700203 0.00000000000000 0.82688888944130 15.999 18 O 0.69453488700203 0.69453488700203 0.32688888944130 15.999 19 O 0.63711970127667 0.63711970127667 0.66913326987108 15.999 20 O 0.63711970127667 0.00000000000000 0.16913326987108 15.999 21 O 0.00000000000000 0.63711970127667 0.16913326987108 15.999 22 O 0.00000000000000 0.36288029872333 0.66913326987108 15.999 23 O 0.36288029872333 0.00000000000000 0.66913326987108 15.999 24 O 0.36288029872333 0.36288029872333 0.16913326987108 15.999 25 O 0.00000000000000 0.00000000000000 0.53262448808107 15.999 26 O 0.00000000000000 0.00000000000000 0.03262448808107 15.999 27 O 0.33333333333333 0.66666666666667 0.96854020142459 15.999 28 O 0.66666666666667 0.33333333333333 0.46854020142459 15.999 29 O 0.33333333333333 0.66666666666667 0.46854020142459 15.999 30 O 0.66666666666667 0.33333333333333 0.96854020142459 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.543080962994324 0.000000000000000 0.000000000000000 b -6.271540481497162 10.862626755678065 0.000000000000000 c 0.000000000000000 0.000000000000000 12.230648210000000 Atomic positions (fractional): 1 Y 0.00000000000000 0.00000000000000 0.72883311407592 88.906 > 1 2 Y 0.50000000000000 0.00000000000000 0.72883311407592 88.906 > 1 3 Y 0.00000000000000 0.50000000000000 0.72883311407592 88.906 > 1 4 Y 0.50000000000000 0.50000000000000 0.72883311407592 88.906 > 1 5 Y 0.00000000000000 0.00000000000000 0.22883311407592 88.906 > 5 6 Y 0.50000000000000 0.00000000000000 0.22883311407592 88.906 > 5 7 Y 0.00000000000000 0.50000000000000 0.22883311407592 88.906 > 5 8 Y 0.50000000000000 0.50000000000000 0.22883311407592 88.906 > 5 9 Y 0.16666666666667 0.33333333333333 0.76459201779368 88.906 > 9 10 Y 0.66666666666667 0.33333333333333 0.76459201779368 88.906 > 9 11 Y 0.16666666666667 0.83333333333333 0.76459201779368 88.906 > 9 12 Y 0.66666666666667 0.83333333333333 0.76459201779368 88.906 > 9 13 Y 0.33333333333333 0.16666666666667 0.26459201779368 88.906 > 13 14 Y 0.83333333333333 0.16666666666667 0.26459201779368 88.906 > 13 15 Y 0.33333333333333 0.66666666666667 0.26459201779368 88.906 > 13 16 Y 0.83333333333333 0.66666666666667 0.26459201779368 88.906 > 13 17 Y 0.16666666666667 0.33333333333333 0.26459201779368 88.906 > 17 18 Y 0.66666666666667 0.33333333333333 0.26459201779368 88.906 > 17 19 Y 0.16666666666667 0.83333333333333 0.26459201779368 88.906 > 17 20 Y 0.66666666666667 0.83333333333333 0.26459201779368 88.906 > 17 21 Y 0.33333333333333 0.16666666666667 0.76459201779368 88.906 > 21 22 Y 0.83333333333333 0.16666666666667 0.76459201779368 88.906 > 21 23 Y 0.33333333333333 0.66666666666667 0.76459201779368 88.906 > 21 24 Y 0.83333333333333 0.66666666666667 0.76459201779368 88.906 > 21 25 In 0.16672673354508 0.16672673354508 0.99900381715647 114.818 > 25 26 In 0.66672673354508 0.16672673354508 0.99900381715647 114.818 > 25 27 In 0.16672673354508 0.66672673354508 0.99900381715647 114.818 > 25 28 In 0.66672673354508 0.66672673354508 0.99900381715647 114.818 > 25 29 In 0.16672673354508 0.00000000000000 0.49900381715647 114.818 > 29 30 In 0.66672673354508 0.00000000000000 0.49900381715647 114.818 > 29 31 In 0.16672673354508 0.50000000000000 0.49900381715647 114.818 > 29 32 In 0.66672673354508 0.50000000000000 0.49900381715647 114.818 > 29 33 In 0.00000000000000 0.16672673354508 0.49900381715647 114.818 > 33 34 In 0.50000000000000 0.16672673354508 0.49900381715647 114.818 > 33 35 In 0.00000000000000 0.66672673354508 0.49900381715647 114.818 > 33 36 In 0.50000000000000 0.66672673354508 0.49900381715647 114.818 > 33 37 In 0.00000000000000 0.33327326645492 0.99900381715647 114.818 > 37 38 In 0.50000000000000 0.33327326645492 0.99900381715647 114.818 > 37 39 In 0.00000000000000 0.83327326645492 0.99900381715647 114.818 > 37 40 In 0.50000000000000 0.83327326645492 0.99900381715647 114.818 > 37 41 In 0.33327326645492 0.00000000000000 0.99900381715647 114.818 > 41 42 In 0.83327326645492 0.00000000000000 0.99900381715647 114.818 > 41 43 In 0.33327326645492 0.50000000000000 0.99900381715647 114.818 > 41 44 In 0.83327326645492 0.50000000000000 0.99900381715647 114.818 > 41 45 In 0.33327326645492 0.33327326645492 0.49900381715647 114.818 > 45 46 In 0.83327326645492 0.33327326645492 0.49900381715647 114.818 > 45 47 In 0.33327326645492 0.83327326645492 0.49900381715647 114.818 > 45 48 In 0.83327326645492 0.83327326645492 0.49900381715647 114.818 > 45 49 O 0.15273255649899 0.15273255649899 0.82688888944130 15.999 > 49 50 O 0.65273255649899 0.15273255649899 0.82688888944130 15.999 > 49 51 O 0.15273255649899 0.65273255649899 0.82688888944130 15.999 > 49 52 O 0.65273255649899 0.65273255649899 0.82688888944130 15.999 > 49 53 O 0.15273255649899 0.00000000000000 0.32688888944130 15.999 > 53 54 O 0.65273255649899 0.00000000000000 0.32688888944130 15.999 > 53 55 O 0.15273255649899 0.50000000000000 0.32688888944130 15.999 > 53 56 O 0.65273255649899 0.50000000000000 0.32688888944130 15.999 > 53 57 O 0.00000000000000 0.15273255649899 0.32688888944130 15.999 > 57 58 O 0.50000000000000 0.15273255649899 0.32688888944130 15.999 > 57 59 O 0.00000000000000 0.65273255649899 0.32688888944130 15.999 > 57 60 O 0.50000000000000 0.65273255649899 0.32688888944130 15.999 > 57 61 O 0.00000000000000 0.34726744350101 0.82688888944130 15.999 > 61 62 O 0.50000000000000 0.34726744350101 0.82688888944130 15.999 > 61 63 O 0.00000000000000 0.84726744350101 0.82688888944130 15.999 > 61 64 O 0.50000000000000 0.84726744350101 0.82688888944130 15.999 > 61 65 O 0.34726744350101 0.00000000000000 0.82688888944130 15.999 > 65 66 O 0.84726744350101 0.00000000000000 0.82688888944130 15.999 > 65 67 O 0.34726744350101 0.50000000000000 0.82688888944130 15.999 > 65 68 O 0.84726744350101 0.50000000000000 0.82688888944130 15.999 > 65 69 O 0.34726744350101 0.34726744350101 0.32688888944130 15.999 > 69 70 O 0.84726744350101 0.34726744350101 0.32688888944130 15.999 > 69 71 O 0.34726744350101 0.84726744350101 0.32688888944130 15.999 > 69 72 O 0.84726744350101 0.84726744350101 0.32688888944130 15.999 > 69 73 O 0.31855985063833 0.31855985063833 0.66913326987108 15.999 > 73 74 O 0.81855985063833 0.31855985063833 0.66913326987108 15.999 > 73 75 O 0.31855985063833 0.81855985063833 0.66913326987108 15.999 > 73 76 O 0.81855985063833 0.81855985063833 0.66913326987108 15.999 > 73 77 O 0.31855985063833 0.00000000000000 0.16913326987108 15.999 > 77 78 O 0.81855985063833 0.00000000000000 0.16913326987108 15.999 > 77 79 O 0.31855985063833 0.50000000000000 0.16913326987108 15.999 > 77 80 O 0.81855985063833 0.50000000000000 0.16913326987108 15.999 > 77 81 O 0.00000000000000 0.31855985063833 0.16913326987108 15.999 > 81 82 O 0.50000000000000 0.31855985063833 0.16913326987108 15.999 > 81 83 O 0.00000000000000 0.81855985063833 0.16913326987108 15.999 > 81 84 O 0.50000000000000 0.81855985063833 0.16913326987108 15.999 > 81 85 O 0.00000000000000 0.18144014936166 0.66913326987108 15.999 > 85 86 O 0.50000000000000 0.18144014936166 0.66913326987108 15.999 > 85 87 O 0.00000000000000 0.68144014936166 0.66913326987108 15.999 > 85 88 O 0.50000000000000 0.68144014936166 0.66913326987108 15.999 > 85 89 O 0.18144014936166 0.00000000000000 0.66913326987108 15.999 > 89 90 O 0.68144014936166 0.00000000000000 0.66913326987108 15.999 > 89 91 O 0.18144014936166 0.50000000000000 0.66913326987108 15.999 > 89 92 O 0.68144014936166 0.50000000000000 0.66913326987108 15.999 > 89 93 O 0.18144014936166 0.18144014936166 0.16913326987108 15.999 > 93 94 O 0.68144014936166 0.18144014936166 0.16913326987108 15.999 > 93 95 O 0.18144014936166 0.68144014936166 0.16913326987108 15.999 > 93 96 O 0.68144014936166 0.68144014936166 0.16913326987108 15.999 > 93 97 O 0.00000000000000 0.00000000000000 0.53262448808107 15.999 > 97 98 O 0.50000000000000 0.00000000000000 0.53262448808107 15.999 > 97 99 O 0.00000000000000 0.50000000000000 0.53262448808107 15.999 > 97 100 O 0.50000000000000 0.50000000000000 0.53262448808107 15.999 > 97 101 O 0.00000000000000 0.00000000000000 0.03262448808107 15.999 > 101 102 O 0.50000000000000 0.00000000000000 0.03262448808107 15.999 > 101 103 O 0.00000000000000 0.50000000000000 0.03262448808107 15.999 > 101 104 O 0.50000000000000 0.50000000000000 0.03262448808107 15.999 > 101 105 O 0.16666666666667 0.33333333333333 0.96854020142459 15.999 > 105 106 O 0.66666666666667 0.33333333333333 0.96854020142459 15.999 > 105 107 O 0.16666666666667 0.83333333333333 0.96854020142459 15.999 > 105 108 O 0.66666666666667 0.83333333333333 0.96854020142459 15.999 > 105 109 O 0.33333333333333 0.16666666666667 0.46854020142459 15.999 > 109 110 O 0.83333333333333 0.16666666666667 0.46854020142459 15.999 > 109 111 O 0.33333333333333 0.66666666666667 0.46854020142459 15.999 > 109 112 O 0.83333333333333 0.66666666666667 0.46854020142459 15.999 > 109 113 O 0.16666666666667 0.33333333333333 0.46854020142459 15.999 > 113 114 O 0.66666666666667 0.33333333333333 0.46854020142459 15.999 > 113 115 O 0.16666666666667 0.83333333333333 0.46854020142459 15.999 > 113 116 O 0.66666666666667 0.83333333333333 0.46854020142459 15.999 > 113 117 O 0.33333333333333 0.16666666666667 0.96854020142459 15.999 > 117 118 O 0.83333333333333 0.16666666666667 0.96854020142459 15.999 > 117 119 O 0.33333333333333 0.66666666666667 0.96854020142459 15.999 > 117 120 O 0.83333333333333 0.66666666666667 0.96854020142459 15.999 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 4.4289081 -0.0000000 0.0000000 0.0000000 4.4289081 0.0000000 0.0000000 0.0000000 4.5639437 -------------------------- Born effective charges -------------------------- 1 Y 3.8869274 -0.0000000 0.0000000 0.0000000 3.8869274 0.0000000 -0.0000000 0.0000000 3.4809586 2 Y 3.8869274 -0.0000000 0.0000000 0.0000000 3.8869274 0.0000000 -0.0000000 0.0000000 3.4809586 3 Y 3.9429310 -0.0805436 0.0000000 0.0805436 3.9429310 0.0000000 -0.0000000 0.0000000 3.3875262 4 Y 3.9429310 -0.0805436 0.0000000 0.0805436 3.9429310 0.0000000 -0.0000000 0.0000000 3.3875262 5 Y 3.9429310 0.0805436 0.0000000 -0.0805436 3.9429310 0.0000000 -0.0000000 0.0000000 3.3875262 6 Y 3.9429310 0.0805436 0.0000000 -0.0805436 3.9429310 0.0000000 -0.0000000 0.0000000 3.3875262 7 In 2.8719508 -0.0031026 -0.0969801 -0.0031026 2.8683682 -0.1679744 -0.0061046 -0.0105736 3.4101579 8 In 2.8665769 -0.0000000 -0.1939601 0.0000000 2.8737421 0.0000000 -0.0122093 -0.0000000 3.4101579 9 In 2.8719508 0.0031026 0.0969801 0.0031026 2.8683682 -0.1679744 0.0061046 -0.0105736 3.4101579 10 In 2.8719508 0.0031026 -0.0969801 0.0031026 2.8683682 0.1679744 -0.0061046 0.0105736 3.4101579 11 In 2.8665769 -0.0000000 0.1939601 0.0000000 2.8737421 0.0000000 0.0122093 0.0000000 3.4101579 12 In 2.8719508 -0.0031026 0.0969801 -0.0031026 2.8683682 0.1679744 0.0061046 0.0105736 3.4101579 13 O -2.3423157 -0.0195182 -0.1215873 -0.0195182 -2.3648534 -0.2105954 -0.0833014 -0.1442823 -2.3502445 14 O -2.3761223 0.0000000 -0.2431746 0.0000000 -2.3310469 0.0000000 -0.1666028 -0.0000000 -2.3502445 15 O -2.3423157 0.0195182 0.1215873 0.0195182 -2.3648534 -0.2105954 0.0833014 -0.1442823 -2.3502445 16 O -2.3423157 0.0195182 -0.1215873 0.0195182 -2.3648534 0.2105954 -0.0833014 0.1442823 -2.3502445 17 O -2.3761223 0.0000000 0.2431746 0.0000000 -2.3310469 0.0000000 0.1666028 0.0000000 -2.3502445 18 O -2.3423157 -0.0195182 0.1215873 -0.0195182 -2.3648534 0.2105954 0.0833014 0.1442823 -2.3502445 19 O -2.2541324 0.0368102 0.1041310 0.0368102 -2.2116277 0.1803602 0.0662321 0.1147174 -2.4612114 20 O -2.1903753 0.0000000 0.2082621 0.0000000 -2.2753848 0.0000000 0.1324643 0.0000000 -2.4612114 21 O -2.2541324 -0.0368102 -0.1041310 -0.0368102 -2.2116277 0.1803602 -0.0662321 0.1147174 -2.4612114 22 O -2.2541324 -0.0368102 0.1041310 -0.0368102 -2.2116277 -0.1803602 0.0662321 -0.1147174 -2.4612114 23 O -2.1903753 0.0000000 -0.2082621 0.0000000 -2.2753848 0.0000000 -0.1324643 -0.0000000 -2.4612114 24 O -2.2541324 0.0368102 -0.1041310 0.0368102 -2.2116277 -0.1803602 -0.0662321 -0.1147174 -2.4612114 25 O -2.2049325 0.0000000 0.0000000 0.0000000 -2.2049325 0.0000000 -0.0000000 0.0000000 -2.0814863 26 O -2.2049325 0.0000000 0.0000000 0.0000000 -2.2049325 0.0000000 -0.0000000 0.0000000 -2.0814863 27 O -2.2094707 0.0085368 0.0000000 -0.0085368 -2.2094707 0.0000000 -0.0000000 0.0000000 -1.9853154 28 O -2.2094707 0.0085368 0.0000000 -0.0085368 -2.2094707 0.0000000 -0.0000000 0.0000000 -1.9853154 29 O -2.2094707 -0.0085368 0.0000000 0.0085368 -2.2094707 0.0000000 -0.0000000 0.0000000 -1.9853154 30 O -2.2094707 -0.0085368 0.0000000 0.0085368 -2.2094707 0.0000000 -0.0000000 0.0000000 -1.9853154 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 105, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000002 (xxx) 0.00000002 (xxx) 0.00000002 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000005 (xy) -0.00000005 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:33:48]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:33:48]------------------------- Compiled with OpenMP support (max 48 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: P6_3cm (185) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 6.271540481497162 0.000000000000000 0.000000000000000 b -3.135770240748581 5.431313377839032 0.000000000000000 c 0.000000000000000 0.000000000000000 12.230648210000000 Atomic positions (fractional): 1 Y 0.00000000000000 0.00000000000000 0.72883311407592 88.906 2 Y 0.00000000000000 0.00000000000000 0.22883311407592 88.906 3 Y 0.33333333333333 0.66666666666667 0.76459201779368 88.906 4 Y 0.66666666666667 0.33333333333333 0.26459201779368 88.906 5 Y 0.33333333333333 0.66666666666667 0.26459201779368 88.906 6 Y 0.66666666666667 0.33333333333333 0.76459201779368 88.906 7 In 0.33345346709015 0.33345346709015 0.99900381715647 114.818 8 In 0.33345346709015 0.00000000000000 0.49900381715647 114.818 9 In 0.00000000000000 0.33345346709015 0.49900381715647 114.818 10 In 0.00000000000000 0.66654653290985 0.99900381715647 114.818 11 In 0.66654653290985 0.00000000000000 0.99900381715647 114.818 12 In 0.66654653290985 0.66654653290985 0.49900381715647 114.818 13 O 0.30546511299797 0.30546511299797 0.82688888944130 15.999 14 O 0.30546511299797 0.00000000000000 0.32688888944130 15.999 15 O 0.00000000000000 0.30546511299797 0.32688888944130 15.999 16 O 0.00000000000000 0.69453488700203 0.82688888944130 15.999 17 O 0.69453488700203 0.00000000000000 0.82688888944130 15.999 18 O 0.69453488700203 0.69453488700203 0.32688888944130 15.999 19 O 0.63711970127667 0.63711970127667 0.66913326987108 15.999 20 O 0.63711970127667 0.00000000000000 0.16913326987108 15.999 21 O 0.00000000000000 0.63711970127667 0.16913326987108 15.999 22 O 0.00000000000000 0.36288029872333 0.66913326987108 15.999 23 O 0.36288029872333 0.00000000000000 0.66913326987108 15.999 24 O 0.36288029872333 0.36288029872333 0.16913326987108 15.999 25 O 0.00000000000000 0.00000000000000 0.53262448808107 15.999 26 O 0.00000000000000 0.00000000000000 0.03262448808107 15.999 27 O 0.33333333333333 0.66666666666667 0.96854020142459 15.999 28 O 0.66666666666667 0.33333333333333 0.46854020142459 15.999 29 O 0.33333333333333 0.66666666666667 0.46854020142459 15.999 30 O 0.66666666666667 0.33333333333333 0.96854020142459 15.999 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.543080962994324 0.000000000000000 0.000000000000000 b -6.271540481497162 10.862626755678065 0.000000000000000 c 0.000000000000000 0.000000000000000 12.230648210000000 Atomic positions (fractional): 1 Y 0.00000000000000 0.00000000000000 0.72883311407592 88.906 > 1 2 Y 0.50000000000000 0.00000000000000 0.72883311407592 88.906 > 1 3 Y 0.00000000000000 0.50000000000000 0.72883311407592 88.906 > 1 4 Y 0.50000000000000 0.50000000000000 0.72883311407592 88.906 > 1 5 Y 0.00000000000000 0.00000000000000 0.22883311407592 88.906 > 5 6 Y 0.50000000000000 0.00000000000000 0.22883311407592 88.906 > 5 7 Y 0.00000000000000 0.50000000000000 0.22883311407592 88.906 > 5 8 Y 0.50000000000000 0.50000000000000 0.22883311407592 88.906 > 5 9 Y 0.16666666666667 0.33333333333333 0.76459201779368 88.906 > 9 10 Y 0.66666666666667 0.33333333333333 0.76459201779368 88.906 > 9 11 Y 0.16666666666667 0.83333333333333 0.76459201779368 88.906 > 9 12 Y 0.66666666666667 0.83333333333333 0.76459201779368 88.906 > 9 13 Y 0.33333333333333 0.16666666666667 0.26459201779368 88.906 > 13 14 Y 0.83333333333333 0.16666666666667 0.26459201779368 88.906 > 13 15 Y 0.33333333333333 0.66666666666667 0.26459201779368 88.906 > 13 16 Y 0.83333333333333 0.66666666666667 0.26459201779368 88.906 > 13 17 Y 0.16666666666667 0.33333333333333 0.26459201779368 88.906 > 17 18 Y 0.66666666666667 0.33333333333333 0.26459201779368 88.906 > 17 19 Y 0.16666666666667 0.83333333333333 0.26459201779368 88.906 > 17 20 Y 0.66666666666667 0.83333333333333 0.26459201779368 88.906 > 17 21 Y 0.33333333333333 0.16666666666667 0.76459201779368 88.906 > 21 22 Y 0.83333333333333 0.16666666666667 0.76459201779368 88.906 > 21 23 Y 0.33333333333333 0.66666666666667 0.76459201779368 88.906 > 21 24 Y 0.83333333333333 0.66666666666667 0.76459201779368 88.906 > 21 25 In 0.16672673354508 0.16672673354508 0.99900381715647 114.818 > 25 26 In 0.66672673354508 0.16672673354508 0.99900381715647 114.818 > 25 27 In 0.16672673354508 0.66672673354508 0.99900381715647 114.818 > 25 28 In 0.66672673354508 0.66672673354508 0.99900381715647 114.818 > 25 29 In 0.16672673354508 0.00000000000000 0.49900381715647 114.818 > 29 30 In 0.66672673354508 0.00000000000000 0.49900381715647 114.818 > 29 31 In 0.16672673354508 0.50000000000000 0.49900381715647 114.818 > 29 32 In 0.66672673354508 0.50000000000000 0.49900381715647 114.818 > 29 33 In 0.00000000000000 0.16672673354508 0.49900381715647 114.818 > 33 34 In 0.50000000000000 0.16672673354508 0.49900381715647 114.818 > 33 35 In 0.00000000000000 0.66672673354508 0.49900381715647 114.818 > 33 36 In 0.50000000000000 0.66672673354508 0.49900381715647 114.818 > 33 37 In 0.00000000000000 0.33327326645492 0.99900381715647 114.818 > 37 38 In 0.50000000000000 0.33327326645492 0.99900381715647 114.818 > 37 39 In 0.00000000000000 0.83327326645492 0.99900381715647 114.818 > 37 40 In 0.50000000000000 0.83327326645492 0.99900381715647 114.818 > 37 41 In 0.33327326645492 0.00000000000000 0.99900381715647 114.818 > 41 42 In 0.83327326645492 0.00000000000000 0.99900381715647 114.818 > 41 43 In 0.33327326645492 0.50000000000000 0.99900381715647 114.818 > 41 44 In 0.83327326645492 0.50000000000000 0.99900381715647 114.818 > 41 45 In 0.33327326645492 0.33327326645492 0.49900381715647 114.818 > 45 46 In 0.83327326645492 0.33327326645492 0.49900381715647 114.818 > 45 47 In 0.33327326645492 0.83327326645492 0.49900381715647 114.818 > 45 48 In 0.83327326645492 0.83327326645492 0.49900381715647 114.818 > 45 49 O 0.15273255649899 0.15273255649899 0.82688888944130 15.999 > 49 50 O 0.65273255649899 0.15273255649899 0.82688888944130 15.999 > 49 51 O 0.15273255649899 0.65273255649899 0.82688888944130 15.999 > 49 52 O 0.65273255649899 0.65273255649899 0.82688888944130 15.999 > 49 53 O 0.15273255649899 0.00000000000000 0.32688888944130 15.999 > 53 54 O 0.65273255649899 0.00000000000000 0.32688888944130 15.999 > 53 55 O 0.15273255649899 0.50000000000000 0.32688888944130 15.999 > 53 56 O 0.65273255649899 0.50000000000000 0.32688888944130 15.999 > 53 57 O 0.00000000000000 0.15273255649899 0.32688888944130 15.999 > 57 58 O 0.50000000000000 0.15273255649899 0.32688888944130 15.999 > 57 59 O 0.00000000000000 0.65273255649899 0.32688888944130 15.999 > 57 60 O 0.50000000000000 0.65273255649899 0.32688888944130 15.999 > 57 61 O 0.00000000000000 0.34726744350101 0.82688888944130 15.999 > 61 62 O 0.50000000000000 0.34726744350101 0.82688888944130 15.999 > 61 63 O 0.00000000000000 0.84726744350101 0.82688888944130 15.999 > 61 64 O 0.50000000000000 0.84726744350101 0.82688888944130 15.999 > 61 65 O 0.34726744350101 0.00000000000000 0.82688888944130 15.999 > 65 66 O 0.84726744350101 0.00000000000000 0.82688888944130 15.999 > 65 67 O 0.34726744350101 0.50000000000000 0.82688888944130 15.999 > 65 68 O 0.84726744350101 0.50000000000000 0.82688888944130 15.999 > 65 69 O 0.34726744350101 0.34726744350101 0.32688888944130 15.999 > 69 70 O 0.84726744350101 0.34726744350101 0.32688888944130 15.999 > 69 71 O 0.34726744350101 0.84726744350101 0.32688888944130 15.999 > 69 72 O 0.84726744350101 0.84726744350101 0.32688888944130 15.999 > 69 73 O 0.31855985063833 0.31855985063833 0.66913326987108 15.999 > 73 74 O 0.81855985063833 0.31855985063833 0.66913326987108 15.999 > 73 75 O 0.31855985063833 0.81855985063833 0.66913326987108 15.999 > 73 76 O 0.81855985063833 0.81855985063833 0.66913326987108 15.999 > 73 77 O 0.31855985063833 0.00000000000000 0.16913326987108 15.999 > 77 78 O 0.81855985063833 0.00000000000000 0.16913326987108 15.999 > 77 79 O 0.31855985063833 0.50000000000000 0.16913326987108 15.999 > 77 80 O 0.81855985063833 0.50000000000000 0.16913326987108 15.999 > 77 81 O 0.00000000000000 0.31855985063833 0.16913326987108 15.999 > 81 82 O 0.50000000000000 0.31855985063833 0.16913326987108 15.999 > 81 83 O 0.00000000000000 0.81855985063833 0.16913326987108 15.999 > 81 84 O 0.50000000000000 0.81855985063833 0.16913326987108 15.999 > 81 85 O 0.00000000000000 0.18144014936166 0.66913326987108 15.999 > 85 86 O 0.50000000000000 0.18144014936166 0.66913326987108 15.999 > 85 87 O 0.00000000000000 0.68144014936166 0.66913326987108 15.999 > 85 88 O 0.50000000000000 0.68144014936166 0.66913326987108 15.999 > 85 89 O 0.18144014936166 0.00000000000000 0.66913326987108 15.999 > 89 90 O 0.68144014936166 0.00000000000000 0.66913326987108 15.999 > 89 91 O 0.18144014936166 0.50000000000000 0.66913326987108 15.999 > 89 92 O 0.68144014936166 0.50000000000000 0.66913326987108 15.999 > 89 93 O 0.18144014936166 0.18144014936166 0.16913326987108 15.999 > 93 94 O 0.68144014936166 0.18144014936166 0.16913326987108 15.999 > 93 95 O 0.18144014936166 0.68144014936166 0.16913326987108 15.999 > 93 96 O 0.68144014936166 0.68144014936166 0.16913326987108 15.999 > 93 97 O 0.00000000000000 0.00000000000000 0.53262448808107 15.999 > 97 98 O 0.50000000000000 0.00000000000000 0.53262448808107 15.999 > 97 99 O 0.00000000000000 0.50000000000000 0.53262448808107 15.999 > 97 100 O 0.50000000000000 0.50000000000000 0.53262448808107 15.999 > 97 101 O 0.00000000000000 0.00000000000000 0.03262448808107 15.999 > 101 102 O 0.50000000000000 0.00000000000000 0.03262448808107 15.999 > 101 103 O 0.00000000000000 0.50000000000000 0.03262448808107 15.999 > 101 104 O 0.50000000000000 0.50000000000000 0.03262448808107 15.999 > 101 105 O 0.16666666666667 0.33333333333333 0.96854020142459 15.999 > 105 106 O 0.66666666666667 0.33333333333333 0.96854020142459 15.999 > 105 107 O 0.16666666666667 0.83333333333333 0.96854020142459 15.999 > 105 108 O 0.66666666666667 0.83333333333333 0.96854020142459 15.999 > 105 109 O 0.33333333333333 0.16666666666667 0.46854020142459 15.999 > 109 110 O 0.83333333333333 0.16666666666667 0.46854020142459 15.999 > 109 111 O 0.33333333333333 0.66666666666667 0.46854020142459 15.999 > 109 112 O 0.83333333333333 0.66666666666667 0.46854020142459 15.999 > 109 113 O 0.16666666666667 0.33333333333333 0.46854020142459 15.999 > 113 114 O 0.66666666666667 0.33333333333333 0.46854020142459 15.999 > 113 115 O 0.16666666666667 0.83333333333333 0.46854020142459 15.999 > 113 116 O 0.66666666666667 0.83333333333333 0.46854020142459 15.999 > 113 117 O 0.33333333333333 0.16666666666667 0.96854020142459 15.999 > 117 118 O 0.83333333333333 0.16666666666667 0.96854020142459 15.999 > 117 119 O 0.33333333333333 0.66666666666667 0.96854020142459 15.999 > 117 120 O 0.83333333333333 0.66666666666667 0.96854020142459 15.999 > 117 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 4.4289081 -0.0000000 0.0000000 0.0000000 4.4289081 0.0000000 0.0000000 0.0000000 4.5639437 -------------------------- Born effective charges -------------------------- 1 Y 3.8869274 -0.0000000 0.0000000 0.0000000 3.8869274 0.0000000 -0.0000000 0.0000000 3.4809586 2 Y 3.8869274 -0.0000000 0.0000000 0.0000000 3.8869274 0.0000000 -0.0000000 0.0000000 3.4809586 3 Y 3.9429310 -0.0805436 0.0000000 0.0805436 3.9429310 0.0000000 -0.0000000 0.0000000 3.3875262 4 Y 3.9429310 -0.0805436 0.0000000 0.0805436 3.9429310 0.0000000 -0.0000000 0.0000000 3.3875262 5 Y 3.9429310 0.0805436 0.0000000 -0.0805436 3.9429310 0.0000000 -0.0000000 0.0000000 3.3875262 6 Y 3.9429310 0.0805436 0.0000000 -0.0805436 3.9429310 0.0000000 -0.0000000 0.0000000 3.3875262 7 In 2.8719508 -0.0031026 -0.0969801 -0.0031026 2.8683682 -0.1679744 -0.0061046 -0.0105736 3.4101579 8 In 2.8665769 -0.0000000 -0.1939601 0.0000000 2.8737421 0.0000000 -0.0122093 -0.0000000 3.4101579 9 In 2.8719508 0.0031026 0.0969801 0.0031026 2.8683682 -0.1679744 0.0061046 -0.0105736 3.4101579 10 In 2.8719508 0.0031026 -0.0969801 0.0031026 2.8683682 0.1679744 -0.0061046 0.0105736 3.4101579 11 In 2.8665769 -0.0000000 0.1939601 0.0000000 2.8737421 0.0000000 0.0122093 0.0000000 3.4101579 12 In 2.8719508 -0.0031026 0.0969801 -0.0031026 2.8683682 0.1679744 0.0061046 0.0105736 3.4101579 13 O -2.3423157 -0.0195182 -0.1215873 -0.0195182 -2.3648534 -0.2105954 -0.0833014 -0.1442823 -2.3502445 14 O -2.3761223 0.0000000 -0.2431746 0.0000000 -2.3310469 0.0000000 -0.1666028 -0.0000000 -2.3502445 15 O -2.3423157 0.0195182 0.1215873 0.0195182 -2.3648534 -0.2105954 0.0833014 -0.1442823 -2.3502445 16 O -2.3423157 0.0195182 -0.1215873 0.0195182 -2.3648534 0.2105954 -0.0833014 0.1442823 -2.3502445 17 O -2.3761223 0.0000000 0.2431746 0.0000000 -2.3310469 0.0000000 0.1666028 0.0000000 -2.3502445 18 O -2.3423157 -0.0195182 0.1215873 -0.0195182 -2.3648534 0.2105954 0.0833014 0.1442823 -2.3502445 19 O -2.2541324 0.0368102 0.1041310 0.0368102 -2.2116277 0.1803602 0.0662321 0.1147174 -2.4612114 20 O -2.1903753 0.0000000 0.2082621 0.0000000 -2.2753848 0.0000000 0.1324643 0.0000000 -2.4612114 21 O -2.2541324 -0.0368102 -0.1041310 -0.0368102 -2.2116277 0.1803602 -0.0662321 0.1147174 -2.4612114 22 O -2.2541324 -0.0368102 0.1041310 -0.0368102 -2.2116277 -0.1803602 0.0662321 -0.1147174 -2.4612114 23 O -2.1903753 0.0000000 -0.2082621 0.0000000 -2.2753848 0.0000000 -0.1324643 -0.0000000 -2.4612114 24 O -2.2541324 0.0368102 -0.1041310 0.0368102 -2.2116277 -0.1803602 -0.0662321 -0.1147174 -2.4612114 25 O -2.2049325 0.0000000 0.0000000 0.0000000 -2.2049325 0.0000000 -0.0000000 0.0000000 -2.0814863 26 O -2.2049325 0.0000000 0.0000000 0.0000000 -2.2049325 0.0000000 -0.0000000 0.0000000 -2.0814863 27 O -2.2094707 0.0085368 0.0000000 -0.0085368 -2.2094707 0.0000000 -0.0000000 0.0000000 -1.9853154 28 O -2.2094707 0.0085368 0.0000000 -0.0085368 -2.2094707 0.0000000 -0.0000000 0.0000000 -1.9853154 29 O -2.2094707 -0.0085368 0.0000000 0.0085368 -2.2094707 0.0000000 -0.0000000 0.0000000 -1.9853154 30 O -2.2094707 -0.0085368 0.0000000 0.0085368 -2.2094707 0.0000000 -0.0000000 0.0000000 -1.9853154 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (xxx) 0.00000002 (xxx) 0.00000002 (xxx) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 9 9 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.56, Number of G-points: 313, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/36) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.175 ( 0.000 0.000 0.000) 0.000 2.175 ( 0.000 0.000 0.000) 0.000 2.558 ( 0.000 0.000 -0.000) 0.000 2.558 ( -0.000 0.000 0.000) 0.000 3.194 ( 0.000 -0.000 -0.000) 0.000 3.194 ( 0.000 -0.000 -0.000) 0.000 3.640 ( 0.000 0.000 -0.000) 0.000 3.918 ( 0.000 0.000 -0.000) 0.000 4.129 ( -0.000 0.000 -0.000) 0.000 4.129 ( 0.000 0.000 0.000) 0.000 4.157 ( 0.000 0.000 -0.000) 0.000 4.157 ( 0.000 0.000 -0.000) 0.000 4.187 ( 0.000 0.000 0.000) 0.000 4.387 ( 0.000 0.000 0.000) 0.000 4.387 ( -0.000 -0.000 0.000) 0.000 4.428 ( 0.000 0.000 0.000) 0.000 4.428 ( 0.000 0.000 0.000) 0.000 4.656 ( -0.000 0.000 -0.000) 0.000 4.744 ( 0.000 0.000 0.000) 0.000 5.553 ( 0.000 0.000 0.000) 0.000 5.615 ( 0.000 -0.000 -0.000) 0.000 6.081 ( 0.000 -0.000 -0.000) 0.000 6.232 ( 0.000 0.000 0.000) 0.000 6.232 ( 0.000 0.000 0.000) 0.000 6.334 ( 0.000 0.000 0.000) 0.000 6.334 ( 0.000 -0.000 -0.000) 0.000 6.428 ( 0.000 0.000 0.000) 0.000 6.511 ( 0.000 0.000 0.000) 0.000 6.589 ( 0.000 -0.000 -0.000) 0.000 6.824 ( -0.000 -0.000 0.000) 0.000 6.824 ( 0.000 0.000 -0.000) 0.000 6.967 ( 0.000 -0.000 0.000) 0.000 6.967 ( 0.000 0.000 -0.000) 0.000 6.978 ( -0.000 -0.000 0.000) 0.000 7.465 ( -0.000 -0.000 0.000) 0.000 7.965 ( 0.000 -0.000 0.000) 0.000 8.354 ( 0.000 -0.000 -0.000) 0.000 8.354 ( 0.000 0.000 -0.000) 0.000 8.373 ( 0.000 -0.000 0.000) 0.000 8.390 ( 0.000 0.000 0.000) 0.000 8.390 ( 0.000 0.000 0.000) 0.000 9.304 ( 0.000 -0.000 -0.000) 0.000 9.314 ( -0.000 -0.000 -0.000) 0.000 9.314 ( -0.000 0.000 -0.000) 0.000 9.431 ( 0.000 -0.000 -0.000) 0.000 9.541 ( 0.000 -0.000 0.000) 0.000 9.541 ( 0.000 0.000 -0.000) 0.000 9.628 ( 0.000 0.000 0.000) 0.000 10.485 ( -0.000 -0.000 0.000) 0.000 10.485 ( -0.000 -0.000 0.000) 0.000 10.623 ( 0.000 0.000 -0.000) 0.000 10.625 ( 0.000 -0.000 -0.000) 0.000 10.625 ( 0.000 0.000 0.000) 0.000 11.000 ( 0.000 0.000 0.000) 0.000 11.000 ( 0.000 -0.000 0.000) 0.000 11.029 ( 0.000 -0.000 -0.000) 0.000 11.029 ( -0.000 0.000 0.000) 0.000 11.089 ( 0.000 -0.000 -0.000) 0.000 12.031 ( -0.000 0.000 0.000) 0.000 12.442 ( -0.000 0.000 0.000) 0.000 12.442 ( 0.000 0.000 -0.000) 0.000 12.520 ( -0.000 0.000 0.000) 0.000 12.520 ( 0.000 0.000 -0.000) 0.000 13.003 ( 0.000 0.000 0.000) 0.000 13.963 ( 0.000 0.000 0.000) 0.000 14.004 ( 0.000 -0.000 0.000) 0.000 14.093 ( 0.000 -0.000 0.000) 0.000 14.296 ( 0.000 0.000 0.000) 0.000 14.296 ( 0.000 -0.000 0.000) 0.000 14.404 ( -0.000 0.000 -0.000) 0.000 14.404 ( -0.000 0.000 0.000) 0.000 15.328 ( -0.000 0.000 0.000) 0.000 15.328 ( 0.000 0.000 0.000) 0.000 15.383 ( -0.000 0.000 0.000) 0.000 15.383 ( 0.000 0.000 0.000) 0.000 16.141 ( 0.000 0.000 -0.000) 0.000 16.227 ( 0.000 0.000 -0.000) 0.000 16.227 ( -0.000 0.000 -0.000) 0.000 16.279 ( 0.000 0.000 -0.000) 0.000 16.279 ( 0.000 0.000 0.000) 0.000 17.408 ( 0.000 0.000 0.000) 0.000 17.408 ( 0.000 0.000 0.000) 0.000 17.439 ( 0.000 -0.000 -0.000) 0.000 17.439 ( 0.000 -0.000 -0.000) 0.000 17.639 ( 0.000 0.000 -0.000) 0.000 18.043 ( 0.000 -0.000 -0.000) 0.000 18.665 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( 26.424 15.256 0.000) 30.512 0.676 ( 28.466 16.435 0.000) 32.870 1.236 ( 51.431 29.694 0.000) 59.387 2.237 ( 4.984 2.877 0.000) 5.755 2.369 ( 15.189 8.769 0.000) 17.538 2.647 ( 7.485 4.322 0.000) 8.643 2.688 ( 9.917 5.726 0.000) 11.451 3.244 ( 4.248 2.453 0.000) 4.905 3.378 ( 14.844 8.570 0.000) 17.140 3.643 ( 0.021 0.012 0.000) 0.024 3.883 ( -4.732 -2.732 0.000) 5.464 3.962 ( -11.087 -6.401 0.000) 12.802 4.007 ( -10.997 -6.349 0.000) 12.699 4.019 ( -8.581 -4.954 0.000) 9.908 4.076 ( -4.578 -2.643 0.000) 5.286 4.106 ( -7.045 -4.067 0.000) 8.135 4.275 ( -9.689 -5.594 0.000) 11.188 4.334 ( -3.713 -2.143 0.000) 4.287 4.432 ( -0.108 -0.062 0.000) 0.125 4.528 ( 7.983 4.609 0.000) 9.218 4.762 ( 8.831 5.099 0.000) 10.197 4.903 ( 9.691 5.595 0.000) 11.190 5.584 ( 2.652 1.531 0.000) 3.062 5.632 ( -1.032 -0.596 0.000) 1.191 5.871 ( -17.433 -10.065 0.000) 20.130 5.911 ( -16.158 -9.329 0.000) 18.658 6.098 ( 0.732 0.422 0.000) 0.845 6.282 ( -19.426 -11.216 0.000) 22.432 6.283 ( -15.315 -8.842 0.000) 17.684 6.447 ( -0.728 -0.420 0.000) 0.840 6.521 ( 2.544 1.469 0.000) 2.937 6.588 ( 0.095 0.055 0.000) 0.110 6.719 ( 4.376 2.526 0.000) 5.053 6.744 ( 12.132 7.005 0.000) 14.009 7.024 ( 4.002 2.310 0.000) 4.621 7.220 ( 8.598 4.964 0.000) 9.928 7.352 ( 12.056 6.960 0.000) 13.921 7.538 ( 10.889 6.287 0.000) 12.573 7.951 ( -1.068 -0.617 0.000) 1.233 8.191 ( -10.382 -5.994 0.000) 11.988 8.335 ( -4.210 -2.431 0.000) 4.862 8.382 ( 2.441 1.409 0.000) 2.819 8.413 ( 1.787 1.032 0.000) 2.064 9.227 ( -5.283 -3.050 0.000) 6.100 9.297 ( -2.001 -1.155 0.000) 2.310 9.311 ( -0.278 -0.160 0.000) 0.320 9.453 ( -0.099 -0.057 0.000) 0.115 9.507 ( -2.246 -1.297 0.000) 2.594 9.537 ( -0.495 -0.286 0.000) 0.572 9.609 ( -1.477 -0.853 0.000) 1.706 10.364 ( -5.842 -3.373 0.000) 6.746 10.433 ( -4.067 -2.348 0.000) 4.696 10.440 ( -3.820 -2.205 0.000) 4.410 10.586 ( -3.278 -1.892 0.000) 3.785 10.610 ( -1.072 -0.619 0.000) 1.238 10.785 ( -3.375 -1.949 0.000) 3.897 10.927 ( -5.663 -3.270 0.000) 6.540 10.990 ( -0.956 -0.552 0.000) 1.103 11.031 ( -0.008 -0.005 0.000) 0.010 11.091 ( -0.052 -0.030 0.000) 0.060 12.101 ( 4.664 2.693 0.000) 5.385 12.210 ( -8.283 -4.782 0.000) 9.565 12.441 ( -0.698 -0.403 0.000) 0.806 12.479 ( 7.514 4.338 0.000) 8.677 12.557 ( -6.712 -3.875 0.000) 7.750 12.776 ( 16.311 9.417 0.000) 18.834 13.267 ( 15.904 9.182 0.000) 18.364 13.730 ( -16.379 -9.456 0.000) 18.913 14.001 ( -5.874 -3.392 0.000) 6.783 14.032 ( 5.552 3.206 0.000) 6.411 14.357 ( 3.613 2.086 0.000) 4.172 14.428 ( 1.909 1.102 0.000) 2.204 14.580 ( 7.814 4.512 0.000) 9.023 15.214 ( -4.220 -2.436 0.000) 4.873 15.228 ( -7.354 -4.246 0.000) 8.491 15.319 ( -1.044 -0.603 0.000) 1.205 15.367 ( -1.713 -0.989 0.000) 1.978 16.121 ( -1.900 -1.097 0.000) 2.194 16.191 ( -1.499 -0.865 0.000) 1.731 16.224 ( -0.389 -0.224 0.000) 0.449 16.312 ( 2.045 1.181 0.000) 2.361 16.320 ( 4.360 2.517 0.000) 5.035 17.265 ( -10.647 -6.147 0.000) 12.294 17.398 ( -0.504 -0.291 0.000) 0.582 17.419 ( 0.998 0.576 0.000) 1.153 17.460 ( 1.545 0.892 0.000) 1.784 17.471 ( 2.501 1.444 0.000) 2.887 17.755 ( 5.769 3.331 0.000) 6.662 18.098 ( 3.613 2.086 0.000) 4.172 18.598 ( -5.490 -3.170 0.000) 6.339 ======================= Grid point 2 (3/36) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.242 ( 25.189 14.543 0.000) 29.086 1.331 ( 26.817 15.483 0.000) 30.965 2.359 ( 21.248 12.268 0.000) 24.535 2.447 ( 34.329 19.820 0.000) 39.640 2.806 ( 19.627 11.332 0.000) 22.663 2.897 ( 12.902 7.449 0.000) 14.898 2.960 ( 12.173 7.028 0.000) 14.056 3.393 ( 8.211 4.741 0.000) 9.481 3.581 ( -8.609 -4.970 0.000) 9.941 3.594 ( -17.627 -10.177 0.000) 20.353 3.664 ( -12.120 -6.997 0.000) 13.995 3.748 ( -10.372 -5.989 0.000) 11.977 3.784 ( -6.914 -3.992 0.000) 7.983 3.831 ( 12.749 7.360 0.000) 14.721 3.897 ( -3.016 -1.741 0.000) 3.483 4.031 ( -0.844 -0.487 0.000) 0.974 4.053 ( -7.398 -4.271 0.000) 8.542 4.237 ( -3.958 -2.285 0.000) 4.570 4.422 ( -0.641 -0.370 0.000) 0.740 4.693 ( 5.118 2.955 0.000) 5.910 5.078 ( 17.927 10.350 0.000) 20.700 5.087 ( 2.848 1.644 0.000) 3.289 5.318 ( -19.411 -11.207 0.000) 22.414 5.507 ( -18.193 -10.504 0.000) 21.007 5.672 ( -3.243 -1.872 0.000) 3.744 5.675 ( 4.116 2.377 0.000) 4.753 5.729 ( -23.036 -13.300 0.000) 26.600 5.998 ( -7.489 -4.324 0.000) 8.648 6.106 ( 0.347 0.200 0.000) 0.401 6.435 ( -1.439 -0.831 0.000) 1.662 6.529 ( -2.316 -1.337 0.000) 2.674 6.593 ( 0.503 0.290 0.000) 0.581 6.811 ( 1.974 1.140 0.000) 2.279 7.073 ( 13.585 7.843 0.000) 15.687 7.148 ( 5.468 3.157 0.000) 6.314 7.300 ( -1.670 -0.964 0.000) 1.928 7.506 ( 7.355 4.247 0.000) 8.493 7.920 ( -1.563 -0.902 0.000) 1.805 7.949 ( -9.040 -5.220 0.000) 10.439 7.959 ( 19.105 11.030 0.000) 22.061 8.202 ( -6.465 -3.733 0.000) 7.465 8.472 ( 3.089 1.783 0.000) 3.566 8.475 ( 5.498 3.174 0.000) 6.349 9.112 ( -4.172 -2.409 0.000) 4.817 9.190 ( -6.130 -3.539 0.000) 7.078 9.262 ( -4.770 -2.754 0.000) 5.507 9.384 ( -4.929 -2.845 0.000) 5.691 9.460 ( -2.542 -1.468 0.000) 2.936 9.500 ( -2.918 -1.685 0.000) 3.369 9.577 ( -0.974 -0.562 0.000) 1.124 10.201 ( -6.984 -4.032 0.000) 8.064 10.313 ( -6.413 -3.703 0.000) 7.405 10.317 ( -5.148 -2.972 0.000) 5.944 10.475 ( -5.690 -3.285 0.000) 6.571 10.577 ( -2.114 -1.220 0.000) 2.441 10.686 ( -4.789 -2.765 0.000) 5.530 10.764 ( -7.161 -4.135 0.000) 8.269 10.955 ( -1.809 -1.044 0.000) 2.089 11.027 ( -0.274 -0.158 0.000) 0.316 11.075 ( -1.399 -0.808 0.000) 1.615 12.065 ( -3.389 -1.957 0.000) 3.913 12.224 ( 5.765 3.328 0.000) 6.657 12.401 ( -5.436 -3.139 0.000) 6.277 12.420 ( -1.512 -0.873 0.000) 1.746 12.747 ( 12.705 7.335 0.000) 14.671 13.167 ( 10.261 5.924 0.000) 11.848 13.402 ( -5.026 -2.902 0.000) 5.803 13.605 ( 11.301 6.525 0.000) 13.050 13.870 ( -4.470 -2.581 0.000) 5.161 14.206 ( 8.547 4.935 0.000) 9.869 14.432 ( 2.562 1.479 0.000) 2.958 14.488 ( 3.077 1.776 0.000) 3.553 14.624 ( -4.911 -2.836 0.000) 5.671 15.061 ( -5.294 -3.056 0.000) 6.113 15.093 ( -5.586 -3.225 0.000) 6.450 15.286 ( -1.335 -0.771 0.000) 1.542 15.298 ( -4.028 -2.326 0.000) 4.651 16.044 ( -4.575 -2.641 0.000) 5.282 16.160 ( -1.238 -0.715 0.000) 1.430 16.241 ( 2.076 1.198 0.000) 2.397 16.361 ( 2.017 1.164 0.000) 2.329 16.485 ( 9.334 5.389 0.000) 10.778 17.007 ( -10.635 -6.140 0.000) 12.280 17.389 ( -0.382 -0.220 0.000) 0.441 17.455 ( 1.939 1.119 0.000) 2.239 17.506 ( 2.333 1.347 0.000) 2.694 17.548 ( 3.839 2.217 0.000) 4.433 17.856 ( 2.629 1.518 0.000) 3.035 18.161 ( 1.042 0.602 0.000) 1.204 18.422 ( -8.962 -5.174 0.000) 10.349 ======================= Grid point 3 (4/36) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.814 ( 23.188 13.388 0.000) 26.775 1.933 ( 23.842 13.765 0.000) 27.531 2.588 ( 9.064 5.233 0.000) 10.467 3.082 ( -8.566 -4.945 0.000) 9.891 3.102 ( 0.383 0.221 0.000) 0.442 3.262 ( -2.977 -1.719 0.000) 3.437 3.283 ( 0.484 0.279 0.000) 0.558 3.334 ( -1.358 -0.784 0.000) 1.568 3.370 ( 1.210 0.698 0.000) 1.397 3.414 ( 16.056 9.270 0.000) 18.540 3.531 ( 3.670 2.119 0.000) 4.238 3.626 ( 10.575 6.105 0.000) 12.211 3.644 ( 3.489 2.015 0.000) 4.029 3.740 ( 0.706 0.407 0.000) 0.815 3.886 ( -3.803 -2.196 0.000) 4.392 3.967 ( -4.746 -2.740 0.000) 5.481 4.175 ( -1.125 -0.650 0.000) 1.299 4.387 ( 16.571 9.567 0.000) 19.135 4.410 ( -0.117 -0.067 0.000) 0.135 4.698 ( -5.124 -2.958 0.000) 5.916 4.846 ( -15.835 -9.143 0.000) 18.285 5.021 ( -21.457 -12.388 0.000) 24.776 5.121 ( 3.703 2.138 0.000) 4.276 5.222 ( -17.459 -10.080 0.000) 20.160 5.609 ( 24.350 14.059 0.000) 28.117 5.678 ( -7.142 -4.124 0.000) 8.247 5.814 ( -0.295 -0.170 0.000) 0.341 5.825 ( 7.240 4.180 0.000) 8.361 6.159 ( 3.134 1.809 0.000) 3.618 6.365 ( -4.191 -2.420 0.000) 4.839 6.377 ( -11.012 -6.358 0.000) 12.716 6.615 ( 1.163 0.671 0.000) 1.342 6.809 ( -1.861 -1.074 0.000) 2.149 7.141 ( -10.326 -5.962 0.000) 11.923 7.249 ( 3.182 1.837 0.000) 3.675 7.368 ( 9.738 5.622 0.000) 11.245 7.779 ( -5.382 -3.107 0.000) 6.214 7.785 ( 15.731 9.083 0.000) 18.165 7.874 ( -2.407 -1.390 0.000) 2.779 8.059 ( -4.908 -2.834 0.000) 5.667 8.357 ( 13.650 7.881 0.000) 15.762 8.551 ( 3.298 1.904 0.000) 3.809 8.640 ( 8.178 4.722 0.000) 9.443 9.007 ( -5.162 -2.980 0.000) 5.961 9.066 ( -11.568 -6.679 0.000) 13.358 9.083 ( -1.706 -0.985 0.000) 1.970 9.251 ( -5.924 -3.420 0.000) 6.841 9.376 ( -4.215 -2.434 0.000) 4.867 9.416 ( -3.831 -2.212 0.000) 4.424 9.536 ( -3.190 -1.841 0.000) 3.683 10.078 ( -2.758 -1.593 0.000) 3.185 10.172 ( -4.798 -2.770 0.000) 5.540 10.213 ( -3.327 -1.921 0.000) 3.842 10.339 ( -5.465 -3.155 0.000) 6.311 10.475 ( -6.283 -3.627 0.000) 7.254 10.565 ( -5.217 -3.012 0.000) 6.024 10.648 ( -2.343 -1.353 0.000) 2.706 10.919 ( -0.923 -0.533 0.000) 1.066 11.020 ( -0.298 -0.172 0.000) 0.344 11.028 ( -2.355 -1.360 0.000) 2.719 12.041 ( 0.781 0.451 0.000) 0.902 12.286 ( -3.918 -2.262 0.000) 4.524 12.364 ( 5.775 3.334 0.000) 6.668 12.405 ( 0.017 0.010 0.000) 0.019 12.905 ( -3.781 -2.183 0.000) 4.366 13.152 ( 4.142 2.391 0.000) 4.783 13.652 ( 12.029 6.945 0.000) 13.890 13.785 ( 4.472 2.582 0.000) 5.164 13.830 ( 2.489 1.437 0.000) 2.874 14.376 ( 4.612 2.663 0.000) 5.326 14.401 ( -9.772 -5.642 0.000) 11.283 14.495 ( 0.820 0.473 0.000) 0.947 14.570 ( 3.296 1.903 0.000) 3.805 14.963 ( -3.866 -2.232 0.000) 4.465 14.981 ( -3.121 -1.802 0.000) 3.604 15.190 ( -4.673 -2.698 0.000) 5.395 15.285 ( 1.980 1.143 0.000) 2.286 15.905 ( -7.135 -4.119 0.000) 8.238 16.130 ( -1.237 -0.714 0.000) 1.428 16.307 ( 2.962 1.710 0.000) 3.420 16.406 ( 1.703 0.983 0.000) 1.967 16.743 ( 12.020 6.940 0.000) 13.879 16.785 ( -7.727 -4.461 0.000) 8.922 17.362 ( -2.436 -1.406 0.000) 2.812 17.503 ( 1.896 1.094 0.000) 2.189 17.572 ( 3.260 1.882 0.000) 3.764 17.645 ( 4.259 2.459 0.000) 4.918 17.880 ( -0.497 -0.287 0.000) 0.574 18.136 ( -3.519 -2.032 0.000) 4.063 18.208 ( -7.763 -4.482 0.000) 8.964 ======================= Grid point 4 (5/36) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.336 ( 21.022 12.137 0.000) 24.274 2.425 ( 15.927 9.196 0.000) 18.391 2.761 ( 0.160 0.092 0.000) 0.185 2.810 ( -18.871 -10.895 0.000) 21.791 2.854 ( -0.802 -0.463 0.000) 0.926 3.028 ( -4.937 -2.850 0.000) 5.700 3.154 ( -8.052 -4.649 0.000) 9.297 3.197 ( -10.512 -6.069 0.000) 12.138 3.477 ( 7.712 4.453 0.000) 8.906 3.598 ( 3.080 1.778 0.000) 3.556 3.677 ( 1.328 0.767 0.000) 1.533 3.796 ( 6.317 3.647 0.000) 7.294 3.815 ( 9.259 5.346 0.000) 10.692 3.826 ( -6.078 -3.509 0.000) 7.019 4.012 ( 16.172 9.337 0.000) 18.674 4.170 ( 1.046 0.604 0.000) 1.208 4.187 ( -8.148 -4.705 0.000) 9.409 4.420 ( 0.203 0.117 0.000) 0.234 4.495 ( 23.018 13.290 0.000) 26.579 4.523 ( -19.514 -11.266 0.000) 22.533 4.566 ( -5.852 -3.379 0.000) 6.758 4.779 ( 5.386 3.110 0.000) 6.219 4.914 ( -7.542 -4.354 0.000) 8.709 5.212 ( -23.116 -13.346 0.000) 26.692 5.462 ( 18.807 10.858 0.000) 21.716 5.914 ( -5.522 -3.188 0.000) 6.377 5.981 ( 5.817 3.359 0.000) 6.717 6.049 ( -8.434 -4.869 0.000) 9.739 6.179 ( 14.152 8.170 0.000) 16.341 6.221 ( 1.240 0.716 0.000) 1.431 6.284 ( 5.349 3.088 0.000) 6.177 6.616 ( -3.577 -2.065 0.000) 4.130 6.748 ( -2.259 -1.304 0.000) 2.608 6.818 ( -14.114 -8.149 0.000) 16.297 7.305 ( 1.414 0.817 0.000) 1.633 7.533 ( 3.750 2.165 0.000) 4.330 7.697 ( -1.603 -0.926 0.000) 1.851 7.815 ( -1.878 -1.084 0.000) 2.168 7.989 ( -1.224 -0.707 0.000) 1.413 8.198 ( 18.018 10.403 0.000) 20.806 8.525 ( -3.610 -2.084 0.000) 4.168 8.611 ( 1.459 0.843 0.000) 1.685 8.784 ( -6.049 -3.492 0.000) 6.985 8.828 ( 4.304 2.485 0.000) 4.970 8.916 ( -1.919 -1.108 0.000) 2.216 9.080 ( 0.695 0.401 0.000) 0.803 9.133 ( -3.278 -1.892 0.000) 3.785 9.287 ( -2.594 -1.497 0.000) 2.995 9.342 ( -1.609 -0.929 0.000) 1.858 9.432 ( -4.346 -2.509 0.000) 5.019 10.071 ( 1.195 0.690 0.000) 1.380 10.102 ( -1.279 -0.739 0.000) 1.477 10.171 ( -0.021 -0.012 0.000) 0.025 10.225 ( -4.004 -2.312 0.000) 4.623 10.347 ( -3.408 -1.967 0.000) 3.935 10.463 ( -2.749 -1.587 0.000) 3.175 10.619 ( -0.506 -0.292 0.000) 0.584 10.919 ( 0.721 0.416 0.000) 0.832 10.974 ( -1.908 -1.102 0.000) 2.204 11.015 ( -0.086 -0.050 0.000) 0.099 12.072 ( 1.207 0.697 0.000) 1.394 12.216 ( -1.852 -1.069 0.000) 2.138 12.415 ( 0.531 0.307 0.000) 0.613 12.481 ( 3.467 2.002 0.000) 4.004 12.767 ( -4.513 -2.605 0.000) 5.211 13.265 ( 2.709 1.564 0.000) 3.128 13.828 ( 5.605 3.236 0.000) 6.472 13.845 ( 1.043 0.602 0.000) 1.205 13.955 ( 2.581 1.490 0.000) 2.980 14.192 ( -5.304 -3.062 0.000) 6.125 14.429 ( 0.614 0.355 0.000) 0.709 14.520 ( 0.667 0.385 0.000) 0.770 14.605 ( 0.060 0.035 0.000) 0.069 14.880 ( -2.463 -1.422 0.000) 2.844 14.952 ( -0.103 -0.060 0.000) 0.119 15.104 ( -2.139 -1.235 0.000) 2.470 15.389 ( 5.544 3.201 0.000) 6.402 15.726 ( -6.808 -3.931 0.000) 7.861 16.107 ( -0.553 -0.320 0.000) 0.639 16.359 ( 1.233 0.712 0.000) 1.424 16.439 ( 0.958 0.553 0.000) 1.107 16.655 ( -3.020 -1.743 0.000) 3.487 17.025 ( 11.142 6.433 0.000) 12.866 17.253 ( -6.955 -4.016 0.000) 8.031 17.536 ( 0.787 0.455 0.000) 0.909 17.648 ( 2.466 1.424 0.000) 2.848 17.740 ( 3.372 1.947 0.000) 3.894 17.843 ( -2.178 -1.257 0.000) 2.515 18.003 ( -4.565 -2.636 0.000) 5.272 18.113 ( -1.715 -0.990 0.000) 1.980 ======================= Grid point 10 (6/36) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.057 ( 13.815 23.928 0.000) 27.629 1.160 ( 15.802 27.370 0.000) 31.605 2.119 ( 28.783 49.853 0.000) 57.566 2.327 ( 3.432 5.944 0.000) 6.863 2.692 ( 11.799 20.436 0.000) 23.598 2.807 ( 6.527 11.306 0.000) 13.055 2.893 ( 7.185 12.445 0.000) 14.370 3.337 ( 3.807 6.594 0.000) 7.614 3.631 ( -1.303 -2.258 0.000) 2.607 3.679 ( 2.007 3.476 0.000) 4.013 3.730 ( 1.267 2.194 0.000) 2.534 3.759 ( -8.439 -14.616 0.000) 16.878 3.771 ( -6.921 -11.988 0.000) 13.843 3.849 ( -5.462 -9.461 0.000) 10.925 3.966 ( -5.263 -9.116 0.000) 10.526 4.038 ( -0.132 -0.229 0.000) 0.264 4.104 ( -5.579 -9.662 0.000) 11.157 4.289 ( -2.233 -3.867 0.000) 4.465 4.365 ( -1.518 -2.630 0.000) 3.036 4.684 ( 4.121 7.138 0.000) 8.242 4.971 ( 8.794 15.231 0.000) 17.587 5.058 ( 4.372 7.572 0.000) 8.743 5.485 ( -9.545 -16.533 0.000) 19.090 5.539 ( -11.518 -19.949 0.000) 23.035 5.647 ( 2.646 4.584 0.000) 5.293 5.718 ( -4.510 -7.811 0.000) 9.020 5.911 ( -10.353 -17.931 0.000) 20.705 6.029 ( -6.719 -11.638 0.000) 13.439 6.117 ( -0.686 -1.189 0.000) 1.373 6.438 ( -0.452 -0.783 0.000) 0.905 6.557 ( -0.250 -0.433 0.000) 0.500 6.622 ( 1.154 1.999 0.000) 2.308 6.824 ( 3.252 5.633 0.000) 6.504 6.907 ( 5.004 8.667 0.000) 10.008 7.028 ( 1.983 3.434 0.000) 3.965 7.348 ( 0.190 0.329 0.000) 0.379 7.594 ( 8.050 13.943 0.000) 16.101 7.740 ( 7.988 13.835 0.000) 15.976 7.933 ( -0.504 -0.873 0.000) 1.008 8.021 ( -4.795 -8.305 0.000) 9.589 8.255 ( -3.381 -5.856 0.000) 6.762 8.420 ( 1.782 3.087 0.000) 3.565 8.458 ( 2.005 3.473 0.000) 4.010 9.153 ( -2.338 -4.050 0.000) 4.676 9.202 ( -3.720 -6.444 0.000) 7.441 9.288 ( -2.050 -3.551 0.000) 4.100 9.433 ( -1.573 -2.724 0.000) 3.145 9.447 ( -2.232 -3.866 0.000) 4.464 9.541 ( -0.086 -0.148 0.000) 0.171 9.574 ( -1.429 -2.474 0.000) 2.857 10.264 ( -3.911 -6.774 0.000) 7.822 10.310 ( -4.029 -6.978 0.000) 8.057 10.353 ( -3.672 -6.360 0.000) 7.343 10.506 ( -2.803 -4.856 0.000) 5.607 10.588 ( -1.218 -2.110 0.000) 2.437 10.747 ( -1.340 -2.321 0.000) 2.680 10.820 ( -3.527 -6.110 0.000) 7.055 10.962 ( -1.143 -1.980 0.000) 2.286 11.031 ( -0.334 -0.578 0.000) 0.668 11.081 ( -0.621 -1.076 0.000) 1.243 12.079 ( -1.428 -2.474 0.000) 2.856 12.241 ( -1.142 -1.979 0.000) 2.285 12.343 ( 3.646 6.315 0.000) 7.292 12.442 ( -2.270 -3.931 0.000) 4.539 12.800 ( 3.459 5.992 0.000) 6.919 12.934 ( 8.634 14.954 0.000) 17.268 13.463 ( -7.698 -13.334 0.000) 15.397 13.592 ( 10.836 18.768 0.000) 21.671 13.900 ( -3.022 -5.235 0.000) 6.045 14.121 ( 2.924 5.064 0.000) 5.847 14.403 ( 2.305 3.992 0.000) 4.609 14.510 ( 2.379 4.120 0.000) 4.758 14.636 ( -0.792 -1.372 0.000) 1.584 15.063 ( -4.257 -7.373 0.000) 8.513 15.199 ( -2.317 -4.013 0.000) 4.634 15.236 ( -2.253 -3.902 0.000) 4.506 15.339 ( -1.564 -2.708 0.000) 3.127 16.067 ( -2.431 -4.211 0.000) 4.863 16.168 ( -0.365 -0.633 0.000) 0.731 16.246 ( 0.506 0.876 0.000) 1.011 16.330 ( 1.952 3.381 0.000) 3.904 16.438 ( 4.265 7.387 0.000) 8.530 17.063 ( -6.964 -12.062 0.000) 13.928 17.392 ( -0.133 -0.230 0.000) 0.265 17.443 ( 1.146 1.984 0.000) 2.291 17.505 ( 1.547 2.680 0.000) 3.095 17.513 ( 1.673 2.899 0.000) 3.347 17.835 ( 1.979 3.427 0.000) 3.958 18.159 ( 1.488 2.577 0.000) 2.976 18.477 ( -4.773 -8.266 0.000) 9.545 ======================= Grid point 11 (7/36) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.561 ( 19.251 16.220 0.000) 25.173 1.728 ( 18.971 21.923 0.000) 28.992 2.474 ( 7.177 4.224 0.000) 8.328 3.056 ( 7.988 9.601 0.000) 12.490 3.067 ( 8.569 8.651 0.000) 12.176 3.143 ( 28.356 34.895 0.000) 44.963 3.188 ( 12.558 16.790 0.000) 20.967 3.351 ( -11.692 -11.034 0.000) 16.076 3.409 ( -10.045 -15.830 0.000) 18.748 3.446 ( -10.369 -7.143 0.000) 12.591 3.507 ( 7.129 5.389 0.000) 8.937 3.544 ( -3.197 -11.499 0.000) 11.935 3.702 ( -7.067 -3.705 0.000) 7.979 3.795 ( -4.007 -0.733 0.000) 4.073 3.891 ( -3.141 -8.543 0.000) 9.102 4.026 ( -2.633 -0.342 0.000) 2.655 4.201 ( -2.080 -0.270 0.000) 2.097 4.236 ( 15.498 19.534 0.000) 24.935 4.335 ( 2.541 -6.023 0.000) 6.537 4.740 ( -2.850 -2.367 0.000) 3.705 5.015 ( -14.290 -11.563 0.000) 18.383 5.092 ( -7.687 -11.157 0.000) 13.549 5.156 ( -8.861 -17.317 0.000) 19.452 5.407 ( 14.196 18.303 0.000) 23.163 5.470 ( -11.078 -4.284 0.000) 11.877 5.686 ( 1.655 1.811 0.000) 2.453 5.773 ( 4.828 6.442 0.000) 8.051 5.905 ( -6.590 -2.950 0.000) 7.220 6.086 ( 2.311 -3.614 0.000) 4.290 6.385 ( -4.714 -2.422 0.000) 5.300 6.534 ( -0.698 -2.507 0.000) 2.602 6.613 ( -4.274 2.656 0.000) 5.032 6.879 ( -2.836 3.247 0.000) 4.311 7.036 ( 4.886 -1.948 0.000) 5.260 7.191 ( 11.942 -0.660 0.000) 11.960 7.318 ( -2.793 -0.046 0.000) 2.793 7.770 ( 0.165 12.239 0.000) 12.240 7.845 ( -2.947 -3.093 0.000) 4.272 7.917 ( -2.396 3.930 0.000) 4.603 8.112 ( -3.951 -4.284 0.000) 5.828 8.157 ( 15.901 7.477 0.000) 17.571 8.506 ( 4.007 2.594 0.000) 4.773 8.562 ( 5.216 4.873 0.000) 7.138 9.039 ( -4.990 -7.046 0.000) 8.634 9.091 ( -1.419 -2.543 0.000) 2.912 9.166 ( -6.391 -6.617 0.000) 9.200 9.311 ( -6.164 -4.410 0.000) 7.579 9.372 ( -1.356 -6.534 0.000) 6.673 9.480 ( -4.939 -2.084 0.000) 5.361 9.539 ( -0.390 -3.165 0.000) 3.189 10.120 ( -4.486 -3.595 0.000) 5.749 10.184 ( -2.777 -6.435 0.000) 7.008 10.225 ( -2.533 -5.253 0.000) 5.832 10.397 ( -4.082 -3.586 0.000) 5.433 10.531 ( -2.804 -2.491 0.000) 3.751 10.656 ( -5.677 -1.934 0.000) 5.997 10.725 ( -4.401 0.946 0.000) 4.501 10.914 ( -1.027 -3.144 0.000) 3.307 11.004 ( -0.736 -2.440 0.000) 2.548 11.047 ( -1.209 -2.115 0.000) 2.436 12.042 ( -0.395 -0.114 0.000) 0.411 12.251 ( 2.605 -0.021 0.000) 2.605 12.367 ( -1.995 -2.297 0.000) 3.043 12.457 ( -0.320 6.738 0.000) 6.746 12.894 ( 3.393 2.426 0.000) 4.171 13.073 ( -0.900 -9.475 0.000) 9.518 13.439 ( 11.332 7.257 0.000) 13.456 13.816 ( -1.754 -1.901 0.000) 2.586 13.925 ( 3.179 19.466 0.000) 19.724 14.245 ( 7.916 0.171 0.000) 7.918 14.488 ( -6.225 -5.095 0.000) 8.044 14.519 ( 2.171 2.986 0.000) 3.692 14.579 ( -0.052 4.736 0.000) 4.736 14.942 ( -1.774 -6.173 0.000) 6.423 15.078 ( -6.666 -0.694 0.000) 6.702 15.187 ( 0.897 -5.915 0.000) 5.982 15.267 ( -2.066 -2.984 0.000) 3.630 15.948 ( -4.689 -6.748 0.000) 8.217 16.154 ( -1.261 0.162 0.000) 1.271 16.274 ( 1.965 1.025 0.000) 2.216 16.424 ( 1.683 6.048 0.000) 6.278 16.627 ( 8.364 7.642 0.000) 11.329 16.820 ( -5.963 -10.954 0.000) 12.472 17.381 ( -1.009 -0.796 0.000) 1.285 17.496 ( 1.602 2.995 0.000) 3.397 17.557 ( 1.386 3.343 0.000) 3.619 17.593 ( 3.969 2.089 0.000) 4.486 17.876 ( 0.491 0.213 0.000) 0.535 18.169 ( -1.814 -0.809 0.000) 1.986 18.284 ( -6.825 -7.401 0.000) 10.067 ======================= Grid point 12 (8/36) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.057 ( 21.156 10.333 0.000) 23.544 2.252 ( 16.984 16.265 0.000) 23.516 2.656 ( 9.285 1.683 0.000) 9.437 2.916 ( -9.717 -9.427 0.000) 13.539 2.953 ( -12.340 -14.815 0.000) 19.281 3.078 ( -8.174 -9.128 0.000) 12.253 3.213 ( -4.690 -7.849 0.000) 9.143 3.360 ( -14.001 -4.922 0.000) 14.841 3.412 ( 5.602 6.408 0.000) 8.511 3.549 ( 8.305 10.749 0.000) 13.584 3.586 ( 11.522 4.460 0.000) 12.355 3.721 ( 4.405 0.745 0.000) 4.468 3.765 ( 0.104 -2.802 0.000) 2.803 3.837 ( 8.425 6.397 0.000) 10.579 3.933 ( -5.252 -0.090 0.000) 5.253 4.099 ( 22.376 24.723 0.000) 33.345 4.174 ( 0.258 1.161 0.000) 1.189 4.337 ( 4.917 -5.549 0.000) 7.414 4.459 ( -7.166 -3.467 0.000) 7.960 4.597 ( -2.683 -9.329 0.000) 9.707 4.644 ( -10.367 -10.738 0.000) 14.926 4.747 ( -9.650 -13.555 0.000) 16.639 5.050 ( 0.892 6.685 0.000) 6.744 5.352 ( 0.210 12.247 0.000) 12.249 5.575 ( -20.484 -2.945 0.000) 20.694 5.855 ( 7.202 2.870 0.000) 7.753 5.950 ( 11.653 13.547 0.000) 17.869 5.986 ( 13.696 14.123 0.000) 19.673 6.131 ( 6.298 -3.993 0.000) 7.457 6.198 ( -11.602 -6.008 0.000) 13.065 6.426 ( -10.165 2.256 0.000) 10.412 6.591 ( 1.483 -2.447 0.000) 2.862 6.807 ( -5.892 -0.117 0.000) 5.893 6.985 ( -8.861 -5.341 0.000) 10.346 7.251 ( 2.212 -2.653 0.000) 3.454 7.402 ( 9.342 -2.651 0.000) 9.711 7.737 ( -3.519 -0.920 0.000) 3.637 7.839 ( -1.281 -1.201 0.000) 1.756 7.999 ( -2.388 -3.015 0.000) 3.846 8.084 ( 8.782 16.112 0.000) 18.350 8.484 ( 9.823 5.108 0.000) 11.072 8.600 ( 2.874 3.156 0.000) 4.269 8.728 ( 7.235 3.907 0.000) 8.223 8.878 ( -6.143 -8.135 0.000) 10.194 8.942 ( -7.445 -5.596 0.000) 9.313 9.069 ( 0.106 -0.520 0.000) 0.531 9.163 ( -4.342 -5.004 0.000) 6.626 9.277 ( -0.976 -6.488 0.000) 6.561 9.362 ( -3.819 -4.126 0.000) 5.622 9.456 ( -3.460 -5.966 0.000) 6.897 10.055 ( -0.276 -2.559 0.000) 2.574 10.097 ( -1.623 -0.840 0.000) 1.827 10.181 ( 0.506 -0.029 0.000) 0.506 10.306 ( -3.859 -0.110 0.000) 3.860 10.431 ( -5.934 -1.048 0.000) 6.026 10.546 ( -6.411 1.611 0.000) 6.610 10.663 ( -3.754 1.824 0.000) 4.173 10.878 ( 1.304 -3.654 0.000) 3.879 10.963 ( -0.109 -3.905 0.000) 3.906 11.008 ( -0.180 -2.338 0.000) 2.345 12.064 ( 1.238 1.730 0.000) 2.128 12.249 ( -2.456 -0.371 0.000) 2.483 12.370 ( 3.351 -0.806 0.000) 3.447 12.500 ( -1.178 5.648 0.000) 5.770 12.827 ( -5.490 -4.193 0.000) 6.908 13.082 ( 9.545 -9.038 0.000) 13.145 13.707 ( 9.577 4.652 0.000) 10.647 13.802 ( 1.030 -0.035 0.000) 1.030 14.114 ( -2.229 15.792 0.000) 15.949 14.262 ( -7.462 -6.981 0.000) 10.219 14.375 ( 5.438 0.691 0.000) 5.482 14.580 ( -3.813 5.314 0.000) 6.541 14.631 ( 0.380 3.978 0.000) 3.996 14.882 ( 0.196 -3.672 0.000) 3.677 14.974 ( -3.490 -0.407 0.000) 3.514 15.121 ( -2.149 -3.512 0.000) 4.117 15.275 ( 6.794 -2.295 0.000) 7.172 15.766 ( -6.119 -9.466 0.000) 11.271 16.130 ( -1.661 0.732 0.000) 1.815 16.332 ( 3.620 0.347 0.000) 3.637 16.470 ( -3.182 3.757 0.000) 4.924 16.656 ( -1.479 -5.431 0.000) 5.629 16.887 ( 11.557 6.408 0.000) 13.214 17.316 ( -4.475 -3.406 0.000) 5.624 17.546 ( 0.247 3.055 0.000) 3.065 17.630 ( 2.533 3.694 0.000) 4.479 17.687 ( 4.329 1.549 0.000) 4.598 17.859 ( -1.363 -1.756 0.000) 2.223 18.055 ( -5.566 -5.524 0.000) 7.842 18.151 ( -3.357 -1.210 0.000) 3.569 ======================= Grid point 13 (9/36) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.496 ( 3.442 -5.962 0.000) 6.884 2.543 ( 2.131 -3.692 0.000) 4.263 2.549 ( -0.512 0.886 0.000) 1.023 2.753 ( -0.724 1.253 0.000) 1.447 2.830 ( 2.393 -4.145 0.000) 4.787 2.927 ( 3.271 -5.665 0.000) 6.541 3.114 ( 0.120 -0.208 0.000) 0.240 3.121 ( -0.930 1.611 0.000) 1.861 3.578 ( -0.840 1.455 0.000) 1.680 3.590 ( -1.567 2.715 0.000) 3.135 3.719 ( 2.352 -4.074 0.000) 4.704 3.745 ( 1.156 -2.002 0.000) 2.312 3.815 ( -2.505 4.338 0.000) 5.009 3.996 ( -0.159 0.275 0.000) 0.318 3.999 ( 1.209 -2.094 0.000) 2.418 4.121 ( 0.761 -1.317 0.000) 1.521 4.218 ( -0.263 0.455 0.000) 0.525 4.293 ( 1.892 -3.277 0.000) 3.784 4.385 ( 2.513 -4.353 0.000) 5.026 4.490 ( 2.093 -3.625 0.000) 4.186 4.564 ( 6.230 -10.790 0.000) 12.460 4.915 ( -4.268 7.393 0.000) 8.536 4.977 ( -4.972 8.611 0.000) 9.944 5.167 ( -8.660 14.999 0.000) 17.320 5.700 ( -1.665 2.884 0.000) 3.330 5.807 ( -2.143 3.711 0.000) 4.286 6.003 ( 1.089 -1.886 0.000) 2.178 6.133 ( -5.368 9.298 0.000) 10.737 6.141 ( 4.541 -7.866 0.000) 9.083 6.251 ( -2.235 3.872 0.000) 4.471 6.513 ( -0.061 0.105 0.000) 0.122 6.537 ( -3.135 5.430 0.000) 6.270 6.678 ( 1.109 -1.922 0.000) 2.219 6.795 ( -2.355 4.079 0.000) 4.710 7.268 ( 2.481 -4.297 0.000) 4.962 7.476 ( 4.253 -7.367 0.000) 8.506 7.698 ( -0.604 1.047 0.000) 1.209 7.813 ( -0.333 0.577 0.000) 0.666 7.965 ( 0.883 -1.529 0.000) 1.766 8.429 ( -2.068 3.581 0.000) 4.136 8.437 ( -0.994 1.722 0.000) 1.988 8.645 ( -1.424 2.467 0.000) 2.848 8.759 ( -0.531 0.921 0.000) 1.063 8.825 ( 1.606 -2.782 0.000) 3.212 8.875 ( 1.444 -2.502 0.000) 2.889 9.072 ( 0.865 -1.499 0.000) 1.731 9.088 ( 1.193 -2.067 0.000) 2.387 9.235 ( 1.889 -3.272 0.000) 3.778 9.301 ( 1.791 -3.102 0.000) 3.582 9.362 ( 2.169 -3.757 0.000) 4.338 10.034 ( 1.932 -3.347 0.000) 3.865 10.095 ( -0.859 1.488 0.000) 1.718 10.220 ( -2.175 3.767 0.000) 4.349 10.253 ( -1.451 2.513 0.000) 2.901 10.355 ( -1.529 2.649 0.000) 3.059 10.487 ( -2.649 4.588 0.000) 5.298 10.640 ( -1.184 2.051 0.000) 2.369 10.877 ( 2.487 -4.307 0.000) 4.973 10.935 ( 1.414 -2.449 0.000) 2.828 10.996 ( 1.331 -2.305 0.000) 2.661 12.092 ( -0.637 1.103 0.000) 1.274 12.216 ( -0.718 1.244 0.000) 1.436 12.402 ( 0.891 -1.543 0.000) 1.782 12.526 ( -1.253 2.170 0.000) 2.506 12.745 ( -0.263 0.455 0.000) 0.525 13.122 ( 7.223 -12.510 0.000) 14.445 13.799 ( 0.879 -1.523 0.000) 1.758 13.864 ( 0.441 -0.764 0.000) 0.883 14.086 ( -2.200 3.811 0.000) 4.401 14.218 ( -3.763 6.518 0.000) 7.526 14.436 ( -0.125 0.217 0.000) 0.250 14.555 ( -2.907 5.035 0.000) 5.814 14.653 ( -2.194 3.800 0.000) 4.388 14.850 ( 0.791 -1.370 0.000) 1.582 14.953 ( -0.107 0.185 0.000) 0.213 15.079 ( 0.577 -1.000 0.000) 1.155 15.383 ( 2.613 -4.526 0.000) 5.226 15.610 ( 3.524 -6.103 0.000) 7.047 16.118 ( -0.805 1.394 0.000) 1.610 16.403 ( -0.896 1.553 0.000) 1.793 16.411 ( 1.653 -2.863 0.000) 3.306 16.629 ( -0.594 1.028 0.000) 1.188 17.135 ( -0.189 0.328 0.000) 0.379 17.151 ( 1.313 -2.275 0.000) 2.627 17.564 ( -1.268 2.196 0.000) 2.536 17.685 ( -1.170 2.026 0.000) 2.339 17.755 ( 0.551 -0.954 0.000) 1.102 17.817 ( 0.449 -0.777 0.000) 0.898 17.961 ( 0.797 -1.381 0.000) 1.594 18.113 ( -0.438 0.758 0.000) 0.876 ======================= Grid point 21 (10/36) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 75 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.902 ( 9.795 16.965 0.000) 19.590 2.182 ( 12.313 21.327 0.000) 24.627 2.568 ( 2.937 5.087 0.000) 5.873 2.962 ( -7.516 -13.018 0.000) 15.032 2.977 ( -10.010 -17.337 0.000) 20.019 3.109 ( -6.316 -10.940 0.000) 12.632 3.206 ( -4.614 -7.992 0.000) 9.229 3.398 ( 4.263 7.384 0.000) 8.526 3.481 ( 4.277 7.408 0.000) 8.554 3.525 ( -2.565 -4.444 0.000) 5.131 3.535 ( 7.421 12.854 0.000) 14.842 3.631 ( -3.654 -6.329 0.000) 7.308 3.723 ( 3.453 5.981 0.000) 6.906 3.826 ( 2.145 3.715 0.000) 4.290 3.985 ( 3.993 6.915 0.000) 7.985 4.034 ( 14.055 24.343 0.000) 28.109 4.188 ( 0.006 0.010 0.000) 0.012 4.229 ( -1.957 -3.390 0.000) 3.915 4.526 ( 1.107 1.917 0.000) 2.213 4.553 ( -7.892 -13.670 0.000) 15.785 4.720 ( -9.726 -16.846 0.000) 19.452 4.723 ( -10.037 -17.385 0.000) 20.075 5.058 ( 6.671 11.554 0.000) 13.342 5.480 ( 1.758 3.045 0.000) 3.517 5.772 ( 3.791 6.567 0.000) 7.583 5.836 ( 5.161 8.939 0.000) 10.322 5.876 ( -2.020 -3.498 0.000) 4.040 5.957 ( 8.113 14.052 0.000) 16.225 5.988 ( 3.012 5.217 0.000) 6.024 6.333 ( -2.685 -4.651 0.000) 5.371 6.417 ( -3.981 -6.895 0.000) 7.961 6.644 ( -0.228 -0.394 0.000) 0.455 6.878 ( -1.394 -2.415 0.000) 2.788 7.094 ( 0.110 0.190 0.000) 0.219 7.121 ( -0.830 -1.437 0.000) 1.660 7.292 ( -1.212 -2.099 0.000) 2.423 7.772 ( -1.316 -2.280 0.000) 2.633 7.837 ( -0.593 -1.027 0.000) 1.186 8.009 ( -2.733 -4.734 0.000) 5.466 8.151 ( 6.229 10.789 0.000) 12.458 8.361 ( 7.595 13.154 0.000) 15.189 8.583 ( 2.712 4.698 0.000) 5.425 8.685 ( 4.139 7.169 0.000) 8.278 8.876 ( -4.460 -7.725 0.000) 8.920 8.999 ( -5.368 -9.298 0.000) 10.737 9.068 ( -0.317 -0.550 0.000) 0.635 9.205 ( -4.069 -7.048 0.000) 8.139 9.213 ( -3.970 -6.876 0.000) 7.939 9.380 ( -3.867 -6.698 0.000) 7.734 9.450 ( -3.552 -6.152 0.000) 7.104 10.042 ( -2.130 -3.689 0.000) 4.260 10.135 ( 0.769 1.333 0.000) 1.539 10.149 ( -0.650 -1.125 0.000) 1.299 10.341 ( -0.945 -1.638 0.000) 1.891 10.482 ( -1.425 -2.468 0.000) 2.850 10.630 ( -0.283 -0.490 0.000) 0.566 10.744 ( 0.033 0.058 0.000) 0.067 10.834 ( -2.342 -4.056 0.000) 4.683 10.927 ( -2.641 -4.574 0.000) 5.282 10.988 ( -1.936 -3.353 0.000) 3.871 12.061 ( 1.145 1.983 0.000) 2.290 12.286 ( 1.473 2.552 0.000) 2.947 12.317 ( -1.110 -1.922 0.000) 2.219 12.575 ( 1.898 3.288 0.000) 3.796 12.874 ( -1.571 -2.721 0.000) 3.142 12.886 ( -4.007 -6.940 0.000) 8.014 13.643 ( 5.928 10.268 0.000) 11.857 13.794 ( -0.111 -0.193 0.000) 0.223 14.263 ( 1.636 2.833 0.000) 3.271 14.270 ( 3.955 6.850 0.000) 7.909 14.309 ( -2.515 -4.356 0.000) 5.030 14.649 ( 2.979 5.160 0.000) 5.958 14.686 ( 3.761 6.514 0.000) 7.522 14.828 ( -2.300 -3.984 0.000) 4.600 15.065 ( -1.249 -2.164 0.000) 2.498 15.066 ( -2.055 -3.560 0.000) 4.111 15.187 ( -2.313 -4.007 0.000) 4.626 15.769 ( -6.174 -10.694 0.000) 12.349 16.159 ( 0.100 0.173 0.000) 0.200 16.288 ( 0.519 0.899 0.000) 1.038 16.544 ( -0.977 -1.691 0.000) 1.953 16.638 ( 0.009 0.016 0.000) 0.019 16.790 ( 4.915 8.513 0.000) 9.830 17.339 ( -2.219 -3.844 0.000) 4.439 17.570 ( 2.145 3.715 0.000) 4.289 17.635 ( 2.244 3.886 0.000) 4.487 17.638 ( 1.660 2.876 0.000) 3.321 17.861 ( -0.991 -1.717 0.000) 1.983 18.077 ( -4.211 -7.293 0.000) 8.422 18.180 ( -1.707 -2.957 0.000) 3.415 ======================= Grid point 22 (11/36) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 123 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.248 ( 14.168 8.477 0.000) 16.511 2.516 ( 4.658 5.341 0.000) 7.087 2.611 ( -8.439 -11.611 0.000) 14.354 2.696 ( 4.103 -0.433 0.000) 4.126 2.768 ( -0.247 -3.626 0.000) 3.634 2.882 ( -5.498 -9.241 0.000) 10.753 3.103 ( 0.499 0.200 0.000) 0.538 3.282 ( -14.622 -2.483 0.000) 14.831 3.536 ( 5.454 -11.598 0.000) 12.816 3.571 ( 4.349 6.730 0.000) 8.013 3.663 ( 2.074 2.717 0.000) 3.418 3.717 ( 1.938 4.343 0.000) 4.756 3.860 ( 5.652 7.023 0.000) 9.014 3.940 ( -1.648 3.554 0.000) 3.917 3.987 ( 6.103 3.931 0.000) 7.260 4.147 ( -4.805 -2.681 0.000) 5.502 4.212 ( 2.735 -3.933 0.000) 4.790 4.247 ( -3.929 -3.476 0.000) 5.246 4.326 ( -2.704 -10.703 0.000) 11.039 4.417 ( -5.682 -13.784 0.000) 14.909 4.429 ( -3.527 -10.144 0.000) 10.740 4.859 ( 18.798 28.826 0.000) 34.414 5.347 ( -10.208 12.237 0.000) 15.935 5.511 ( -8.580 8.691 0.000) 12.213 5.641 ( 2.317 4.409 0.000) 4.981 5.897 ( 5.013 -2.924 0.000) 5.803 5.919 ( 6.503 -5.715 0.000) 8.657 6.069 ( -13.582 -4.356 0.000) 14.264 6.232 ( 4.562 8.325 0.000) 9.493 6.334 ( 3.342 2.897 0.000) 4.423 6.409 ( 8.954 6.733 0.000) 11.203 6.626 ( -3.154 8.201 0.000) 8.787 6.766 ( -6.245 -3.716 0.000) 7.267 6.956 ( -10.925 0.665 0.000) 10.945 7.142 ( 4.381 -7.951 0.000) 9.078 7.286 ( 5.464 -7.138 0.000) 8.990 7.734 ( -1.811 0.760 0.000) 1.964 7.813 ( -0.064 -1.686 0.000) 1.687 7.942 ( -0.717 -2.091 0.000) 2.211 8.362 ( 7.145 9.426 0.000) 11.828 8.551 ( -1.413 -0.700 0.000) 1.576 8.686 ( 2.610 5.365 0.000) 5.966 8.777 ( 1.062 1.646 0.000) 1.959 8.811 ( -1.788 2.336 0.000) 2.942 8.841 ( -0.821 -1.541 0.000) 1.746 9.035 ( -0.910 -4.569 0.000) 4.659 9.058 ( -2.495 -4.716 0.000) 5.335 9.145 ( 3.088 -4.647 0.000) 5.580 9.254 ( -2.404 -5.697 0.000) 6.183 9.299 ( -2.615 -8.658 0.000) 9.044 9.989 ( -0.169 -2.404 0.000) 2.410 10.142 ( -1.451 3.342 0.000) 3.643 10.223 ( 4.328 2.566 0.000) 5.031 10.322 ( -2.332 1.339 0.000) 2.689 10.436 ( -2.928 2.445 0.000) 3.815 10.624 ( -3.635 5.070 0.000) 6.238 10.704 ( -4.403 2.242 0.000) 4.941 10.776 ( 1.590 -5.852 0.000) 6.064 10.867 ( 2.355 -5.194 0.000) 5.703 10.925 ( 0.522 -5.572 0.000) 5.596 12.109 ( 0.862 2.386 0.000) 2.537 12.267 ( -2.839 1.883 0.000) 3.406 12.351 ( 2.966 -1.278 0.000) 3.230 12.591 ( -2.653 3.516 0.000) 4.405 12.766 ( -2.541 -1.682 0.000) 3.047 12.867 ( 6.091 -10.164 0.000) 11.850 13.787 ( 0.666 1.894 0.000) 2.008 13.818 ( 3.662 1.429 0.000) 3.931 14.134 ( -3.849 -4.123 0.000) 5.641 14.315 ( 0.097 4.441 0.000) 4.442 14.424 ( 1.480 1.124 0.000) 1.859 14.706 ( -1.608 4.331 0.000) 4.620 14.763 ( -2.239 10.463 0.000) 10.700 14.834 ( -0.876 0.883 0.000) 1.244 14.972 ( -3.097 0.403 0.000) 3.123 15.065 ( -0.308 -1.552 0.000) 1.583 15.197 ( 10.734 -5.014 0.000) 11.848 15.529 ( -5.515 -13.102 0.000) 14.215 16.160 ( -1.271 2.147 0.000) 2.495 16.324 ( 3.620 -0.758 0.000) 3.698 16.413 ( -3.014 -6.614 0.000) 7.268 16.724 ( -2.087 9.029 0.000) 9.267 16.993 ( 10.359 3.812 0.000) 11.038 17.209 ( -6.047 -7.082 0.000) 9.312 17.619 ( -1.048 3.830 0.000) 3.971 17.707 ( 3.536 0.580 0.000) 3.583 17.722 ( 1.524 4.881 0.000) 5.114 17.813 ( -1.444 -2.433 0.000) 2.829 17.943 ( -2.532 -5.330 0.000) 5.901 18.131 ( -1.276 -0.771 0.000) 1.491 ======================= Grid point 31 (12/36) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.363 ( 0.000 0.000 0.000) 0.000 2.484 ( -1.622 -2.809 0.000) 3.244 2.484 ( 1.622 2.809 0.000) 3.244 2.702 ( -0.000 -0.000 0.000) 0.000 2.769 ( -0.294 -0.509 0.000) 0.588 2.769 ( 0.294 0.509 0.000) 0.588 3.253 ( -3.079 -5.332 0.000) 6.157 3.253 ( 3.079 5.332 0.000) 6.157 3.271 ( -0.000 -0.000 0.000) 0.000 3.675 ( -1.069 -1.851 0.000) 2.137 3.675 ( 1.069 1.851 0.000) 2.137 3.772 ( 0.000 0.000 0.000) 0.000 3.955 ( -0.361 -0.624 0.000) 0.721 3.955 ( 0.361 0.624 0.000) 0.721 4.078 ( 0.000 0.000 0.000) 0.000 4.119 ( -1.076 -1.863 0.000) 2.152 4.119 ( 1.076 1.863 0.000) 2.152 4.214 ( 0.000 0.000 0.000) 0.000 4.237 ( -0.000 -0.000 0.000) 0.000 4.268 ( -1.194 -2.068 0.000) 2.388 4.268 ( 1.194 2.068 0.000) 2.388 5.380 ( 0.000 0.000 0.000) 0.000 5.425 ( -5.564 -9.637 0.000) 11.127 5.425 ( 5.564 9.637 0.000) 11.127 5.802 ( -0.000 -0.000 0.000) 0.000 5.855 ( -2.535 -4.391 0.000) 5.070 5.855 ( 2.535 4.391 0.000) 5.070 6.070 ( -4.381 -7.588 0.000) 8.762 6.070 ( 4.381 7.588 0.000) 8.762 6.485 ( 0.000 0.000 0.000) 0.000 6.603 ( -6.148 -10.648 0.000) 12.295 6.603 ( 6.148 10.648 0.000) 12.295 6.880 ( -5.289 -9.162 0.000) 10.579 6.880 ( 5.289 9.162 0.000) 10.579 7.025 ( -0.000 -0.000 0.000) 0.000 7.190 ( -0.000 -0.000 0.000) 0.000 7.768 ( -1.160 -2.010 0.000) 2.321 7.768 ( 1.160 2.010 0.000) 2.321 7.921 ( -0.000 -0.000 0.000) 0.000 8.481 ( -2.024 -3.506 0.000) 4.048 8.481 ( 2.024 3.506 0.000) 4.048 8.779 ( -0.527 -0.912 0.000) 1.053 8.779 ( 0.527 0.912 0.000) 1.053 8.905 ( -0.995 -1.723 0.000) 1.990 8.905 ( 0.995 1.723 0.000) 1.990 8.940 ( 0.000 0.000 0.000) 0.000 8.941 ( -0.000 -0.000 0.000) 0.000 9.105 ( 0.000 0.000 0.000) 0.000 9.181 ( -0.555 -0.961 0.000) 1.110 9.181 ( 0.555 0.961 0.000) 1.110 9.965 ( -0.000 -0.000 0.000) 0.000 10.213 ( -1.493 -2.587 0.000) 2.987 10.213 ( 1.493 2.587 0.000) 2.987 10.347 ( -0.000 -0.000 0.000) 0.000 10.501 ( -0.000 -0.000 0.000) 0.000 10.687 ( -0.039 -0.067 0.000) 0.078 10.687 ( 0.039 0.067 0.000) 0.078 10.769 ( -0.000 -0.000 0.000) 0.000 10.807 ( -1.677 -2.904 0.000) 3.354 10.807 ( 1.677 2.904 0.000) 3.354 12.138 ( -0.000 -0.000 0.000) 0.000 12.313 ( -1.132 -1.961 0.000) 2.264 12.313 ( 1.132 1.961 0.000) 2.264 12.679 ( -2.943 -5.097 0.000) 5.885 12.679 ( 2.943 5.097 0.000) 5.885 12.771 ( -0.000 -0.000 0.000) 0.000 13.817 ( -0.629 -1.089 0.000) 1.258 13.817 ( 0.629 1.089 0.000) 1.258 14.095 ( -0.000 -0.000 0.000) 0.000 14.391 ( -1.613 -2.793 0.000) 3.226 14.391 ( 1.613 2.793 0.000) 3.226 14.775 ( -1.223 -2.119 0.000) 2.447 14.775 ( 1.223 2.119 0.000) 2.447 14.971 ( -0.000 -0.000 0.000) 0.000 15.061 ( -0.000 -0.000 0.000) 0.000 15.066 ( -4.368 -7.565 0.000) 8.735 15.066 ( 4.368 7.565 0.000) 8.735 15.327 ( -0.000 -0.000 0.000) 0.000 16.198 ( -0.000 -0.000 0.000) 0.000 16.319 ( -0.603 -1.045 0.000) 1.206 16.319 ( 0.603 1.045 0.000) 1.206 16.861 ( -0.000 -0.000 0.000) 0.000 17.064 ( -2.523 -4.370 0.000) 5.047 17.064 ( 2.523 4.370 0.000) 5.047 17.689 ( -1.247 -2.160 0.000) 2.495 17.689 ( 1.247 2.160 0.000) 2.495 17.781 ( -0.000 -0.000 0.000) 0.000 17.832 ( -2.753 -4.769 0.000) 5.507 17.832 ( 2.753 4.769 0.000) 5.507 18.123 ( -0.000 -0.000 0.000) 0.000 ======================= Grid point 91 (13/36) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.674 ( 0.000 0.000 32.295) 32.295 0.674 ( -0.000 -0.000 32.295) 32.295 1.352 ( 0.000 -0.000 65.480) 65.480 1.855 ( -0.000 -0.000 -23.701) 23.701 1.855 ( 0.000 0.000 -23.701) 23.701 2.769 ( 0.000 -0.000 13.027) 13.027 2.769 ( -0.000 -0.000 13.027) 13.027 3.144 ( -0.000 -0.000 -4.801) 4.801 3.144 ( 0.000 -0.000 -4.801) 4.801 3.695 ( 0.000 -0.000 5.344) 5.344 3.842 ( 0.000 0.000 -44.937) 44.937 4.064 ( -0.000 -0.000 0.051) 0.051 4.065 ( 0.000 0.000 -10.001) 10.001 4.143 ( 0.000 0.000 1.140) 1.140 4.143 ( 0.000 -0.000 1.140) 1.140 4.164 ( 0.000 0.000 0.421) 0.421 4.164 ( 0.000 0.000 0.421) 0.421 4.394 ( 0.000 0.000 0.610) 0.610 4.394 ( -0.000 -0.000 0.610) 0.610 4.422 ( 0.000 0.000 -0.519) 0.519 4.422 ( 0.000 -0.000 -0.519) 0.519 4.632 ( 0.000 -0.000 -14.250) 14.250 5.801 ( -0.000 0.000 15.706) 15.706 6.046 ( 0.000 0.000 23.581) 23.581 6.145 ( 0.000 0.000 4.203) 4.203 6.234 ( -0.000 -0.000 0.380) 0.380 6.234 ( 0.000 0.000 0.380) 0.380 6.304 ( 0.000 -0.000 -2.479) 2.479 6.304 ( 0.000 0.000 -2.479) 2.479 6.360 ( 0.000 -0.000 -6.807) 6.807 6.662 ( 0.000 0.000 10.942) 10.942 6.856 ( 0.000 -0.000 2.721) 2.721 6.856 ( 0.000 0.000 2.721) 2.721 6.954 ( 0.000 -0.000 -1.260) 1.260 6.954 ( -0.000 0.000 -1.260) 1.260 6.956 ( 0.000 -0.000 12.116) 12.116 7.050 ( -0.000 0.000 7.326) 7.326 7.705 ( 0.000 -0.000 -20.586) 20.586 7.771 ( -0.000 0.000 -12.383) 12.383 8.064 ( 0.000 -0.000 -22.739) 22.739 8.360 ( -0.000 -0.000 0.528) 0.528 8.360 ( 0.000 0.000 0.528) 0.528 8.385 ( 0.000 -0.000 -0.450) 0.450 8.385 ( 0.000 0.000 -0.450) 0.450 9.378 ( 0.000 0.000 5.687) 5.687 9.378 ( 0.000 0.000 5.687) 5.687 9.548 ( 0.000 0.000 -0.032) 0.032 9.548 ( 0.000 0.000 -0.032) 0.032 9.636 ( 0.000 -0.000 25.091) 25.091 9.693 ( 0.000 0.000 21.098) 21.098 10.446 ( 0.000 0.000 -2.668) 2.668 10.446 ( 0.000 0.000 -2.668) 2.668 10.494 ( 0.000 0.000 -12.339) 12.339 10.552 ( 0.000 -0.000 -6.076) 6.076 10.552 ( 0.000 -0.000 -6.076) 6.076 10.575 ( -0.000 -0.000 -15.236) 15.236 10.997 ( -0.000 0.000 -0.000) 0.000 10.997 ( 0.000 0.000 -0.000) 0.000 11.022 ( 0.000 0.000 -0.706) 0.706 11.022 ( -0.000 -0.000 -0.706) 0.706 11.867 ( 0.000 0.000 3.693) 3.693 12.009 ( 0.000 -0.000 -2.110) 2.110 12.483 ( 0.000 0.000 3.270) 3.270 12.483 ( 0.000 -0.000 3.270) 3.270 12.537 ( 0.000 -0.000 1.139) 1.139 12.537 ( 0.000 0.000 1.139) 1.139 13.883 ( 0.000 -0.000 1.873) 1.873 13.983 ( 0.000 -0.000 -1.944) 1.944 13.985 ( 0.000 0.000 1.962) 1.962 14.076 ( 0.000 0.000 -1.591) 1.591 14.309 ( 0.000 -0.000 1.226) 1.226 14.309 ( 0.000 0.000 1.226) 1.226 14.385 ( 0.000 0.000 -1.687) 1.687 14.385 ( 0.000 -0.000 -1.687) 1.687 15.327 ( -0.000 0.000 -0.024) 0.024 15.327 ( 0.000 0.000 -0.024) 0.024 15.365 ( 0.000 0.000 -1.533) 1.533 15.365 ( -0.000 -0.000 -1.533) 1.533 16.244 ( 0.000 0.000 1.431) 1.431 16.244 ( 0.000 -0.000 1.431) 1.431 16.281 ( 0.000 -0.000 -0.006) 0.006 16.281 ( 0.000 0.000 -0.006) 0.006 17.411 ( -0.000 0.000 0.305) 0.305 17.411 ( 0.000 0.000 0.305) 0.305 17.433 ( -0.000 0.000 -0.521) 0.521 17.433 ( -0.000 0.000 -0.521) 0.521 17.662 ( -0.000 0.000 5.493) 5.493 17.968 ( 0.000 -0.000 -6.597) 6.597 18.712 ( 0.000 -0.000 3.976) 3.976 18.871 ( 0.000 -0.000 -2.482) 2.482 ======================= Grid point 92 (14/36) ======================= q-point: ( 0.11 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.909 ( 18.332 10.584 23.216) 31.418 0.920 ( 17.882 10.324 23.400) 31.208 1.840 ( 34.632 19.995 46.730) 61.505 1.946 ( 7.528 4.346 -21.750) 23.423 2.020 ( 12.568 7.256 -24.680) 28.631 2.833 ( 5.490 3.169 11.949) 13.526 2.921 ( 12.004 6.930 13.278) 19.194 3.192 ( 3.996 2.307 -4.925) 6.749 3.331 ( 14.925 8.617 -4.543) 17.823 3.692 ( -0.557 -0.321 4.557) 4.602 3.877 ( -6.227 -3.595 -12.023) 14.009 3.927 ( -9.105 -5.257 -3.837) 11.192 4.005 ( -11.491 -6.634 -0.194) 13.270 4.019 ( 4.021 2.321 -14.186) 14.926 4.054 ( -6.542 -3.777 -2.846) 8.072 4.098 ( -6.042 -3.488 -0.709) 7.012 4.167 ( 0.969 0.560 -11.879) 11.931 4.265 ( -9.416 -5.436 -1.297) 10.949 4.382 ( 0.187 0.108 3.800) 3.807 4.429 ( 0.419 0.242 -0.118) 0.498 4.472 ( 5.615 3.242 -3.780) 7.505 4.778 ( 9.230 5.329 -10.963) 15.290 5.777 ( -6.614 -3.818 11.336) 13.668 5.910 ( -14.944 -8.628 4.160) 17.751 5.927 ( -16.205 -9.356 1.946) 18.813 6.051 ( -1.074 -0.620 20.931) 20.968 6.146 ( -3.409 -1.968 1.181) 4.110 6.166 ( -16.587 -9.576 -6.924) 20.366 6.230 ( -6.868 -3.965 -2.356) 8.273 6.379 ( 0.388 0.224 -6.363) 6.379 6.621 ( -2.305 -1.331 5.707) 6.297 6.651 ( -6.673 -3.852 11.332) 13.703 6.842 ( 1.634 0.944 8.971) 9.168 6.885 ( 9.750 5.629 10.320) 15.273 7.079 ( 3.042 1.757 4.674) 5.847 7.172 ( 7.839 4.526 -4.664) 10.182 7.334 ( 14.499 8.371 -1.921) 16.852 7.595 ( 3.578 2.066 3.092) 5.160 7.714 ( 0.944 0.545 -18.104) 18.137 7.973 ( -5.832 -3.367 -17.741) 18.976 8.342 ( -2.130 -1.230 3.274) 4.095 8.387 ( 2.320 1.340 0.420) 2.712 8.409 ( 2.023 1.168 -0.194) 2.344 8.996 ( 15.780 9.110 -33.549) 38.178 9.361 ( -1.502 -0.867 7.921) 8.108 9.383 ( 0.348 0.201 3.464) 3.487 9.455 ( -6.375 -3.680 4.271) 8.510 9.546 ( -0.240 -0.139 -0.210) 0.348 9.647 ( -2.941 -1.698 19.611) 19.903 9.664 ( -0.314 -0.182 19.275) 19.278 10.348 ( -8.010 -4.624 -5.085) 10.554 10.393 ( -4.059 -2.344 -4.095) 6.224 10.420 ( -2.364 -1.365 -1.125) 2.953 10.463 ( -2.979 -1.720 -10.979) 11.505 10.534 ( -1.225 -0.707 -6.394) 6.549 10.694 ( 0.450 0.260 -10.663) 10.676 10.927 ( -5.439 -3.140 0.180) 6.283 10.985 ( -1.746 -1.008 -1.408) 2.459 11.006 ( -0.211 -0.122 -3.012) 3.022 11.021 ( -0.146 -0.084 -0.797) 0.815 12.071 ( 6.797 3.924 -5.022) 9.318 12.093 ( 5.613 3.241 -1.019) 6.561 12.405 ( -2.459 -1.420 6.213) 6.831 12.521 ( 5.758 3.324 3.462) 7.496 12.674 ( 4.209 2.430 1.589) 5.113 12.737 ( 13.408 7.741 -3.670) 15.911 13.455 ( -7.636 -4.409 10.632) 13.813 13.703 ( -15.974 -9.223 -2.720) 18.645 14.007 ( -4.404 -2.542 0.577) 5.118 14.030 ( 3.558 2.054 -0.261) 4.116 14.365 ( 3.572 2.063 0.808) 4.203 14.415 ( 2.372 1.370 -1.116) 2.958 14.591 ( 9.609 5.548 1.314) 11.174 14.966 ( 21.630 12.488 -25.071) 35.388 15.230 ( -7.197 -4.155 0.364) 8.318 15.298 ( -1.682 -0.971 -1.682) 2.569 15.343 ( -0.839 -0.484 -8.889) 8.942 15.347 ( -1.774 -1.024 -1.736) 2.685 16.205 ( -1.917 -1.107 2.529) 3.361 16.242 ( -0.409 -0.236 1.435) 1.511 16.311 ( 2.138 1.235 -0.116) 2.472 16.314 ( 3.889 2.246 -0.616) 4.533 17.404 ( -0.293 -0.169 0.629) 0.714 17.418 ( 0.257 0.148 0.433) 0.525 17.446 ( 1.207 0.697 -0.635) 1.532 17.453 ( 1.462 0.844 -0.679) 1.820 17.709 ( 2.286 1.320 6.670) 7.173 18.021 ( 3.438 1.985 -6.707) 7.794 18.373 ( -25.664 -14.817 28.364) 41.021 18.630 ( -6.637 -3.832 2.176) 7.967 ======================= Grid point 93 (15/36) ======================= q-point: ( 0.22 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.404 ( 21.762 12.564 14.607) 29.065 1.423 ( 23.395 13.507 11.342) 29.298 2.179 ( 11.645 6.723 -16.921) 21.613 2.368 ( 15.663 9.043 -26.701) 32.250 2.757 ( 39.903 23.038 28.890) 54.384 3.019 ( 9.774 5.643 8.772) 14.294 3.258 ( 12.926 7.463 12.703) 19.600 3.329 ( 7.221 4.169 -4.267) 9.366 3.576 ( -14.119 -8.151 -1.855) 16.408 3.596 ( -8.294 -4.789 0.200) 9.579 3.668 ( -9.108 -5.258 -0.163) 10.518 3.735 ( -9.247 -5.339 -1.963) 10.857 3.806 ( -7.855 -4.535 2.121) 9.315 3.820 ( 11.750 6.784 -0.003) 13.568 3.901 ( -3.733 -2.155 -0.383) 4.327 4.016 ( -4.058 -2.343 0.637) 4.729 4.055 ( -7.083 -4.089 0.494) 8.193 4.396 ( 0.946 0.546 9.060) 9.126 4.442 ( 1.610 0.930 4.984) 5.319 4.518 ( 22.756 13.138 -36.378) 44.876 4.605 ( 4.740 2.736 -7.066) 8.938 4.974 ( 5.062 2.923 -10.077) 11.650 5.367 ( -19.979 -11.535 4.327) 23.472 5.513 ( -18.876 -10.898 0.711) 21.808 5.634 ( -11.738 -6.777 -3.809) 14.079 5.639 ( -22.375 -12.918 -6.921) 26.747 6.048 ( -1.908 -1.102 5.907) 6.305 6.081 ( 1.064 0.614 20.510) 20.547 6.196 ( -0.159 -0.092 6.560) 6.563 6.378 ( -1.133 -0.654 -5.346) 5.504 6.554 ( -3.469 -2.003 1.927) 4.445 6.569 ( -1.584 -0.914 -1.476) 2.350 6.883 ( 0.377 0.218 6.836) 6.850 7.141 ( 9.192 5.307 3.703) 11.241 7.156 ( 3.330 1.923 1.210) 4.031 7.253 ( -0.277 -0.160 -4.138) 4.150 7.541 ( 7.252 4.187 2.765) 8.819 7.755 ( 2.199 1.270 -10.742) 11.039 7.861 ( -2.681 -1.548 -7.120) 7.764 7.910 ( 17.431 10.064 -4.641) 20.655 8.256 ( -4.854 -2.803 7.997) 9.766 8.471 ( 4.748 2.742 -0.379) 5.496 8.478 ( 3.751 2.166 0.873) 4.418 9.103 ( -2.984 -1.723 -21.194) 21.473 9.261 ( -8.192 -4.730 5.954) 11.177 9.333 ( -1.886 -1.089 10.091) 10.324 9.379 ( -1.351 -0.780 -4.094) 4.381 9.525 ( -6.633 -3.830 16.329) 18.037 9.534 ( -0.823 -0.475 -1.388) 1.682 9.626 ( -3.297 -1.904 16.617) 17.048 10.161 ( -7.482 -4.320 -4.800) 9.883 10.295 ( -3.954 -2.283 -2.603) 5.255 10.333 ( -4.548 -2.626 2.129) 5.666 10.363 ( -4.899 -2.828 -9.921) 11.421 10.507 ( -1.306 -0.754 -5.920) 6.109 10.638 ( -4.235 -2.445 -5.748) 7.546 10.771 ( -7.068 -4.081 0.851) 8.206 10.931 ( -2.456 -1.418 -4.548) 5.360 10.992 ( -1.207 -0.697 -3.668) 3.924 11.013 ( -0.519 -0.300 -1.214) 1.354 12.126 ( 0.460 0.266 3.931) 3.966 12.224 ( 5.240 3.025 -0.474) 6.069 12.372 ( -0.891 -0.514 5.810) 5.900 12.615 ( -5.888 -3.399 10.353) 12.385 12.724 ( 9.791 5.653 -2.962) 11.687 13.024 ( 4.520 2.610 -11.083) 12.250 13.438 ( -0.615 -0.355 2.179) 2.292 13.564 ( 10.237 5.910 -3.546) 12.341 13.915 ( -2.820 -1.628 3.998) 5.156 14.139 ( 5.396 3.116 -5.630) 8.398 14.443 ( 2.767 1.598 0.995) 3.347 14.485 ( 3.259 1.882 -0.444) 3.789 14.683 ( -2.914 -1.682 6.058) 6.930 15.062 ( -5.319 -3.071 0.214) 6.145 15.086 ( -4.377 -2.527 -0.854) 5.126 15.256 ( -2.563 -1.480 -2.426) 3.827 15.279 ( -3.816 -2.203 -1.597) 4.687 15.414 ( 3.242 1.872 -33.877) 34.083 16.200 ( 1.942 1.121 5.287) 5.743 16.263 ( 2.408 1.390 1.782) 3.302 16.377 ( 3.325 1.920 0.474) 3.869 16.462 ( 8.490 4.902 -2.258) 10.060 17.380 ( -5.530 -3.193 6.138) 8.857 17.398 ( -0.446 -0.258 0.799) 0.951 17.484 ( 1.814 1.047 0.959) 2.304 17.498 ( 2.376 1.372 -0.686) 2.828 17.689 ( -3.154 -1.821 15.294) 15.721 17.998 ( -5.928 -3.423 15.707) 17.134 18.079 ( 0.856 0.494 -6.880) 6.950 18.424 ( -10.038 -5.795 -1.096) 11.643 ======================= Grid point 94 (16/36) ======================= q-point: ( 0.33 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.915 ( 21.114 12.190 9.174) 26.049 1.970 ( 22.427 12.948 5.186) 26.410 2.469 ( 12.377 7.146 -10.406) 17.678 2.732 ( 14.883 8.593 -25.563) 30.803 3.113 ( -11.582 -6.687 2.489) 13.604 3.190 ( -11.952 -6.901 -0.614) 13.815 3.255 ( -0.803 -0.464 -0.946) 1.325 3.290 ( -15.881 -9.169 -0.422) 18.342 3.450 ( -7.591 -4.383 0.015) 8.765 3.500 ( 1.190 0.687 -6.827) 6.964 3.601 ( -0.172 -0.099 3.681) 3.687 3.692 ( 2.984 1.723 4.163) 5.404 3.774 ( 27.176 15.690 15.126) 34.835 3.779 ( 10.063 5.810 7.826) 14.009 3.938 ( -2.003 -1.156 3.899) 4.533 3.994 ( 3.782 2.184 5.798) 7.259 4.374 ( 18.529 10.698 -0.286) 21.398 4.393 ( -0.763 -0.441 7.831) 7.880 4.461 ( 0.129 0.075 10.632) 10.633 4.637 ( -3.548 -2.048 -5.386) 6.767 4.851 ( -13.233 -7.640 -0.075) 15.281 5.017 ( -16.188 -9.346 -1.311) 18.739 5.073 ( -0.684 -0.395 -3.201) 3.297 5.146 ( 17.287 9.981 -22.381) 29.990 5.188 ( -10.701 -6.178 -6.419) 13.924 5.500 ( -1.575 -0.909 -14.361) 14.476 5.914 ( -9.009 -5.201 8.141) 13.210 6.129 ( 2.667 1.540 12.177) 12.561 6.229 ( 2.321 1.340 6.408) 6.946 6.310 ( -3.827 -2.209 -3.956) 5.931 6.432 ( -7.213 -4.165 2.483) 8.691 6.561 ( 0.555 0.320 -5.114) 5.154 6.843 ( -3.441 -1.987 3.977) 5.622 7.100 ( -9.381 -5.416 -4.435) 11.705 7.235 ( 3.107 1.794 -0.650) 3.646 7.349 ( 5.324 3.074 -3.244) 6.951 7.771 ( -0.280 -0.162 -1.758) 1.787 7.775 ( 12.804 7.392 -0.962) 14.816 7.891 ( 3.739 2.158 5.592) 7.065 8.134 ( -4.657 -2.689 9.865) 11.235 8.291 ( 13.856 8.000 -6.637) 17.322 8.576 ( 4.130 2.384 2.454) 5.363 8.595 ( 4.877 2.816 -4.213) 7.033 8.945 ( -9.233 -5.331 -12.369) 16.330 9.070 ( -7.123 -4.113 4.668) 9.457 9.300 ( -2.135 -1.233 8.109) 8.475 9.314 ( -3.559 -2.055 -7.665) 8.697 9.362 ( -5.578 -3.220 17.832) 18.959 9.494 ( -3.062 -1.768 -3.199) 4.768 9.523 ( -4.922 -2.842 14.998) 16.039 10.021 ( -3.926 -2.267 -6.498) 7.923 10.219 ( -2.196 -1.268 -0.690) 2.628 10.238 ( -2.986 -1.724 5.779) 6.729 10.258 ( -3.610 -2.085 -7.455) 8.542 10.442 ( -4.591 -2.651 -3.104) 6.144 10.517 ( -5.694 -3.287 -3.860) 7.624 10.637 ( -3.502 -2.022 -0.272) 4.052 10.879 ( -1.810 -1.045 -7.015) 7.320 10.956 ( -1.581 -0.913 -2.681) 3.244 11.000 ( -0.453 -0.261 -1.721) 1.798 12.145 ( 1.297 0.749 7.827) 7.969 12.341 ( -2.258 -1.303 7.759) 8.185 12.342 ( 4.744 2.739 -2.263) 5.927 12.514 ( -1.703 -0.983 8.817) 9.033 12.847 ( -4.892 -2.824 -5.776) 8.079 12.994 ( 4.015 2.318 -13.834) 14.590 13.665 ( 12.527 7.232 1.370) 14.529 13.762 ( 5.666 3.271 -2.148) 6.886 13.890 ( 0.771 0.445 5.457) 5.529 14.264 ( 4.518 2.609 -9.848) 11.145 14.471 ( -3.790 -2.188 4.703) 6.424 14.539 ( -3.327 -1.921 6.288) 7.368 14.558 ( 2.660 1.536 -1.042) 3.243 14.970 ( -3.560 -2.055 0.748) 4.178 14.974 ( -3.615 -2.087 -1.202) 4.344 15.179 ( -4.251 -2.454 -0.879) 4.986 15.200 ( -1.702 -0.982 -6.508) 6.798 15.401 ( -3.508 -2.025 -28.565) 28.851 16.286 ( 4.588 2.649 9.668) 11.024 16.337 ( 3.229 1.864 2.523) 4.501 16.465 ( 4.319 2.494 2.730) 5.686 16.704 ( 11.647 6.724 -3.919) 14.008 17.140 ( -12.574 -7.259 19.211) 24.080 17.363 ( -3.065 -1.769 -0.055) 3.539 17.526 ( 1.624 0.937 1.913) 2.679 17.565 ( 3.178 1.835 -0.638) 3.724 17.686 ( 2.457 1.419 5.594) 6.272 17.932 ( -1.990 -1.149 5.196) 5.681 18.050 ( -3.301 -1.906 -6.858) 7.846 18.197 ( -8.123 -4.690 -2.664) 9.751 ======================= Grid point 95 (17/36) ======================= q-point: ( 0.44 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.397 ( 19.735 11.394 5.547) 23.453 2.450 ( 16.564 9.563 3.055) 19.369 2.724 ( 6.159 3.556 -3.617) 7.978 2.849 ( -18.111 -10.456 3.497) 21.203 2.860 ( -4.966 -2.867 1.084) 5.835 2.971 ( -4.007 -2.313 -9.008) 10.127 3.081 ( -8.419 -4.861 -5.558) 11.198 3.086 ( 11.292 6.520 -16.054) 20.682 3.170 ( -12.065 -6.965 -2.064) 14.083 3.366 ( -10.032 -5.792 -14.586) 18.626 3.753 ( 6.791 3.921 0.051) 7.841 3.782 ( 2.652 1.531 1.614) 3.461 3.951 ( 6.657 3.843 7.515) 10.750 4.026 ( 9.571 5.526 5.061) 12.155 4.160 ( 6.577 3.797 14.396) 16.277 4.247 ( -9.398 -5.426 4.445) 11.727 4.385 ( 0.640 0.370 13.041) 13.062 4.433 ( -2.562 -1.479 1.800) 3.463 4.525 ( 0.236 0.136 -1.111) 1.144 4.587 ( 11.552 6.670 2.400) 13.553 4.595 ( -13.998 -8.082 9.580) 18.789 4.798 ( 10.386 5.997 4.844) 12.934 4.911 ( -6.285 -3.629 1.201) 7.356 5.243 ( -10.266 -5.927 -2.191) 12.055 5.366 ( 9.986 5.765 -6.553) 13.263 5.703 ( 18.922 10.925 -20.064) 29.664 5.711 ( -10.141 -5.855 -7.650) 13.987 6.062 ( -9.016 -5.206 -11.046) 15.179 6.228 ( -3.575 -2.064 9.030) 9.929 6.301 ( -0.506 -0.292 6.413) 6.439 6.372 ( 9.536 5.506 3.631) 11.594 6.565 ( -1.240 -0.716 -5.087) 5.285 6.759 ( -2.573 -1.486 1.149) 3.186 6.818 ( -11.992 -6.923 -0.337) 13.851 7.291 ( 1.371 0.792 -0.822) 1.784 7.432 ( 1.805 1.042 -7.709) 7.986 7.787 ( 1.574 0.909 6.927) 7.161 7.904 ( -2.596 -1.499 10.197) 10.629 8.102 ( 1.386 0.800 10.606) 10.726 8.123 ( 15.713 9.072 -6.881) 19.404 8.443 ( -6.654 -3.842 -8.297) 11.308 8.649 ( 1.607 0.928 3.071) 3.588 8.669 ( 4.389 2.534 -11.571) 12.633 8.778 ( -3.420 -1.975 -3.136) 5.043 8.959 ( -1.953 -1.127 4.757) 5.264 9.186 ( -4.164 -2.404 6.109) 7.774 9.255 ( -0.564 -0.326 -7.267) 7.296 9.343 ( 1.694 0.978 15.732) 15.853 9.394 ( -4.235 -2.445 -3.543) 6.039 9.415 ( -3.869 -2.234 16.618) 17.208 9.977 ( -0.370 -0.214 -9.929) 9.938 10.195 ( -0.801 -0.462 -1.318) 1.610 10.201 ( -0.276 -0.159 8.679) 8.684 10.204 ( -0.139 -0.080 -2.085) 2.091 10.331 ( -3.392 -1.959 -1.326) 4.135 10.392 ( -3.891 -2.246 -3.737) 5.844 10.593 ( -0.744 -0.430 -1.966) 2.145 10.851 ( -0.522 -0.302 -9.797) 9.815 10.927 ( -0.674 -0.389 -0.289) 0.830 10.994 ( -0.118 -0.068 -1.946) 1.951 12.186 ( 1.996 1.152 9.490) 9.765 12.272 ( -2.882 -1.664 6.207) 7.043 12.441 ( 3.111 1.796 -3.770) 5.207 12.516 ( 0.720 0.415 9.243) 9.280 12.700 ( -4.588 -2.649 -6.594) 8.459 13.097 ( 2.557 1.476 -14.230) 14.533 13.841 ( 1.419 0.819 -0.187) 1.649 13.889 ( 5.732 3.309 2.460) 7.061 13.934 ( 1.614 0.932 1.016) 2.123 14.313 ( -4.982 -2.876 11.583) 12.933 14.330 ( 1.136 0.656 -9.361) 9.452 14.554 ( 1.084 0.626 2.998) 3.249 14.593 ( 0.377 0.218 -1.133) 1.214 14.891 ( -2.429 -1.403 1.073) 3.003 14.941 ( 0.172 0.099 -1.465) 1.479 15.102 ( -1.862 -1.075 -0.011) 2.150 15.197 ( 1.781 1.028 -17.136) 17.259 15.292 ( -4.849 -2.799 -21.074) 21.806 16.371 ( 1.894 1.094 10.346) 10.575 16.394 ( 1.297 0.749 2.812) 3.186 16.607 ( 7.959 4.595 10.908) 14.263 16.851 ( -11.251 -6.495 17.032) 21.421 16.988 ( 11.722 6.768 -3.950) 14.100 17.233 ( -8.120 -4.688 -2.288) 9.651 17.554 ( 0.668 0.386 1.736) 1.900 17.634 ( 2.058 1.188 -1.336) 2.726 17.760 ( 2.959 1.708 2.218) 4.073 17.877 ( -2.443 -1.410 3.291) 4.335 17.954 ( -3.187 -1.840 -4.497) 5.810 18.075 ( -2.432 -1.404 -3.719) 4.661 ======================= Grid point 101 (18/36) ======================= q-point: ( 0.11 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.248 ( 11.513 19.941 16.836) 28.525 1.284 ( 13.523 23.423 14.320) 30.603 2.090 ( 5.494 9.516 -18.741) 21.724 2.278 ( 9.274 16.063 -26.224) 32.121 2.510 ( 23.547 40.785 32.813) 57.398 2.949 ( 4.719 8.174 9.844) 13.638 3.178 ( 9.303 16.112 14.343) 23.492 3.276 ( 3.310 5.734 -5.360) 8.518 3.626 ( 5.823 10.086 -5.196) 12.753 3.661 ( -2.469 -4.277 2.340) 5.464 3.703 ( -5.389 -9.334 -3.279) 11.266 3.751 ( -7.056 -12.221 -1.156) 14.159 3.793 ( -3.157 -5.469 1.609) 6.517 3.873 ( -5.525 -9.569 2.670) 11.367 3.977 ( -4.481 -7.761 0.091) 8.962 4.029 ( -3.278 -5.678 0.151) 6.558 4.100 ( -5.305 -9.189 -1.287) 10.688 4.363 ( 10.461 18.120 -25.300) 32.831 4.388 ( -0.543 -0.940 2.476) 2.703 4.421 ( 2.623 4.544 -2.782) 5.939 4.605 ( 3.808 6.595 -6.402) 9.949 4.931 ( 4.490 7.777 -10.975) 14.181 5.534 ( -10.987 -19.029 3.954) 22.326 5.568 ( -11.464 -19.856 2.976) 23.120 5.715 ( -8.677 -15.029 -2.034) 17.473 5.816 ( -10.665 -18.472 -6.923) 22.424 6.047 ( -1.843 -3.192 4.211) 5.596 6.075 ( 0.382 0.661 21.279) 21.293 6.204 ( 0.066 0.113 5.919) 5.920 6.378 ( -0.264 -0.457 -5.828) 5.852 6.564 ( -1.908 -3.306 1.333) 4.043 6.611 ( -0.904 -1.565 0.881) 2.011 6.900 ( 1.699 2.943 6.237) 7.103 7.028 ( 4.029 6.978 9.512) 12.466 7.061 ( 1.352 2.342 2.119) 3.436 7.334 ( 1.067 1.848 -2.255) 3.104 7.558 ( 7.672 13.289 -2.858) 15.609 7.725 ( 5.859 10.148 -1.211) 11.780 7.750 ( 1.940 3.360 -12.731) 13.309 7.892 ( -1.481 -2.566 -10.282) 10.701 8.301 ( -1.990 -3.447 7.262) 8.281 8.427 ( 1.805 3.126 0.590) 3.658 8.454 ( 2.013 3.487 -0.387) 4.045 9.110 ( -0.141 -0.244 -23.914) 23.916 9.322 ( -4.639 -8.035 4.632) 10.370 9.337 ( -0.911 -1.578 10.351) 10.511 9.377 ( -0.871 -1.509 -1.736) 2.459 9.535 ( -0.785 -1.359 0.406) 1.621 9.578 ( -2.853 -4.941 15.270) 16.301 9.638 ( -1.404 -2.432 17.072) 17.301 10.230 ( -4.119 -7.134 -5.408) 9.855 10.292 ( -3.185 -5.517 -1.672) 6.587 10.363 ( -2.447 -4.239 2.022) 5.296 10.394 ( -2.684 -4.650 -10.636) 11.914 10.493 ( -1.530 -2.649 -7.441) 8.046 10.688 ( -0.761 -1.318 -7.053) 7.215 10.825 ( -3.323 -5.756 0.594) 6.673 10.970 ( -1.003 -1.738 0.804) 2.162 10.974 ( -0.928 -1.608 -7.902) 8.117 11.019 ( -0.416 -0.720 -1.082) 1.365 12.098 ( 0.399 0.692 2.090) 2.238 12.246 ( 4.265 7.388 -4.137) 9.481 12.343 ( -0.709 -1.228 8.981) 9.092 12.606 ( -1.107 -1.917 10.126) 10.365 12.733 ( 2.539 4.397 -6.361) 8.139 12.932 ( 5.629 9.749 -1.992) 11.432 13.444 ( -4.089 -7.083 -0.613) 8.202 13.552 ( 5.827 10.093 -3.356) 12.128 13.928 ( -2.300 -3.984 2.661) 5.315 14.084 ( 1.708 2.958 -3.341) 4.778 14.423 ( 2.496 4.323 1.713) 5.278 14.496 ( 2.460 4.260 -1.271) 5.081 14.683 ( 0.447 0.774 4.832) 4.914 15.067 ( -3.300 -5.715 0.035) 6.600 15.155 ( -1.558 -2.698 -4.548) 5.513 15.241 ( -2.129 -3.687 0.666) 4.309 15.314 ( -1.658 -2.872 -2.119) 3.935 15.385 ( 2.697 4.671 -33.242) 33.677 16.180 ( 0.145 0.251 3.816) 3.827 16.290 ( 1.268 2.196 3.730) 4.510 16.317 ( 2.056 3.561 -1.621) 4.420 16.423 ( 3.854 6.676 -1.568) 7.866 17.388 ( -1.052 -1.822 2.058) 2.943 17.430 ( -1.101 -1.907 1.383) 2.600 17.451 ( 1.194 2.068 0.709) 2.491 17.494 ( 1.480 2.563 -0.955) 3.110 17.706 ( -1.823 -3.158 14.174) 14.635 18.018 ( -3.976 -6.886 11.369) 13.874 18.105 ( -0.932 -1.615 3.653) 4.102 18.487 ( -5.462 -9.461 -0.265) 10.927 ======================= Grid point 102 (19/36) ======================= q-point: ( 0.22 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.686 ( 17.025 14.791 11.379) 25.260 1.795 ( 17.227 21.007 8.139) 28.360 2.318 ( 10.163 6.886 -13.447) 18.208 2.619 ( 11.133 14.073 -26.647) 32.125 3.134 ( 5.203 4.274 5.287) 8.561 3.271 ( -2.881 -1.806 3.990) 5.243 3.303 ( -1.549 0.287 3.985) 4.285 3.358 ( -2.595 -6.191 -3.074) 7.384 3.452 ( -0.947 0.100 3.835) 3.952 3.476 ( 3.069 4.446 5.292) 7.562 3.548 ( 0.805 -5.100 1.981) 5.530 3.650 ( 6.600 9.095 11.726) 16.242 3.715 ( -5.076 -2.972 3.247) 6.718 3.814 ( -6.879 0.391 -0.470) 6.906 3.896 ( -0.787 -7.280 0.149) 7.324 3.973 ( 1.151 -3.414 -0.964) 3.730 4.207 ( 16.952 20.709 -1.414) 26.800 4.376 ( 0.494 -1.623 6.053) 6.286 4.441 ( 0.946 0.272 14.273) 14.307 4.679 ( -1.601 0.522 -5.602) 5.849 4.906 ( 17.710 20.462 -27.078) 38.283 4.976 ( -5.020 -3.148 -7.580) 9.621 5.109 ( -11.765 -13.843 2.176) 18.298 5.186 ( -10.190 -16.211 1.657) 19.219 5.370 ( -13.353 -9.132 -7.760) 17.941 5.531 ( -3.380 -2.717 -11.759) 12.533 6.010 ( -4.108 -1.629 8.260) 9.368 6.111 ( 2.218 2.444 16.233) 16.566 6.189 ( 0.652 -1.717 8.051) 8.258 6.340 ( -3.386 -2.316 -4.532) 6.113 6.505 ( -0.326 -4.021 -2.639) 4.821 6.563 ( -4.009 0.432 -4.156) 5.790 6.919 ( -2.438 0.863 3.689) 4.505 7.060 ( -0.235 -1.527 0.744) 1.715 7.203 ( 8.055 -1.482 0.879) 8.237 7.327 ( -2.364 1.618 -0.583) 2.923 7.734 ( 1.306 8.545 -1.746) 8.819 7.825 ( 2.969 3.116 -1.445) 4.540 7.844 ( 0.112 6.797 -3.357) 7.582 8.087 ( 15.834 6.722 -6.177) 18.277 8.204 ( -4.577 -2.241 10.630) 11.788 8.517 ( 4.551 2.695 1.079) 5.398 8.552 ( 4.119 4.699 -1.016) 6.331 9.011 ( -5.532 -7.154 -13.871) 16.559 9.138 ( -6.687 -7.120 2.878) 10.183 9.299 ( -1.980 -3.082 5.480) 6.592 9.319 ( -1.100 -4.284 0.410) 4.442 9.426 ( -5.741 -5.851 13.460) 15.760 9.510 ( -1.866 -2.533 -0.735) 3.231 9.561 ( -3.313 -4.180 13.449) 14.468 10.082 ( -5.283 -3.093 -5.494) 8.225 10.207 ( -0.420 -4.577 0.978) 4.699 10.266 ( -3.025 -3.941 6.215) 7.957 10.292 ( -3.347 -3.707 -10.865) 11.958 10.441 ( -1.274 -3.239 -7.089) 7.897 10.628 ( -4.832 -0.544 -3.550) 6.021 10.722 ( -4.812 0.110 -0.019) 4.813 10.906 ( -3.019 -1.635 -3.803) 5.123 10.945 ( -0.372 -3.292 -4.466) 5.561 10.992 ( -0.315 -2.441 -1.783) 3.040 12.118 ( 1.662 0.223 6.427) 6.642 12.331 ( 0.116 3.994 4.570) 6.070 12.373 ( 1.072 2.256 2.316) 3.406 12.530 ( -2.512 -3.119 7.730) 8.706 12.821 ( 4.778 1.067 -7.286) 8.778 12.957 ( -3.730 -7.263 -9.812) 12.764 13.502 ( 10.038 7.950 5.524) 13.946 13.819 ( 2.417 13.484 -5.864) 14.901 13.881 ( 1.793 1.009 2.600) 3.315 14.163 ( 5.844 0.101 -7.170) 9.251 14.518 ( 1.005 5.200 1.217) 5.434 14.564 ( -0.782 2.838 0.979) 3.102 14.590 ( -3.942 -4.931 6.277) 8.902 14.950 ( -2.128 -6.202 0.609) 6.585 15.058 ( -5.113 -1.821 -2.075) 5.810 15.171 ( -0.765 -5.139 -0.668) 5.239 15.235 ( -3.262 -3.134 -2.583) 5.209 15.414 ( -1.218 -2.388 -31.391) 31.505 16.230 ( 3.435 2.415 6.608) 7.829 16.339 ( 1.428 4.139 5.443) 6.986 16.432 ( 4.037 4.977 -0.810) 6.459 16.595 ( 7.777 7.250 -3.215) 11.107 17.227 ( -8.615 -11.591 17.745) 22.879 17.388 ( -1.642 -1.349 0.499) 2.183 17.508 ( 2.239 2.413 0.983) 3.435 17.551 ( 1.611 3.123 -0.798) 3.603 17.660 ( 0.963 -0.196 9.151) 9.204 17.938 ( -0.968 -2.098 5.667) 6.120 18.089 ( -2.285 -0.913 -5.736) 6.242 18.277 ( -7.173 -7.696 -2.329) 10.775 ======================= Grid point 103 (20/36) ======================= q-point: ( 0.33 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.135 ( 19.347 9.705 7.256) 22.828 2.290 ( 15.950 16.526 4.456) 23.395 2.573 ( 12.094 3.427 -7.416) 14.595 2.929 ( 0.616 0.690 -9.658) 9.702 2.948 ( -3.882 -3.066 -7.325) 8.839 2.997 ( -9.166 -11.187 -2.202) 14.630 3.057 ( -8.719 -9.151 -1.895) 12.781 3.164 ( -5.613 -7.849 -4.684) 10.727 3.319 ( -11.910 -5.688 -2.318) 13.400 3.487 ( -6.214 -1.447 -10.400) 12.201 3.633 ( 6.385 1.753 1.039) 6.702 3.725 ( 3.106 0.365 -1.221) 3.358 3.819 ( 6.529 -4.025 5.859) 9.651 3.950 ( 7.017 5.672 5.112) 10.370 4.100 ( 7.699 7.875 13.647) 17.537 4.222 ( 14.638 15.857 8.937) 23.358 4.360 ( 1.477 -1.143 7.397) 7.629 4.426 ( 3.022 1.637 11.653) 12.149 4.497 ( -5.678 -2.996 3.074) 7.118 4.584 ( -2.860 -4.452 -1.022) 5.389 4.697 ( -7.676 -8.265 6.526) 13.031 4.788 ( -6.880 -7.366 6.219) 11.843 5.014 ( -0.487 3.615 -2.113) 4.216 5.232 ( 1.930 10.167 -10.844) 14.990 5.492 ( -6.349 1.776 -12.027) 13.716 5.523 ( 17.010 18.671 -22.689) 33.952 5.840 ( -9.598 -1.869 3.240) 10.301 6.157 ( -4.370 -1.268 -1.224) 4.712 6.218 ( 2.847 -3.312 5.933) 7.367 6.267 ( 3.412 2.932 7.215) 8.503 6.412 ( -7.439 0.604 -0.398) 7.474 6.527 ( 1.707 -3.041 -5.590) 6.589 6.828 ( -6.359 -0.569 2.086) 6.716 6.963 ( -8.652 -5.108 -2.446) 10.341 7.249 ( 1.942 -1.983 -0.260) 2.787 7.354 ( 4.631 -2.733 -4.564) 7.052 7.788 ( 0.446 2.664 4.131) 4.935 7.913 ( 2.307 0.281 9.348) 9.633 8.029 ( 7.091 14.065 -4.710) 16.440 8.096 ( -2.150 -1.141 9.684) 9.985 8.414 ( 10.696 4.250 -7.097) 13.522 8.623 ( 3.560 2.609 1.730) 4.741 8.654 ( 0.097 2.801 -7.192) 7.719 8.817 ( -5.432 -6.007 -6.559) 10.422 8.969 ( -3.810 -5.625 3.599) 7.688 9.196 ( -1.428 -6.931 -1.836) 7.311 9.245 ( -3.832 -6.126 0.457) 7.240 9.314 ( 0.134 -2.165 16.264) 16.408 9.421 ( -3.422 -4.892 0.593) 5.999 9.453 ( -3.510 -4.009 11.978) 13.110 10.004 ( -2.255 0.711 -8.321) 8.650 10.184 ( 0.044 -2.098 6.826) 7.142 10.193 ( -0.370 -2.175 1.980) 2.964 10.227 ( -1.262 0.210 -6.821) 6.940 10.377 ( -3.136 -1.033 -4.464) 5.552 10.521 ( -7.743 2.329 -1.543) 8.231 10.651 ( -4.511 2.250 -1.027) 5.144 10.848 ( -0.871 -2.259 -6.819) 7.236 10.902 ( 0.192 -4.158 -1.909) 4.580 10.971 ( 1.145 -2.951 -2.460) 4.009 12.161 ( 2.170 1.303 8.374) 8.748 12.317 ( -3.342 -0.409 7.013) 7.779 12.429 ( 2.053 3.573 0.700) 4.180 12.498 ( 0.167 0.127 4.288) 4.293 12.759 ( -5.557 -4.570 -6.727) 9.850 12.955 ( 8.079 -6.210 -11.148) 15.104 13.751 ( 7.520 4.785 3.745) 9.668 13.862 ( 1.978 0.975 5.643) 6.059 14.018 ( -0.990 11.607 -7.095) 13.639 14.280 ( 5.691 0.634 -9.089) 10.742 14.377 ( -6.637 -5.693 10.015) 13.296 14.584 ( -2.332 4.625 0.727) 5.230 14.623 ( 0.244 4.341 -0.448) 4.371 14.884 ( 0.771 -3.836 -0.201) 3.918 14.960 ( -3.329 -1.174 -1.667) 3.904 15.108 ( -1.061 -3.782 -1.266) 4.127 15.165 ( -0.084 -2.816 -7.453) 7.967 15.320 ( -3.669 -5.886 -25.576) 26.500 16.316 ( 2.880 1.421 9.406) 9.940 16.430 ( 3.314 5.356 8.132) 10.286 16.539 ( 2.546 5.032 2.089) 6.013 16.839 ( 11.012 5.605 -3.463) 12.832 16.941 ( -8.542 -10.971 19.292) 23.780 17.304 ( -5.253 -4.424 -1.506) 7.031 17.562 ( 0.487 2.694 1.438) 3.093 17.619 ( 2.171 3.381 -1.003) 4.141 17.714 ( 3.561 1.211 3.274) 4.987 17.894 ( -1.616 -2.309 3.043) 4.147 17.995 ( -4.454 -3.802 -4.913) 7.644 18.120 ( -4.283 -2.483 -3.412) 6.013 ======================= Grid point 104 (21/36) ======================= q-point: ( 0.44 0.11 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.533 ( 2.840 -4.918 3.738) 6.799 2.595 ( 1.896 -3.283 4.814) 6.127 2.600 ( -0.096 0.167 4.766) 4.770 2.757 ( -0.609 1.055 0.248) 1.243 2.791 ( 2.827 -4.896 -4.179) 7.031 2.908 ( 2.105 -3.647 -2.828) 5.072 3.044 ( -0.144 0.249 -5.251) 5.259 3.048 ( -0.306 0.529 -4.903) 4.941 3.259 ( -2.188 3.789 -15.157) 15.776 3.289 ( -1.718 2.975 -17.367) 17.703 3.702 ( 3.995 -6.920 -0.422) 8.001 3.774 ( 2.245 -3.889 -1.468) 4.724 4.016 ( 0.884 -1.531 5.421) 5.702 4.070 ( 2.437 -4.221 6.230) 7.910 4.115 ( -0.555 0.961 5.705) 5.812 4.230 ( -0.444 0.770 3.339) 3.456 4.341 ( 1.992 -3.451 4.180) 5.775 4.414 ( 0.217 -0.375 14.058) 14.064 4.457 ( 1.974 -3.420 0.845) 4.038 4.500 ( 0.298 -0.516 11.643) 11.659 4.658 ( 1.125 -1.949 11.104) 11.330 4.931 ( -3.840 6.651 -1.396) 7.805 5.054 ( -4.341 7.519 4.373) 9.721 5.180 ( -6.271 10.861 2.592) 12.806 5.584 ( -1.749 3.030 -12.007) 12.507 5.594 ( -1.681 2.912 -7.249) 7.991 5.911 ( -2.451 4.245 -13.125) 14.011 6.010 ( -1.961 3.397 -16.161) 16.630 6.242 ( 2.967 -5.139 5.851) 8.334 6.243 ( -2.437 4.221 9.606) 10.772 6.499 ( 2.523 -4.369 -3.757) 6.291 6.511 ( -2.554 4.424 -2.847) 5.848 6.729 ( -0.421 0.729 3.398) 3.501 6.786 ( -1.710 2.962 -0.571) 3.467 7.262 ( 2.058 -3.565 -0.309) 4.128 7.383 ( 3.175 -5.500 -6.784) 9.292 7.822 ( -1.176 2.037 10.876) 11.127 7.898 ( -0.683 1.183 8.545) 8.654 8.085 ( 1.212 -2.099 10.479) 10.756 8.327 ( -2.110 3.654 -9.377) 10.282 8.361 ( -1.465 2.537 -7.212) 7.784 8.675 ( -0.981 1.700 2.393) 3.095 8.690 ( 1.290 -2.235 -12.517) 12.780 8.751 ( -0.667 1.155 -0.838) 1.575 8.911 ( 1.898 -3.287 4.487) 5.877 9.135 ( 1.437 -2.490 4.728) 5.534 9.185 ( 3.479 -6.026 -4.260) 8.158 9.292 ( 2.829 -4.899 0.678) 5.698 9.373 ( 0.589 -1.020 18.418) 18.456 9.377 ( 0.369 -0.640 7.521) 7.557 9.994 ( -1.021 1.768 -10.475) 10.672 10.158 ( 0.980 -1.697 9.943) 10.135 10.192 ( 0.832 -1.441 -7.989) 8.160 10.238 ( -1.775 3.074 1.969) 4.059 10.337 ( -1.493 2.585 -1.665) 3.419 10.444 ( -3.730 6.461 -1.666) 7.644 10.620 ( -1.570 2.719 -1.679) 3.560 10.831 ( 0.956 -1.655 -9.676) 9.863 10.880 ( 2.323 -4.023 0.619) 4.686 10.967 ( 1.592 -2.757 -2.464) 4.026 12.203 ( -0.096 0.167 10.519) 10.521 12.265 ( -0.903 1.563 4.526) 4.873 12.485 ( -1.312 2.272 -3.889) 4.691 12.498 ( 1.218 -2.110 8.769) 9.102 12.673 ( -0.076 0.131 -6.973) 6.974 12.998 ( 5.510 -9.544 -11.039) 15.598 13.823 ( 0.180 -0.311 2.505) 2.530 13.926 ( 0.357 -0.619 6.085) 6.127 14.057 ( -4.498 7.790 -6.508) 11.103 14.277 ( 0.345 -0.597 10.337) 10.360 14.340 ( -0.138 0.238 -9.181) 9.185 14.577 ( -1.920 3.326 1.194) 4.022 14.651 ( -2.303 3.990 0.143) 4.609 14.861 ( 0.798 -1.383 1.112) 1.946 14.943 ( -0.015 0.026 -1.302) 1.302 15.076 ( 0.775 -1.343 -0.171) 1.560 15.187 ( 1.843 -3.192 -27.166) 27.415 15.209 ( 2.193 -3.799 -10.374) 11.264 16.347 ( 0.210 -0.363 9.627) 9.636 16.504 ( -3.838 6.647 4.378) 8.836 16.658 ( 1.650 -2.858 17.794) 18.097 16.709 ( 1.850 -3.204 10.990) 11.596 17.105 ( 0.171 -0.296 -3.383) 3.401 17.111 ( 1.371 -2.375 -4.107) 4.939 17.580 ( -1.179 2.042 1.514) 2.802 17.666 ( -1.076 1.863 -1.758) 2.779 17.772 ( 0.507 -0.878 1.848) 2.108 17.853 ( 0.291 -0.505 3.554) 3.601 17.922 ( 0.725 -1.255 -3.577) 3.859 18.068 ( -0.313 0.542 -4.231) 4.277 ======================= Grid point 112 (22/36) ======================= q-point: ( 0.22 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.998 ( 8.965 15.528 8.865) 20.001 2.234 ( 11.993 20.773 6.031) 24.734 2.467 ( 4.428 7.669 -9.327) 12.861 2.903 ( 6.839 11.846 -21.541) 25.517 3.002 ( -9.770 -16.923 2.217) 19.666 3.010 ( -7.193 -12.459 -1.209) 14.437 3.098 ( -6.934 -12.010 -1.141) 13.915 3.159 ( -4.916 -8.515 -4.321) 10.739 3.392 ( -0.301 -0.521 -2.838) 2.901 3.539 ( 0.656 1.137 -8.103) 8.209 3.624 ( -5.151 -8.922 0.181) 10.304 3.684 ( 1.762 3.052 7.191) 8.008 3.731 ( -2.499 -4.329 -1.910) 5.351 3.897 ( 2.655 4.599 0.056) 5.311 4.059 ( 7.844 13.585 12.745) 20.212 4.167 ( 14.623 25.328 10.791) 31.173 4.349 ( -1.072 -1.856 9.604) 9.840 4.405 ( 1.740 3.013 12.475) 12.951 4.556 ( -6.153 -10.657 -0.486) 12.315 4.565 ( 1.293 2.240 3.248) 4.153 4.756 ( -9.369 -16.227 5.155) 19.434 4.780 ( -4.652 -8.057 7.955) 12.241 5.021 ( 4.519 7.827 -2.002) 9.257 5.318 ( 0.919 1.591 -13.815) 13.937 5.454 ( 14.405 24.950 -23.930) 37.451 5.557 ( 2.057 3.564 -15.979) 16.500 5.974 ( -2.272 -3.936 7.857) 9.077 6.088 ( -2.382 -4.126 9.767) 10.867 6.230 ( 4.420 7.656 9.370) 12.882 6.287 ( -2.420 -4.192 -4.621) 6.692 6.393 ( -3.029 -5.246 -1.893) 6.347 6.562 ( -0.539 -0.934 -6.688) 6.774 6.885 ( -2.009 -3.479 1.097) 4.164 7.059 ( -2.014 -3.489 -5.587) 6.888 7.150 ( -0.470 -0.814 4.286) 4.388 7.308 ( -1.599 -2.769 -0.614) 3.255 7.824 ( 1.143 1.980 6.523) 6.913 7.857 ( 2.154 3.730 3.355) 5.460 8.105 ( 6.001 10.394 -4.492) 12.815 8.117 ( -1.897 -3.286 9.629) 10.349 8.277 ( 6.233 10.797 -6.307) 13.971 8.596 ( 2.908 5.036 1.353) 5.971 8.673 ( 3.950 6.841 -1.422) 8.027 8.834 ( -5.484 -9.499 -9.855) 14.745 8.981 ( -4.479 -7.758 1.299) 9.052 9.165 ( -4.547 -7.875 -5.186) 10.469 9.239 ( -3.730 -6.461 3.029) 8.052 9.307 ( -2.311 -4.002 17.317) 17.923 9.425 ( -3.188 -5.521 0.502) 6.395 9.461 ( -2.975 -5.153 11.823) 13.235 10.042 ( -0.495 -0.858 -7.632) 7.696 10.157 ( -0.333 -0.577 -0.579) 0.883 10.187 ( -1.925 -3.334 10.158) 10.863 10.242 ( -0.035 -0.061 -8.341) 8.342 10.404 ( -0.352 -0.610 -6.109) 6.149 10.617 ( -0.160 -0.277 -1.910) 1.937 10.734 ( -0.056 -0.096 -1.100) 1.106 10.839 ( -2.625 -4.547 0.821) 5.314 10.889 ( -1.391 -2.409 -8.667) 9.103 10.909 ( -2.719 -4.709 -1.600) 5.668 12.146 ( 1.330 2.303 7.947) 8.381 12.382 ( -0.952 -1.649 5.340) 5.669 12.385 ( 1.063 1.841 8.941) 9.190 12.532 ( 1.171 2.028 -3.539) 4.243 12.799 ( -3.945 -6.833 -7.951) 11.201 12.800 ( -1.005 -1.740 -7.057) 7.337 13.707 ( 5.796 10.039 6.186) 13.140 13.847 ( -0.044 -0.076 5.124) 5.124 14.137 ( 6.371 11.035 -11.111) 16.905 14.179 ( 1.408 2.438 -7.695) 8.194 14.412 ( -4.679 -8.104 9.402) 13.265 14.643 ( 2.977 5.156 -0.339) 5.964 14.667 ( 2.779 4.813 -1.279) 5.703 14.830 ( -2.585 -4.477 -0.513) 5.195 15.002 ( -2.131 -3.691 -4.355) 6.093 15.075 ( -2.102 -3.641 0.983) 4.317 15.156 ( -2.380 -4.123 -2.439) 5.349 15.319 ( -3.797 -6.577 -27.393) 28.427 16.299 ( 2.366 4.098 9.810) 10.892 16.407 ( 1.789 3.098 9.844) 10.474 16.580 ( 4.560 7.897 -2.416) 9.434 16.748 ( 4.637 8.031 -4.227) 10.191 16.956 ( -7.874 -13.638 21.867) 26.948 17.328 ( -2.916 -5.050 -1.407) 5.998 17.576 ( 2.117 3.666 0.595) 4.275 17.622 ( 2.179 3.775 -1.150) 4.508 17.680 ( 1.090 1.889 4.619) 5.108 17.895 ( -1.368 -2.369 2.541) 3.733 18.018 ( -3.212 -5.564 -4.446) 7.813 18.150 ( -2.565 -4.443 -3.404) 6.157 ======================= Grid point 113 (23/36) ======================= q-point: ( 0.33 0.22 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 162 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.314 ( 12.859 7.658 6.067) 16.149 2.558 ( 4.502 5.689 4.212) 8.389 2.619 ( 4.762 -0.405 -3.069) 5.680 2.674 ( -6.928 -10.091 1.959) 12.396 2.798 ( -2.178 -4.679 2.023) 5.543 2.861 ( -4.628 -8.841 -2.261) 10.233 3.016 ( 1.859 2.097 -7.451) 7.961 3.210 ( -3.336 5.207 -10.609) 12.280 3.254 ( -3.520 3.371 -9.501) 10.678 3.455 ( -7.690 -2.401 -11.256) 13.842 3.520 ( 3.462 -10.283 -3.222) 11.319 3.659 ( 2.931 -6.462 -7.637) 10.425 3.870 ( 10.191 7.383 5.654) 13.796 4.056 ( 7.712 5.727 -0.423) 9.615 4.126 ( -7.038 -6.932 7.074) 12.150 4.235 ( -3.245 -4.795 4.621) 7.408 4.305 ( -1.804 -5.423 2.002) 6.055 4.368 ( -0.920 -4.910 3.300) 5.987 4.445 ( -2.184 -2.280 10.950) 11.396 4.520 ( -3.339 -3.854 18.580) 19.267 4.627 ( -0.019 -1.787 21.190) 21.265 4.941 ( 14.669 23.403 5.181) 28.102 5.275 ( -5.468 13.188 -7.434) 16.096 5.423 ( 3.839 7.609 -10.595) 13.597 5.535 ( -2.025 4.379 -8.708) 9.955 5.788 ( -9.704 -0.235 -1.087) 9.767 5.902 ( 7.686 9.482 -12.004) 17.120 6.055 ( 0.474 -7.054 3.124) 7.729 6.162 ( -2.337 -0.542 -4.082) 4.735 6.344 ( 4.759 -5.169 -1.495) 7.183 6.405 ( -1.982 6.256 1.034) 6.643 6.573 ( 1.841 9.567 -3.648) 10.403 6.772 ( -4.082 -5.214 0.644) 6.653 6.909 ( -9.272 -1.848 -4.381) 10.420 7.156 ( 3.608 -6.167 1.414) 7.284 7.260 ( 1.831 -5.362 -2.344) 6.132 7.862 ( -0.050 3.697 10.949) 11.557 7.917 ( 0.806 0.378 10.001) 10.040 8.056 ( -0.873 -1.713 10.466) 10.641 8.294 ( 5.925 9.294 -6.584) 12.838 8.458 ( 0.049 -0.790 -8.919) 8.954 8.668 ( -1.574 1.808 -10.045) 10.327 8.709 ( 1.904 4.495 0.601) 4.919 8.797 ( -0.294 4.739 -1.206) 4.899 8.857 ( -1.340 -4.578 2.049) 5.191 9.038 ( 2.278 -8.266 -4.414) 9.643 9.089 ( -2.145 -8.254 2.716) 8.950 9.213 ( -2.240 -8.036 1.005) 8.403 9.344 ( -0.024 -1.738 13.782) 13.892 9.373 ( -1.627 -3.274 13.255) 13.750 10.040 ( -1.100 2.528 -10.188) 10.554 10.137 ( -0.507 -1.717 12.085) 12.217 10.151 ( 1.076 -2.247 -10.002) 10.307 10.297 ( 1.037 5.476 0.435) 5.590 10.408 ( -1.376 3.725 -2.493) 4.689 10.599 ( -4.807 4.865 -2.109) 7.157 10.697 ( -4.125 1.893 -0.947) 4.637 10.773 ( 2.099 -5.427 -0.863) 5.882 10.805 ( -1.174 -4.400 -5.398) 7.062 10.877 ( 3.097 -5.845 -3.429) 7.451 12.198 ( 1.444 1.843 8.601) 8.913 12.328 ( -3.460 1.590 5.557) 6.736 12.433 ( 3.044 -2.001 7.421) 8.267 12.550 ( -2.191 3.682 -4.037) 5.886 12.689 ( -2.369 -1.960 -7.627) 8.224 12.791 ( 5.090 -8.520 -6.720) 11.986 13.836 ( -0.196 2.838 4.949) 5.708 13.884 ( 3.844 1.129 6.396) 7.547 14.191 ( -3.304 4.602 -4.695) 7.358 14.265 ( 0.692 -2.246 3.788) 4.458 14.327 ( 1.272 0.687 -7.406) 7.546 14.697 ( -3.216 5.271 -1.319) 6.314 14.733 ( -1.148 7.568 -1.899) 7.887 14.827 ( 1.866 -1.628 -0.216) 2.486 14.940 ( 0.169 -0.366 -4.909) 4.925 15.036 ( 1.861 -3.215 -2.198) 4.316 15.092 ( 0.632 -3.831 -5.687) 6.886 15.165 ( -3.551 -8.976 -21.712) 23.761 16.368 ( -0.198 3.847 12.585) 13.161 16.501 ( 7.041 1.630 14.341) 16.060 16.677 ( -5.688 0.478 9.524) 11.104 16.713 ( -3.254 -2.044 7.451) 8.384 16.946 ( 10.619 3.557 -4.747) 12.163 17.173 ( -6.568 -8.130 -3.822) 11.128 17.631 ( -0.670 3.777 1.109) 3.993 17.702 ( 1.181 4.657 -1.665) 5.085 17.730 ( 2.841 0.093 2.320) 3.669 17.848 ( -0.804 -2.042 2.845) 3.594 17.906 ( -2.416 -4.659 -2.786) 5.942 18.084 ( -1.453 -1.186 -4.472) 4.850 ======================= Grid point 122 (24/36) ======================= q-point: ( 0.33 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.411 ( 0.000 0.000 4.420) 4.420 2.540 ( -1.340 -2.320 5.208) 5.857 2.540 ( 1.340 2.320 5.208) 5.857 2.650 ( -0.000 -0.000 -4.819) 4.819 2.762 ( -0.372 -0.644 -1.484) 1.660 2.762 ( 0.372 0.644 -1.484) 1.660 3.191 ( -3.364 -5.827 -3.600) 7.632 3.191 ( 3.364 5.827 -3.600) 7.632 3.262 ( -0.000 -0.000 -0.010) 0.010 3.438 ( -2.605 -4.513 -14.336) 15.253 3.438 ( 2.605 4.513 -14.336) 15.253 3.530 ( -0.000 -0.000 -14.125) 14.125 4.020 ( -2.149 -3.723 5.769) 7.194 4.020 ( 2.149 3.723 5.769) 7.194 4.102 ( -0.000 -0.000 2.115) 2.115 4.197 ( 0.000 0.000 -1.611) 1.611 4.219 ( -1.607 -2.784 -2.200) 3.895 4.219 ( 1.607 2.784 -2.200) 3.895 4.496 ( -0.012 -0.021 24.327) 24.327 4.496 ( 0.012 0.021 24.327) 24.327 4.587 ( -0.000 -0.000 24.127) 24.127 5.338 ( 0.000 0.000 -6.618) 6.618 5.384 ( -2.176 -3.769 -9.055) 10.047 5.384 ( 2.176 3.769 -9.055) 10.047 5.753 ( -2.783 -4.820 -1.269) 5.708 5.753 ( 2.783 4.820 -1.269) 5.708 5.835 ( -0.000 -0.000 5.139) 5.139 6.075 ( -2.845 -4.927 -4.001) 6.955 6.075 ( 2.845 4.927 -4.001) 6.955 6.325 ( -0.000 -0.000 -12.963) 12.963 6.594 ( -5.794 -10.035 0.970) 11.628 6.594 ( 5.794 10.035 0.970) 11.628 6.800 ( -4.714 -8.165 -6.094) 11.226 6.800 ( 4.714 8.165 -6.094) 11.226 7.080 ( -0.000 -0.000 3.694) 3.694 7.189 ( -0.000 -0.000 -0.512) 0.512 7.914 ( -0.635 -1.099 12.066) 12.132 7.914 ( 0.635 1.099 12.066) 12.132 8.038 ( -0.000 -0.000 11.520) 11.520 8.403 ( -1.588 -2.751 -7.701) 8.331 8.403 ( 1.588 2.751 -7.701) 8.330 8.752 ( -0.000 -0.000 -16.418) 16.418 8.795 ( -0.145 -0.251 1.805) 1.828 8.795 ( 0.145 0.250 1.805) 1.828 8.906 ( -1.020 -1.766 -1.443) 2.498 8.906 ( 1.020 1.766 -1.443) 2.498 8.964 ( 0.000 0.000 2.134) 2.134 9.080 ( -0.000 -0.000 -2.332) 2.332 9.334 ( -0.288 -0.499 15.476) 15.487 9.334 ( 0.288 0.499 15.476) 15.487 10.098 ( -1.422 -2.463 -11.875) 12.211 10.098 ( 1.422 2.463 -11.875) 12.211 10.121 ( -0.000 -0.000 13.829) 13.829 10.371 ( -0.000 -0.000 2.234) 2.234 10.480 ( -0.000 -0.000 -1.965) 1.965 10.684 ( -0.413 -0.715 0.244) 0.861 10.684 ( 0.413 0.715 0.244) 0.861 10.704 ( -0.000 -0.000 -7.519) 7.519 10.771 ( -1.484 -2.570 -2.881) 4.135 10.771 ( 1.484 2.570 -2.881) 4.135 12.219 ( -0.000 -0.000 8.023) 8.023 12.378 ( -1.489 -2.578 5.908) 6.616 12.378 ( 1.489 2.578 5.908) 6.616 12.640 ( -2.761 -4.781 -3.947) 6.787 12.640 ( 2.761 4.781 -3.947) 6.787 12.675 ( 0.000 0.000 -8.876) 8.876 13.880 ( -0.760 -1.316 6.174) 6.359 13.880 ( 0.760 1.316 6.174) 6.359 14.209 ( -0.000 -0.000 10.882) 10.882 14.300 ( -1.529 -2.648 -8.994) 9.499 14.300 ( 1.529 2.648 -8.994) 9.499 14.779 ( -1.386 -2.400 0.516) 2.819 14.779 ( 1.386 2.400 0.516) 2.819 14.929 ( -3.117 -5.399 -8.896) 10.863 14.929 ( 3.117 5.399 -8.896) 10.863 14.984 ( -0.000 -0.000 1.214) 1.214 14.997 ( -0.000 -0.000 -24.105) 24.105 15.048 ( -0.000 -0.000 -1.231) 1.231 16.450 ( -0.000 -0.000 16.726) 16.726 16.527 ( -1.695 -2.936 16.075) 16.429 16.527 ( 1.695 2.936 16.075) 16.429 16.836 ( -0.000 -0.000 -2.805) 2.805 17.014 ( -2.599 -4.502 -5.200) 7.353 17.014 ( 2.599 4.502 -5.200) 7.353 17.703 ( -1.408 -2.439 1.396) 3.143 17.703 ( 1.408 2.439 1.396) 3.143 17.805 ( -2.506 -4.340 -2.463) 5.584 17.805 ( 2.506 4.340 -2.463) 5.584 17.825 ( 0.000 0.000 4.272) 4.272 18.072 ( -0.000 -0.000 -4.821) 4.821 ======================= Grid point 182 (25/36) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( -0.000 0.000 -29.285) 29.285 1.307 ( -0.000 0.000 -29.285) 29.285 1.307 ( 0.000 -0.000 29.285) 29.285 1.307 ( -0.000 -0.000 29.285) 29.285 2.662 ( 0.000 0.000 -62.215) 62.215 2.662 ( 0.000 0.000 62.215) 62.215 3.000 ( 0.000 -0.000 -9.275) 9.275 3.000 ( -0.000 -0.000 -9.275) 9.275 3.000 ( -0.000 -0.000 9.275) 9.275 3.000 ( -0.000 -0.000 9.275) 9.275 3.852 ( 0.000 0.000 -9.704) 9.704 3.852 ( 0.000 -0.000 9.704) 9.704 4.163 ( -0.000 0.000 -0.616) 0.616 4.163 ( 0.000 0.000 -0.616) 0.616 4.163 ( -0.000 0.000 0.616) 0.616 4.163 ( 0.000 0.000 0.616) 0.616 4.307 ( 0.000 -0.000 -15.765) 15.765 4.307 ( -0.000 0.000 15.765) 15.765 4.409 ( 0.000 0.000 -0.740) 0.740 4.409 ( 0.000 0.000 -0.740) 0.740 4.409 ( -0.000 0.000 0.740) 0.740 4.409 ( 0.000 0.000 0.740) 0.740 6.138 ( 0.000 0.000 -14.862) 14.862 6.138 ( 0.000 0.000 14.862) 14.862 6.218 ( 0.000 -0.000 -1.372) 1.372 6.218 ( 0.000 0.000 1.372) 1.372 6.255 ( 0.000 0.000 -1.828) 1.828 6.255 ( 0.000 0.000 -1.828) 1.828 6.255 ( -0.000 0.000 1.828) 1.828 6.255 ( -0.000 0.000 1.828) 1.828 6.914 ( 0.000 0.000 -2.606) 2.606 6.914 ( -0.000 -0.000 -2.606) 2.606 6.914 ( -0.000 -0.000 2.606) 2.606 6.914 ( 0.000 -0.000 2.606) 2.606 7.031 ( 0.000 -0.000 -14.050) 14.050 7.031 ( 0.000 0.000 14.050) 14.050 7.296 ( 0.000 0.000 -16.975) 16.975 7.296 ( 0.000 -0.000 16.975) 16.975 7.657 ( 0.000 0.000 -10.904) 10.904 7.657 ( -0.000 0.000 10.904) 10.904 8.373 ( 0.000 -0.000 -0.675) 0.675 8.373 ( -0.000 -0.000 -0.675) 0.675 8.373 ( 0.000 0.000 0.675) 0.675 8.373 ( 0.000 0.000 0.675) 0.675 9.501 ( -0.000 0.000 -4.937) 4.937 9.501 ( 0.000 0.000 -4.937) 4.937 9.501 ( 0.000 0.000 4.937) 4.937 9.501 ( -0.000 0.000 4.937) 4.937 10.144 ( 0.000 0.000 -20.949) 20.949 10.144 ( 0.000 0.000 20.949) 20.949 10.159 ( 0.000 0.000 -24.274) 24.274 10.159 ( 0.000 0.000 24.274) 24.274 10.441 ( 0.000 0.000 -3.163) 3.163 10.441 ( 0.000 0.000 -3.163) 3.163 10.441 ( 0.000 0.000 3.163) 3.163 10.441 ( -0.000 0.000 3.163) 3.163 11.005 ( -0.000 0.000 -0.729) 0.729 11.005 ( 0.000 0.000 -0.729) 0.729 11.005 ( -0.000 -0.000 0.729) 0.729 11.005 ( 0.000 0.000 0.729) 0.729 11.948 ( 0.000 0.000 -3.734) 3.734 11.948 ( 0.000 0.000 3.734) 3.734 12.538 ( -0.000 0.000 -1.473) 1.473 12.538 ( -0.000 -0.000 -1.473) 1.473 12.538 ( -0.000 -0.000 1.473) 1.473 12.538 ( -0.000 0.000 1.473) 1.473 13.933 ( 0.000 0.000 -2.722) 2.722 13.933 ( -0.000 -0.000 2.722) 2.722 14.033 ( 0.000 -0.000 -2.487) 2.487 14.033 ( -0.000 0.000 2.487) 2.487 14.344 ( 0.000 -0.000 -2.104) 2.104 14.344 ( 0.000 -0.000 -2.104) 2.104 14.344 ( 0.000 -0.000 2.104) 2.104 14.344 ( -0.000 0.000 2.104) 2.104 15.336 ( 0.000 -0.000 -1.031) 1.031 15.336 ( -0.000 0.000 -1.031) 1.031 15.336 ( 0.000 0.000 1.031) 1.031 15.336 ( 0.000 0.000 1.031) 1.031 16.272 ( 0.000 0.000 -0.979) 0.979 16.272 ( 0.000 -0.000 -0.979) 0.979 16.272 ( 0.000 0.000 0.979) 0.979 16.272 ( 0.000 -0.000 0.979) 0.979 17.421 ( 0.000 0.000 -0.593) 0.593 17.421 ( 0.000 0.000 -0.593) 0.593 17.421 ( -0.000 0.000 0.593) 0.593 17.421 ( -0.000 0.000 0.593) 0.593 17.808 ( 0.000 0.000 -8.183) 8.183 17.808 ( 0.000 0.000 8.183) 8.183 18.801 ( 0.000 0.000 -4.217) 4.217 18.801 ( 0.000 -0.000 4.217) 4.217 ======================= Grid point 184 (26/36) ======================= q-point: ( 0.11 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.440 ( 10.229 5.906 -17.457) 21.077 1.440 ( 10.229 5.906 17.457) 21.077 1.471 ( 12.865 7.428 -19.847) 24.791 1.471 ( 12.865 7.428 19.847) 24.791 2.872 ( 17.012 9.822 -46.792) 50.749 2.872 ( 17.012 9.822 46.792) 50.749 3.050 ( 4.215 2.434 -8.881) 10.127 3.050 ( 4.215 2.434 8.881) 10.127 3.214 ( 16.752 9.672 -2.342) 19.484 3.214 ( 16.752 9.672 2.342) 19.484 3.812 ( -3.650 -2.107 -6.568) 7.804 3.812 ( -3.650 -2.107 6.568) 7.804 3.989 ( -10.755 -6.210 -1.573) 12.519 3.989 ( -10.755 -6.210 1.573) 12.519 4.079 ( -7.078 -4.086 -1.185) 8.258 4.079 ( -7.078 -4.086 1.185) 8.258 4.211 ( -7.042 -4.066 -3.932) 9.032 4.211 ( -7.042 -4.066 3.932) 9.032 4.424 ( 1.537 0.888 -0.783) 1.940 4.424 ( 1.537 0.888 0.783) 1.940 4.539 ( 7.634 4.407 -10.529) 13.732 4.539 ( 7.634 4.407 10.529) 13.732 5.956 ( -16.530 -9.544 -3.793) 19.460 5.956 ( -16.530 -9.544 3.793) 19.460 5.992 ( -17.976 -10.379 -2.836) 20.950 5.992 ( -17.976 -10.379 2.836) 20.950 6.198 ( 0.642 0.371 -8.662) 8.694 6.198 ( 0.642 0.371 8.662) 8.694 6.254 ( 1.458 0.842 -0.938) 1.927 6.254 ( 1.458 0.842 0.938) 1.927 6.792 ( -10.498 -6.061 -2.656) 12.410 6.792 ( -10.498 -6.061 2.656) 12.410 7.011 ( 4.466 2.579 -5.513) 7.550 7.011 ( 4.466 2.579 5.513) 7.550 7.103 ( 6.357 3.670 -3.910) 8.317 7.103 ( 6.357 3.670 3.910) 8.317 7.389 ( 8.266 4.773 -10.763) 14.386 7.389 ( 8.266 4.773 10.763) 14.386 7.670 ( 2.154 1.243 -8.327) 8.690 7.670 ( 2.154 1.243 8.327) 8.690 8.396 ( 1.875 1.083 -0.313) 2.188 8.396 ( 1.875 1.083 0.313) 2.188 8.510 ( 7.132 4.118 -14.024) 16.263 8.510 ( 7.132 4.118 14.024) 16.263 9.461 ( -3.493 -2.017 -2.527) 4.760 9.461 ( -3.493 -2.017 2.527) 4.760 9.497 ( -0.431 -0.249 -4.891) 4.916 9.497 ( -0.431 -0.249 4.891) 4.916 10.091 ( -4.432 -2.559 -20.806) 21.426 10.091 ( -4.432 -2.559 20.806) 21.426 10.110 ( -3.628 -2.095 -19.502) 19.947 10.110 ( -3.628 -2.095 19.502) 19.947 10.412 ( -2.208 -1.275 -3.591) 4.404 10.412 ( -2.208 -1.275 3.591) 4.404 10.462 ( 0.884 0.511 -6.975) 7.049 10.462 ( 0.884 0.511 6.975) 7.049 10.943 ( -4.609 -2.661 -1.419) 5.508 10.943 ( -4.609 -2.661 1.419) 5.508 11.004 ( -0.287 -0.165 -0.745) 0.815 11.004 ( -0.287 -0.165 0.745) 0.815 12.060 ( 6.813 3.933 -1.776) 8.065 12.060 ( 6.813 3.933 1.776) 8.065 12.542 ( 0.604 0.349 -4.261) 4.318 12.542 ( 0.604 0.349 4.261) 4.318 12.673 ( 9.864 5.695 -0.328) 11.395 12.673 ( 9.864 5.695 0.328) 11.395 13.618 ( -14.649 -8.458 -5.714) 17.855 13.618 ( -14.649 -8.458 5.714) 17.855 14.021 ( -0.658 -0.380 -0.635) 0.990 14.021 ( -0.658 -0.380 0.635) 0.990 14.388 ( 3.181 1.836 -1.349) 3.912 14.388 ( 3.181 1.836 1.349) 3.912 14.661 ( 15.383 8.882 -6.868) 19.045 14.661 ( 15.383 8.882 6.868) 19.045 15.252 ( -6.598 -3.810 -1.873) 7.846 15.252 ( -6.598 -3.810 1.873) 7.846 15.313 ( -1.887 -1.089 -1.110) 2.445 15.313 ( -1.887 -1.089 1.110) 2.445 16.252 ( -0.689 -0.398 -1.266) 1.495 16.252 ( -0.689 -0.398 1.266) 1.495 16.305 ( 2.784 1.607 -0.221) 3.222 16.305 ( 2.784 1.607 0.221) 3.222 17.420 ( -0.011 -0.006 -0.670) 0.670 17.420 ( -0.011 -0.006 0.670) 0.670 17.438 ( 1.450 0.837 -0.466) 1.738 17.438 ( 1.450 0.837 0.466) 1.738 17.861 ( 3.363 1.942 -8.154) 9.032 17.861 ( 3.363 1.942 8.154) 9.032 18.636 ( -12.233 -7.063 -3.196) 14.483 18.636 ( -12.233 -7.063 3.196) 14.483 ======================= Grid point 186 (27/36) ======================= q-point: ( 0.22 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.739 ( 14.548 8.399 -4.755) 17.459 1.739 ( 14.548 8.399 4.755) 17.459 1.858 ( 18.741 10.820 -9.569) 23.662 1.858 ( 18.741 10.820 9.569) 23.662 3.185 ( 6.976 4.027 -7.718) 11.156 3.185 ( 6.976 4.027 7.718) 11.156 3.382 ( 20.187 11.655 -20.965) 31.351 3.382 ( 20.187 11.655 20.965) 31.351 3.507 ( -2.869 -1.657 -2.799) 4.337 3.507 ( -2.869 -1.657 2.799) 4.337 3.679 ( -7.443 -4.297 -2.228) 8.878 3.679 ( -7.443 -4.297 2.228) 8.878 3.854 ( -9.706 -5.604 -1.285) 11.281 3.854 ( -9.706 -5.604 1.285) 11.281 3.921 ( 15.466 8.930 -11.833) 21.424 3.921 ( 15.466 8.930 11.833) 21.424 4.057 ( -3.210 -1.854 -0.732) 3.779 4.057 ( -3.210 -1.854 0.732) 3.779 4.473 ( 2.154 1.244 -4.651) 5.274 4.473 ( 2.154 1.244 4.651) 5.274 4.714 ( 6.553 3.783 -14.542) 16.393 4.714 ( 6.553 3.783 14.542) 16.393 5.484 ( -21.373 -12.340 -6.835) 25.609 5.484 ( -21.373 -12.340 6.835) 25.609 5.553 ( -17.831 -10.295 -2.977) 20.804 5.553 ( -17.831 -10.295 2.977) 20.804 6.214 ( -1.019 -0.589 -8.360) 8.442 6.214 ( -1.019 -0.589 8.360) 8.442 6.291 ( 2.062 1.190 -1.107) 2.625 6.291 ( 2.062 1.190 1.107) 2.625 6.573 ( -7.482 -4.319 -0.883) 8.684 6.573 ( -7.482 -4.319 0.883) 8.684 7.057 ( -0.593 -0.343 -8.979) 9.005 7.057 ( -0.593 -0.343 8.979) 9.005 7.203 ( 2.436 1.406 -2.649) 3.864 7.203 ( 2.436 1.406 2.649) 3.864 7.608 ( 7.448 4.300 -4.175) 9.560 7.608 ( 7.448 4.300 4.175) 9.560 7.807 ( 10.339 5.969 -3.230) 12.367 7.807 ( 10.339 5.969 3.230) 12.367 8.450 ( 1.914 1.105 -3.186) 3.877 8.450 ( 1.914 1.105 3.186) 3.877 8.615 ( 2.211 1.276 -19.663) 19.828 8.615 ( 2.211 1.276 19.663) 19.828 9.338 ( -6.626 -3.825 -2.226) 7.968 9.338 ( -6.626 -3.825 2.226) 7.968 9.474 ( -1.702 -0.983 -4.789) 5.176 9.474 ( -1.702 -0.983 4.789) 5.176 9.949 ( -7.175 -4.142 -18.625) 20.385 9.949 ( -7.175 -4.142 18.625) 20.385 10.006 ( -4.737 -2.735 -18.129) 18.936 10.006 ( -4.737 -2.735 18.129) 18.936 10.354 ( -2.456 -1.418 -3.732) 4.687 10.354 ( -2.456 -1.418 3.732) 4.687 10.462 ( -0.805 -0.465 -7.403) 7.461 10.462 ( -0.805 -0.465 7.403) 7.461 10.816 ( -5.732 -3.310 -3.977) 7.722 10.816 ( -5.732 -3.310 3.977) 7.722 10.987 ( -1.058 -0.611 -1.070) 1.624 10.987 ( -1.058 -0.611 1.070) 1.624 12.192 ( 4.212 2.432 -2.588) 5.509 12.192 ( 4.212 2.432 2.588) 5.509 12.581 ( 2.735 1.579 -11.093) 11.534 12.581 ( 2.735 1.579 11.093) 11.534 12.809 ( -1.888 -1.090 -9.147) 9.403 12.809 ( -1.888 -1.090 9.147) 9.403 13.489 ( 5.450 3.147 -3.189) 7.055 13.489 ( 5.450 3.147 3.189) 7.055 14.017 ( 0.494 0.285 -5.708) 5.736 14.017 ( 0.494 0.285 5.708) 5.736 14.467 ( 3.128 1.806 -1.193) 3.803 14.467 ( 3.128 1.806 1.193) 3.803 14.895 ( 2.667 1.540 -15.558) 15.859 14.895 ( 2.667 1.540 15.558) 15.859 15.076 ( -6.191 -3.575 -1.287) 7.264 15.076 ( -6.191 -3.575 1.287) 7.264 15.250 ( -3.259 -1.882 -0.732) 3.834 15.250 ( -3.259 -1.882 0.732) 3.834 16.282 ( 3.377 1.949 -1.155) 4.066 16.282 ( 3.377 1.949 1.155) 4.066 16.403 ( 5.600 3.233 -2.658) 6.991 16.403 ( 5.600 3.233 2.658) 6.991 17.412 ( -1.043 -0.602 -0.211) 1.223 17.412 ( -1.043 -0.602 0.211) 1.223 17.487 ( 2.564 1.481 -0.206) 2.968 17.487 ( 2.564 1.481 0.206) 2.968 17.915 ( 0.485 0.280 -8.802) 8.820 17.915 ( 0.485 0.280 8.802) 8.820 18.318 ( -13.004 -7.508 -10.632) 18.399 18.318 ( -13.004 -7.508 10.632) 18.399 ======================= Grid point 188 (28/36) ======================= q-point: ( 0.33 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.111 ( 16.650 9.613 -2.677) 19.411 2.111 ( 16.650 9.613 2.677) 19.411 2.310 ( 18.705 10.799 -7.569) 22.887 2.310 ( 18.705 10.799 7.569) 22.887 3.165 ( -13.722 -7.923 -2.149) 15.990 3.165 ( -13.722 -7.923 2.149) 15.990 3.265 ( -6.781 -3.915 -1.597) 7.991 3.265 ( -6.781 -3.915 1.597) 7.991 3.434 ( -9.174 -5.297 -0.192) 10.595 3.434 ( -9.174 -5.297 0.192) 10.595 3.658 ( -1.132 -0.654 -2.617) 2.925 3.658 ( -1.132 -0.654 2.617) 2.925 3.946 ( 9.114 5.262 -3.823) 11.197 3.946 ( 9.114 5.262 3.823) 11.197 4.058 ( 14.217 8.208 -4.109) 16.923 4.058 ( 14.217 8.208 4.109) 16.923 4.474 ( 6.737 3.890 -2.575) 8.194 4.474 ( 6.737 3.890 2.575) 8.194 4.537 ( 12.300 7.101 -5.800) 15.342 4.537 ( 12.300 7.101 5.800) 15.342 4.812 ( 3.891 2.247 -2.884) 5.339 4.812 ( 3.891 2.247 2.884) 5.339 5.047 ( -13.126 -7.578 -0.315) 15.159 5.047 ( -13.126 -7.578 0.315) 15.159 5.211 ( -8.941 -5.162 -9.913) 14.312 5.211 ( -8.941 -5.162 9.913) 14.312 6.102 ( -8.832 -5.099 -9.012) 13.609 6.102 ( -8.832 -5.099 9.012) 13.609 6.344 ( 1.789 1.033 -0.154) 2.071 6.344 ( 1.789 1.033 0.154) 2.071 6.447 ( -2.715 -1.567 -2.860) 4.244 6.447 ( -2.715 -1.567 2.860) 4.244 6.969 ( -6.721 -3.880 -7.414) 10.732 6.969 ( -6.721 -3.880 7.414) 10.732 7.260 ( 2.546 1.470 -3.556) 4.614 7.260 ( 2.546 1.470 3.556) 4.614 7.755 ( 6.598 3.810 -0.491) 7.635 7.755 ( 6.598 3.810 0.491) 7.635 8.093 ( 11.762 6.791 -11.751) 17.959 8.093 ( 11.762 6.791 11.751) 17.959 8.426 ( -4.468 -2.580 -14.361) 15.259 8.426 ( -4.468 -2.580 14.361) 15.259 8.672 ( 3.029 1.749 -8.912) 9.574 8.672 ( 3.029 1.749 8.912) 9.574 9.176 ( -6.189 -3.573 -5.789) 9.197 9.176 ( -6.189 -3.573 5.789) 9.197 9.409 ( -3.918 -2.262 -4.868) 6.646 9.409 ( -3.918 -2.262 4.868) 6.646 9.779 ( -6.394 -3.692 -17.397) 18.899 9.779 ( -6.394 -3.692 17.397) 18.899 9.915 ( -2.731 -1.577 -20.537) 20.778 9.915 ( -2.731 -1.577 20.537) 20.778 10.300 ( -1.996 -1.152 -3.191) 3.936 10.300 ( -1.996 -1.152 3.191) 3.936 10.426 ( -2.214 -1.278 -4.396) 5.085 10.426 ( -2.214 -1.278 4.396) 5.085 10.692 ( -4.294 -2.479 -6.947) 8.534 10.692 ( -4.294 -2.479 6.947) 8.534 10.962 ( -0.897 -0.518 -1.665) 1.961 10.962 ( -0.897 -0.518 1.665) 1.961 12.271 ( 2.858 1.650 -4.622) 5.679 12.271 ( 2.858 1.650 4.622) 5.679 12.623 ( -3.208 -1.852 -16.789) 17.193 12.623 ( -3.208 -1.852 16.789) 17.193 12.715 ( 0.226 0.130 -10.443) 10.447 12.715 ( 0.226 0.130 10.443) 10.447 13.709 ( 9.301 5.370 -2.703) 11.075 13.709 ( 9.301 5.370 2.703) 11.075 14.047 ( 2.016 1.164 -9.859) 10.130 14.047 ( 2.016 1.164 9.859) 10.130 14.528 ( 1.939 1.119 -1.874) 2.920 14.528 ( 1.939 1.119 1.874) 2.920 14.800 ( -6.183 -3.570 -17.035) 18.471 14.800 ( -6.183 -3.570 17.035) 18.471 15.003 ( -2.693 -1.555 -3.509) 4.689 15.003 ( -2.693 -1.555 3.509) 4.689 15.172 ( -3.034 -1.752 -0.998) 3.643 15.172 ( -3.034 -1.752 0.998) 3.643 16.379 ( 3.868 2.233 -0.544) 4.499 16.379 ( 3.868 2.233 0.544) 4.499 16.581 ( 9.682 5.590 -7.674) 13.560 16.581 ( 9.682 5.590 7.674) 13.560 17.340 ( -5.804 -3.351 -3.160) 7.409 17.340 ( -5.804 -3.351 3.160) 7.409 17.551 ( 2.655 1.533 -0.672) 3.138 17.551 ( 2.655 1.533 0.672) 3.138 17.877 ( -2.859 -1.651 -10.062) 10.590 17.877 ( -2.859 -1.651 10.062) 10.590 18.081 ( -6.687 -3.861 -8.036) 11.145 18.081 ( -6.687 -3.861 8.036) 11.145 ======================= Grid point 190 (29/36) ======================= q-point: ( 0.44 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.514 ( 17.110 9.879 -2.390) 19.901 2.514 ( 17.110 9.879 2.390) 19.901 2.692 ( 10.900 6.293 -7.422) 14.612 2.692 ( 10.900 6.293 7.422) 14.612 2.910 ( -11.707 -6.759 -1.961) 13.660 2.910 ( -11.707 -6.759 1.961) 13.660 2.976 ( -6.062 -3.500 -2.745) 7.519 2.976 ( -6.062 -3.500 2.745) 7.519 3.173 ( -12.636 -7.295 -3.905) 15.104 3.173 ( -12.636 -7.295 3.905) 15.104 3.776 ( 5.305 3.063 -1.415) 6.287 3.776 ( 5.305 3.063 1.415) 6.287 4.058 ( 6.725 3.883 -1.936) 8.003 4.058 ( 6.725 3.883 1.936) 8.003 4.307 ( -5.618 -3.244 -0.194) 6.490 4.307 ( -5.618 -3.244 0.194) 6.490 4.470 ( -1.597 -0.922 -3.134) 3.636 4.470 ( -1.597 -0.922 3.134) 3.636 4.571 ( 3.591 2.073 -3.528) 5.444 4.571 ( 3.591 2.073 3.528) 5.444 4.851 ( -0.762 -0.440 -9.171) 9.214 4.851 ( -0.762 -0.440 9.171) 9.214 5.063 ( -2.155 -1.244 -12.205) 12.456 5.063 ( -2.155 -1.244 12.205) 12.456 5.324 ( 21.983 12.692 -11.443) 27.844 5.324 ( 21.983 12.692 11.443) 27.844 5.799 ( -16.529 -9.543 -12.507) 22.819 5.799 ( -16.529 -9.543 12.507) 22.819 6.370 ( 0.913 0.527 -3.945) 4.084 6.370 ( 0.913 0.527 3.945) 4.084 6.434 ( 0.356 0.206 -6.741) 6.754 6.434 ( 0.356 0.206 6.741) 6.754 6.794 ( -5.963 -3.443 -1.892) 7.140 6.794 ( -5.963 -3.443 1.892) 7.140 7.309 ( 1.223 0.706 -3.363) 3.647 7.309 ( 1.223 0.706 3.363) 3.647 7.951 ( 9.688 5.593 -8.973) 14.341 7.951 ( 9.688 5.593 8.973) 14.341 8.191 ( -7.497 -4.329 -15.258) 17.543 8.191 ( -7.497 -4.329 15.258) 17.543 8.378 ( 4.252 2.455 -15.167) 15.942 8.378 ( 4.252 2.455 15.167) 15.942 8.714 ( -0.085 -0.049 -3.098) 3.100 8.714 ( -0.085 -0.049 3.098) 3.100 9.093 ( -0.503 -0.291 -7.840) 7.861 9.093 ( -0.503 -0.291 7.840) 7.861 9.300 ( -4.151 -2.397 -5.235) 7.098 9.300 ( -4.151 -2.397 5.235) 7.098 9.681 ( -1.770 -1.022 -17.417) 17.537 9.681 ( -1.770 -1.022 17.417) 17.537 9.873 ( -0.894 -0.516 -22.587) 22.610 9.873 ( -0.894 -0.516 22.587) 22.610 10.268 ( -0.649 -0.375 -2.950) 3.044 10.268 ( -0.649 -0.375 2.950) 3.044 10.373 ( -1.663 -0.960 -2.264) 2.968 10.373 ( -1.663 -0.960 2.264) 2.968 10.624 ( -1.420 -0.820 -8.337) 8.496 10.624 ( -1.420 -0.820 8.337) 8.496 10.949 ( -0.231 -0.133 -2.006) 2.024 10.949 ( -0.231 -0.133 2.006) 2.024 12.338 ( 2.627 1.517 -5.925) 6.656 12.338 ( 2.627 1.517 5.925) 6.656 12.500 ( -4.377 -2.527 -12.656) 13.628 12.500 ( -4.377 -2.527 12.656) 13.628 12.773 ( 1.946 1.123 -15.494) 15.656 12.773 ( 1.946 1.123 15.494) 15.656 13.853 ( 2.809 1.622 -1.727) 3.675 13.853 ( 2.809 1.622 1.727) 3.675 14.100 ( 1.757 1.014 -11.317) 11.497 14.100 ( 1.757 1.014 11.317) 11.497 14.545 ( -0.433 -0.250 -5.165) 5.189 14.545 ( -0.433 -0.250 5.165) 5.189 14.717 ( -0.605 -0.349 -17.832) 17.846 14.717 ( -0.605 -0.349 17.832) 17.846 14.926 ( -2.770 -1.599 -2.653) 4.156 14.926 ( -2.770 -1.599 2.653) 4.156 15.120 ( -1.223 -0.706 -2.567) 2.930 15.120 ( -1.223 -0.706 2.567) 2.930 16.441 ( 1.308 0.755 -0.909) 1.762 16.441 ( 1.308 0.755 0.909) 1.762 16.846 ( 12.206 7.047 -10.125) 17.354 16.846 ( 12.206 7.047 10.125) 17.354 17.131 ( -11.232 -6.485 -8.741) 15.640 17.131 ( -11.232 -6.485 8.741) 15.640 17.597 ( 1.013 0.585 -2.127) 2.427 17.597 ( 1.013 0.585 2.127) 2.427 17.842 ( 0.107 0.062 -5.584) 5.586 17.842 ( 0.107 0.062 5.584) 5.586 17.973 ( -2.801 -1.617 -5.608) 6.474 17.973 ( -2.801 -1.617 5.608) 6.474 ======================= Grid point 202 (30/36) ======================= q-point: ( 0.11 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.661 ( 8.149 14.115 -21.943) 27.333 1.661 ( 8.149 14.115 21.943) 27.333 1.724 ( 9.607 16.641 -26.345) 32.608 1.724 ( 9.607 16.641 26.345) 32.608 3.136 ( 3.400 5.889 -8.090) 10.568 3.136 ( 3.400 5.889 8.090) 10.568 3.240 ( 13.909 24.091 -27.943) 39.429 3.240 ( 13.909 24.091 27.943) 39.429 3.508 ( 5.421 9.389 -2.986) 11.246 3.508 ( 5.421 9.389 2.986) 11.246 3.712 ( -5.000 -8.661 -2.436) 10.293 3.712 ( -5.000 -8.661 2.436) 10.293 3.857 ( 1.563 2.706 -7.122) 7.777 3.857 ( 1.563 2.706 7.122) 7.777 3.943 ( -4.449 -7.706 -3.253) 9.475 3.943 ( -4.449 -7.706 3.253) 9.475 4.061 ( -5.245 -9.084 -2.148) 10.707 4.061 ( -5.245 -9.084 2.148) 10.707 4.474 ( 1.951 3.379 -5.758) 6.956 4.474 ( 1.951 3.379 5.758) 6.956 4.666 ( 4.045 7.007 -13.814) 16.009 4.666 ( 4.045 7.007 13.814) 16.009 5.628 ( -11.558 -20.020 -5.118) 23.677 5.628 ( -11.558 -20.020 5.118) 23.677 5.666 ( -11.236 -19.461 -6.556) 23.408 5.666 ( -11.236 -19.461 6.556) 23.408 6.211 ( 0.281 0.487 -9.721) 9.737 6.211 ( 0.281 0.487 9.721) 9.737 6.276 ( 0.788 1.365 -0.773) 1.756 6.276 ( 0.788 1.365 0.773) 1.756 6.626 ( -4.849 -8.399 -2.092) 9.921 6.626 ( -4.849 -8.399 2.092) 9.921 7.033 ( 0.071 0.123 -5.454) 5.456 7.033 ( 0.071 0.123 5.454) 5.456 7.224 ( 2.642 4.577 -8.432) 9.951 7.224 ( 2.642 4.577 8.432) 9.951 7.559 ( 6.357 11.011 -4.841) 13.605 7.559 ( 6.357 11.011 4.841) 13.605 7.735 ( 3.106 5.379 -3.764) 7.263 7.735 ( 3.106 5.379 3.764) 7.263 8.442 ( 1.903 3.295 -0.770) 3.882 8.442 ( 1.903 3.295 0.770) 3.882 8.591 ( 1.267 2.194 -21.344) 21.494 8.591 ( 1.267 2.194 21.344) 21.494 9.377 ( -3.549 -6.148 -0.811) 7.145 9.377 ( -3.549 -6.148 0.811) 7.145 9.482 ( -0.861 -1.491 -4.879) 5.174 9.482 ( -0.861 -1.491 4.879) 5.174 10.012 ( -2.971 -5.146 -21.836) 22.630 10.012 ( -2.971 -5.146 21.836) 22.630 10.020 ( -3.479 -6.026 -15.807) 17.271 10.020 ( -3.479 -6.026 15.807) 17.271 10.356 ( -2.063 -3.573 -4.856) 6.371 10.356 ( -2.063 -3.573 4.856) 6.371 10.475 ( 0.168 0.291 -9.902) 9.908 10.475 ( 0.168 0.291 9.902) 9.908 10.860 ( -2.725 -4.720 -3.191) 6.316 10.860 ( -2.725 -4.720 3.191) 6.316 10.993 ( -0.677 -1.173 -1.317) 1.889 10.993 ( -0.677 -1.173 1.317) 1.889 12.166 ( 3.061 5.302 -4.030) 7.329 12.166 ( 3.061 5.302 4.030) 7.329 12.555 ( 0.677 1.173 -10.495) 10.582 12.555 ( 0.677 1.173 10.495) 10.582 12.811 ( 1.692 2.931 -9.107) 9.715 12.811 ( 1.692 2.931 9.107) 9.715 13.477 ( 0.103 0.178 -3.428) 3.434 13.477 ( 0.103 0.178 3.428) 3.434 14.002 ( -0.508 -0.880 -4.210) 4.331 14.002 ( -0.508 -0.880 4.210) 4.331 14.462 ( 2.578 4.465 -1.954) 5.514 14.462 ( 2.578 4.465 1.954) 5.514 14.858 ( 3.914 6.779 -13.251) 15.390 14.858 ( 3.914 6.779 13.251) 15.390 15.121 ( -4.379 -7.584 -3.021) 9.264 15.121 ( -4.379 -7.584 3.021) 9.264 15.268 ( -1.865 -3.230 -1.984) 4.224 15.268 ( -1.865 -3.230 1.984) 4.224 16.263 ( 1.303 2.256 -3.649) 4.484 16.263 ( 1.303 2.256 3.649) 4.484 16.371 ( 2.723 4.717 -3.557) 6.505 16.371 ( 2.723 4.717 3.557) 6.505 17.418 ( -0.267 -0.462 -1.334) 1.437 17.418 ( -0.267 -0.462 1.334) 1.437 17.471 ( 1.327 2.299 -1.193) 2.911 17.471 ( 1.327 2.299 1.193) 2.911 17.907 ( 0.834 1.445 -8.404) 8.568 17.907 ( 0.834 1.445 8.404) 8.568 18.404 ( -7.820 -13.544 -9.464) 18.280 18.404 ( -7.820 -13.544 9.464) 18.280 ======================= Grid point 204 (31/36) ======================= q-point: ( 0.22 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.974 ( 11.258 12.939 -12.849) 21.430 1.974 ( 11.258 12.939 12.849) 21.430 2.122 ( 15.694 15.044 -17.414) 27.855 2.122 ( 15.694 15.044 17.414) 27.855 3.248 ( 1.053 -0.670 -5.569) 5.707 3.248 ( 1.053 -0.670 5.569) 5.707 3.316 ( -10.849 -10.229 -1.283) 14.966 3.316 ( -10.849 -10.229 1.283) 14.966 3.485 ( -5.908 -10.717 -2.152) 12.425 3.485 ( -5.908 -10.717 2.152) 12.425 3.751 ( -7.141 0.953 -3.570) 8.040 3.751 ( -7.141 0.953 3.570) 8.040 3.816 ( 13.572 16.955 -1.503) 21.770 3.816 ( 13.572 16.955 1.503) 21.770 3.925 ( 4.599 -6.205 -4.026) 8.709 3.925 ( 4.599 -6.205 4.026) 8.709 4.314 ( 19.390 23.136 -17.692) 34.989 4.314 ( 19.390 23.136 17.692) 34.989 4.530 ( -0.038 2.945 -8.250) 8.760 4.530 ( -0.038 2.945 8.250) 8.760 4.786 ( 2.821 2.838 -12.169) 12.811 4.786 ( 2.821 2.838 12.169) 12.811 5.203 ( -14.465 -13.658 -6.431) 20.908 5.203 ( -14.465 -13.658 6.431) 20.908 5.301 ( -9.270 -11.693 -8.632) 17.238 5.301 ( -9.270 -11.693 8.632) 17.238 6.188 ( -3.987 -1.349 -8.212) 9.228 6.188 ( -3.987 -1.349 8.212) 9.228 6.307 ( 2.457 -0.135 -1.480) 2.872 6.307 ( 2.457 -0.135 1.480) 2.872 6.478 ( -4.206 -4.471 -2.599) 6.665 6.478 ( -4.206 -4.471 2.599) 6.665 7.012 ( -1.645 -2.904 -4.724) 5.784 7.012 ( -1.645 -2.904 4.724) 5.784 7.260 ( -0.810 1.523 -4.665) 4.974 7.260 ( -0.810 1.523 4.665) 4.974 7.754 ( 2.115 10.162 -3.346) 10.906 7.754 ( 2.115 10.162 3.346) 10.906 7.926 ( 12.301 4.985 -8.272) 15.639 7.926 ( 12.301 4.985 8.272) 15.639 8.496 ( -2.612 3.300 -8.033) 9.068 8.496 ( -2.612 3.300 8.033) 9.068 8.609 ( 3.453 -1.898 -15.585) 16.075 8.609 ( 3.453 -1.898 15.585) 16.075 9.223 ( -5.442 -7.257 -4.228) 10.008 9.223 ( -5.442 -7.257 4.228) 10.008 9.428 ( -2.332 -3.796 -4.583) 6.391 9.428 ( -2.332 -3.796 4.583) 6.391 9.862 ( -6.775 -4.202 -17.093) 18.861 9.862 ( -6.775 -4.202 17.093) 18.861 9.921 ( -1.730 -5.087 -20.684) 21.371 9.921 ( -1.730 -5.087 20.684) 21.371 10.294 ( -0.734 -2.871 -5.687) 6.413 10.294 ( -0.734 -2.871 5.687) 6.413 10.466 ( -1.480 0.228 -11.022) 11.123 10.466 ( -1.480 0.228 11.022) 11.123 10.763 ( -4.544 -1.534 -4.766) 6.761 10.763 ( -4.544 -1.534 4.766) 6.761 10.955 ( -0.833 -2.848 -1.720) 3.429 10.955 ( -0.833 -2.848 1.720) 3.429 12.259 ( 2.081 3.911 -6.443) 7.819 12.259 ( 2.081 3.911 6.443) 7.819 12.598 ( 2.936 0.284 -13.182) 13.508 12.598 ( 2.936 0.284 13.182) 13.508 12.735 ( -4.827 -5.856 -10.963) 13.334 12.735 ( -4.827 -5.856 10.963) 13.334 13.648 ( 7.683 11.447 -8.491) 16.192 13.648 ( 7.683 11.447 8.491) 16.192 14.002 ( 1.913 -1.101 -7.609) 7.923 14.002 ( 1.913 -1.101 7.609) 7.923 14.545 ( 0.945 5.013 -1.392) 5.288 14.545 ( 0.945 5.013 1.392) 5.288 14.840 ( -4.376 -6.739 -15.717) 17.652 14.840 ( -4.376 -6.739 15.717) 17.652 15.026 ( -1.639 -1.474 -2.222) 3.130 15.026 ( -1.639 -1.474 2.222) 3.130 15.190 ( -2.467 -3.816 -1.783) 4.881 15.190 ( -2.467 -3.816 1.783) 4.881 16.352 ( 3.665 5.091 -4.433) 7.681 16.352 ( 3.665 5.091 4.433) 7.681 16.495 ( 5.781 5.398 -6.208) 10.054 16.495 ( 5.781 5.398 6.208) 10.054 17.379 ( -2.832 -3.315 -2.041) 4.814 17.379 ( -2.832 -3.315 2.041) 4.814 17.529 ( 2.230 2.680 -1.122) 3.663 17.529 ( 2.230 2.680 1.122) 3.663 17.891 ( -1.722 -2.890 -9.688) 10.255 17.891 ( -1.722 -2.890 9.688) 10.255 18.156 ( -6.912 -6.961 -9.123) 13.397 18.156 ( -6.912 -6.961 9.123) 13.397 ======================= Grid point 206 (32/36) ======================= q-point: ( 0.33 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.320 ( 14.713 9.438 -8.611) 19.486 2.320 ( 14.713 9.438 8.611) 19.486 2.541 ( 14.576 11.862 -12.944) 22.819 2.541 ( 14.576 11.862 12.944) 22.819 2.998 ( -9.186 -8.380 -3.236) 12.848 2.998 ( -9.186 -8.380 3.236) 12.848 3.068 ( -9.889 -12.561 -4.373) 16.574 3.068 ( -9.889 -12.561 4.373) 16.574 3.330 ( -10.721 -4.371 -4.166) 12.305 3.330 ( -10.721 -4.371 4.166) 12.305 3.673 ( 4.394 -1.022 -2.611) 5.212 3.673 ( 4.394 -1.022 2.611) 5.212 3.940 ( 7.473 -1.724 -4.694) 8.992 3.940 ( 7.473 -1.724 4.694) 8.992 4.297 ( 8.020 8.541 -3.115) 12.123 4.297 ( 8.020 8.541 3.115) 12.123 4.479 ( -3.467 -2.911 -4.261) 6.217 4.479 ( -3.467 -2.911 4.261) 6.217 4.589 ( -1.028 -0.090 -1.708) 1.996 4.589 ( -1.028 -0.090 1.708) 1.996 4.912 ( -4.955 0.718 -10.370) 11.515 4.912 ( -4.955 0.718 10.370) 11.515 5.060 ( 10.148 11.590 -7.509) 17.138 5.060 ( 10.148 11.590 7.509) 17.138 5.182 ( 4.491 6.802 -10.370) 13.190 5.182 ( 4.491 6.802 10.370) 13.190 6.006 ( -13.618 -3.868 -10.149) 17.419 6.006 ( -13.618 -3.868 10.149) 17.419 6.356 ( 3.520 -1.376 -3.282) 5.005 6.356 ( 3.520 -1.376 3.282) 5.005 6.405 ( -0.782 -0.760 -3.017) 3.208 6.405 ( -0.782 -0.760 3.017) 3.208 6.892 ( -7.530 -3.456 -3.870) 9.144 6.892 ( -7.530 -3.456 3.870) 9.144 7.267 ( 1.857 -1.536 -2.738) 3.647 7.267 ( 1.857 -1.536 2.738) 3.647 7.900 ( 4.231 9.618 -6.580) 12.398 7.900 ( 4.231 9.618 6.580) 12.398 8.177 ( 8.800 1.445 -12.954) 15.727 8.177 ( 8.800 1.445 12.954) 15.727 8.394 ( -6.683 -0.787 -15.165) 16.591 8.394 ( -6.683 -0.787 15.165) 16.591 8.694 ( 3.746 1.231 -4.454) 5.948 8.694 ( 3.746 1.231 4.454) 5.948 9.073 ( -2.053 -6.450 -6.195) 9.176 9.073 ( -2.053 -6.450 6.195) 9.176 9.321 ( -3.553 -6.432 -4.536) 8.635 9.321 ( -3.553 -6.432 4.536) 8.635 9.728 ( -4.383 -1.229 -17.546) 18.127 9.728 ( -4.383 -1.229 17.546) 18.127 9.860 ( -0.238 -3.630 -22.219) 22.515 9.860 ( -0.238 -3.630 22.219) 22.515 10.277 ( 0.046 0.660 -4.423) 4.472 10.277 ( 0.046 0.660 4.423) 4.472 10.429 ( -3.066 0.831 -9.735) 10.240 10.429 ( -3.066 0.831 9.735) 10.240 10.672 ( -4.579 0.232 -5.265) 6.981 10.672 ( -4.579 0.232 5.265) 6.981 10.921 ( 0.967 -3.674 -2.162) 4.371 10.921 ( 0.967 -3.674 2.162) 4.371 12.327 ( 1.558 3.625 -6.789) 7.852 12.327 ( 1.558 3.625 6.789) 7.852 12.553 ( -5.070 -3.865 -12.569) 14.093 12.553 ( -5.070 -3.865 12.569) 14.093 12.697 ( 4.700 -2.504 -12.306) 13.408 12.697 ( 4.700 -2.504 12.306) 13.408 13.854 ( 2.679 7.859 -6.215) 10.371 13.854 ( 2.679 7.859 6.215) 10.371 14.055 ( 4.291 0.397 -10.818) 11.645 14.055 ( 4.291 0.397 10.818) 11.645 14.574 ( -2.685 1.704 -3.577) 4.786 14.574 ( -2.685 1.704 3.577) 4.786 14.721 ( -0.615 -2.747 -14.682) 14.950 14.721 ( -0.615 -2.747 14.682) 14.950 14.959 ( -3.302 -2.833 -3.708) 5.717 14.959 ( -3.302 -2.833 3.708) 5.717 15.118 ( -1.184 -3.376 -1.666) 3.946 15.118 ( -1.184 -3.376 1.666) 3.946 16.452 ( 1.023 4.999 -4.229) 6.627 16.452 ( 1.023 4.999 4.229) 6.627 16.699 ( 10.846 5.330 -9.611) 15.441 16.699 ( 10.846 5.330 9.611) 15.441 17.225 ( -7.840 -8.057 -7.515) 13.522 17.225 ( -7.840 -8.057 7.515) 13.522 17.593 ( 1.454 2.674 -1.465) 3.378 17.593 ( 1.454 2.674 1.465) 3.378 17.835 ( -0.375 -1.834 -7.532) 7.761 17.835 ( -0.375 -1.834 7.532) 7.761 18.016 ( -4.172 -2.632 -5.835) 7.641 18.016 ( -4.172 -2.632 5.835) 7.641 ======================= Grid point 208 (33/36) ======================= q-point: ( 0.44 0.11 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.646 ( 2.470 -4.278 -6.053) 7.813 2.646 ( 2.470 -4.278 6.053) 7.813 2.714 ( 1.028 -1.780 -5.441) 5.816 2.714 ( 1.028 -1.780 5.441) 5.816 2.760 ( 0.522 -0.905 -7.777) 7.847 2.760 ( 0.522 -0.905 7.777) 7.847 3.029 ( -1.637 2.836 -6.518) 7.295 3.029 ( -1.637 2.836 6.518) 7.295 3.060 ( -0.682 1.180 -5.392) 5.562 3.060 ( -0.682 1.180 5.392) 5.562 3.726 ( 4.322 -7.486 -2.428) 8.979 3.726 ( 4.322 -7.486 2.428) 8.979 4.109 ( 0.765 -1.324 -3.473) 3.795 4.109 ( 0.765 -1.324 3.473) 3.795 4.196 ( 1.997 -3.460 -5.163) 6.528 4.196 ( 1.997 -3.460 5.163) 6.528 4.411 ( 2.204 -3.817 -2.962) 5.310 4.411 ( 2.204 -3.817 2.962) 5.310 4.685 ( -4.017 6.958 -11.463) 13.998 4.685 ( -4.017 6.958 11.463) 13.998 4.899 ( -2.212 3.832 -19.125) 19.630 4.899 ( -2.212 3.832 19.125) 19.630 5.071 ( -1.304 2.259 -14.713) 14.942 5.071 ( -1.304 2.259 14.713) 14.942 5.607 ( -2.871 4.972 -13.208) 14.402 5.607 ( -2.871 4.972 13.208) 14.402 5.663 ( -3.037 5.260 -14.748) 15.950 5.663 ( -3.037 5.261 14.748) 15.950 6.381 ( 3.003 -5.201 -6.889) 9.139 6.381 ( 3.003 -5.201 6.889) 9.139 6.414 ( -2.067 3.581 -6.662) 7.841 6.414 ( -2.067 3.581 6.662) 7.841 6.772 ( -0.667 1.155 -1.066) 1.707 6.772 ( -0.667 1.155 1.066) 1.707 7.279 ( 1.962 -3.398 -2.698) 4.761 7.279 ( 1.962 -3.398 2.698) 4.761 8.083 ( -1.873 3.243 -13.408) 13.921 8.083 ( -1.873 3.243 13.408) 13.921 8.125 ( -1.070 1.853 -11.665) 11.859 8.125 ( -1.070 1.853 11.665) 11.859 8.387 ( 1.052 -1.822 -14.927) 15.074 8.387 ( 1.052 -1.822 14.927) 15.074 8.722 ( -0.713 1.235 -1.983) 2.442 8.722 ( -0.713 1.235 1.983) 2.442 9.041 ( 2.724 -4.718 -7.571) 9.327 9.041 ( 2.724 -4.718 7.571) 9.327 9.229 ( 2.374 -4.112 -4.355) 6.442 9.229 ( 2.374 -4.112 4.355) 6.442 9.685 ( -0.691 1.197 -17.955) 18.008 9.685 ( -0.691 1.197 17.955) 18.008 9.838 ( 1.450 -2.511 -22.813) 22.997 9.838 ( 1.450 -2.511 22.813) 22.997 10.290 ( -1.486 2.575 -2.711) 4.024 10.290 ( -1.486 2.575 2.711) 4.024 10.397 ( -1.538 2.664 -7.561) 8.163 10.397 ( -1.538 2.664 7.561) 8.163 10.627 ( -0.714 1.237 -5.726) 5.902 10.627 ( -0.714 1.237 5.726) 5.902 10.912 ( 1.992 -3.450 -2.467) 4.685 10.912 ( 1.992 -3.450 2.467) 4.685 12.379 ( -1.232 2.134 -5.988) 6.475 12.379 ( -1.232 2.134 5.988) 6.475 12.464 ( 0.342 -0.592 -12.909) 12.927 12.464 ( 0.342 -0.592 12.909) 12.927 12.733 ( 2.673 -4.629 -13.368) 14.397 12.733 ( 2.673 -4.629 13.368) 14.397 13.910 ( -2.084 3.610 -6.150) 7.430 13.910 ( -2.084 3.610 6.150) 7.430 14.110 ( 0.101 -0.175 -11.450) 11.452 14.110 ( 0.101 -0.175 11.450) 11.452 14.537 ( 0.152 -0.263 -8.724) 8.729 14.537 ( 0.152 -0.263 8.724) 8.729 14.729 ( -0.659 1.141 -12.854) 12.921 14.729 ( -0.659 1.141 12.854) 12.921 14.898 ( 0.611 -1.058 -2.472) 2.758 14.898 ( 0.611 -1.058 2.472) 2.758 15.089 ( 1.215 -2.104 -2.134) 3.234 15.089 ( 1.215 -2.104 2.134) 3.234 16.486 ( -2.089 3.618 -4.377) 6.051 16.486 ( -2.089 3.618 4.377) 6.051 16.967 ( 1.052 -1.822 -10.949) 11.149 16.967 ( 1.050 -1.823 10.949) 11.149 16.967 ( 1.639 -2.839 -10.438) 10.940 16.967 ( 1.640 -2.838 10.438) 10.940 17.621 ( -1.030 1.784 -2.355) 3.129 17.621 ( -1.030 1.784 2.355) 3.129 17.835 ( 0.547 -0.948 -4.201) 4.342 17.835 ( 0.547 -0.948 4.201) 4.342 17.956 ( -0.025 0.044 -6.012) 6.012 17.956 ( -0.025 0.044 6.012) 6.012 ======================= Grid point 224 (34/36) ======================= q-point: ( 0.22 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 70 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.229 ( 6.948 12.034 -12.676) 18.808 2.229 ( 6.948 12.034 12.676) 18.808 2.467 ( 10.139 17.561 -17.108) 26.530 2.467 ( 10.139 17.561 17.108) 26.530 3.056 ( -8.582 -14.865 -2.765) 17.385 3.056 ( -8.582 -14.865 2.765) 17.385 3.070 ( -6.594 -11.421 -4.113) 13.814 3.070 ( -6.594 -11.421 4.113) 13.814 3.405 ( -0.666 -1.154 -4.091) 4.303 3.405 ( -0.666 -1.154 4.091) 4.303 3.655 ( -5.458 -9.453 -3.180) 11.370 3.655 ( -5.458 -9.453 3.180) 11.370 3.828 ( 2.165 3.750 -5.896) 7.315 3.828 ( 2.165 3.750 5.896) 7.315 4.264 ( 8.909 15.430 -3.443) 18.147 4.264 ( 8.909 15.430 3.443) 18.147 4.503 ( -3.982 -6.896 -4.833) 9.315 4.503 ( -3.982 -6.896 4.833) 9.315 4.590 ( 1.138 1.972 -3.561) 4.227 4.590 ( 1.138 1.972 3.561) 4.227 4.991 ( -2.923 -5.062 -16.218) 17.240 4.991 ( -2.923 -5.062 16.218) 17.240 5.004 ( 11.870 20.560 -14.782) 27.967 5.004 ( 11.870 20.560 14.782) 27.967 5.191 ( 1.236 2.141 -17.158) 17.335 5.191 ( 1.236 2.141 17.158) 17.335 6.149 ( -2.349 -4.069 -8.382) 9.609 6.149 ( -2.349 -4.069 8.382) 9.609 6.267 ( -1.984 -3.436 -6.234) 7.390 6.267 ( -1.984 -3.436 6.234) 7.390 6.422 ( 0.096 0.166 -5.946) 5.949 6.422 ( 0.096 0.166 5.946) 5.949 6.942 ( -2.585 -4.477 -4.698) 6.986 6.942 ( -2.585 -4.477 4.698) 6.986 7.243 ( -1.384 -2.398 -4.595) 5.365 7.243 ( -1.384 -2.398 4.595) 5.365 7.977 ( 4.864 8.424 -7.242) 12.127 7.977 ( 4.864 8.424 7.242) 12.127 8.029 ( 4.388 7.600 -11.652) 14.587 8.029 ( 4.388 7.600 11.652) 14.587 8.489 ( -3.210 -5.560 -19.609) 20.633 8.489 ( -3.210 -5.560 19.609) 20.633 8.634 ( 3.414 5.914 -2.125) 7.152 8.634 ( 3.414 5.914 2.125) 7.152 9.057 ( -4.779 -8.278 -4.908) 10.745 9.057 ( -4.779 -8.278 4.908) 10.745 9.315 ( -4.137 -7.165 -4.255) 9.303 9.315 ( -4.137 -7.165 4.255) 9.303 9.781 ( -2.205 -3.819 -16.343) 16.928 9.781 ( -2.205 -3.819 16.343) 16.928 9.825 ( -1.956 -3.388 -23.731) 24.051 9.825 ( -1.956 -3.388 23.731) 24.051 10.281 ( 1.001 1.734 -5.602) 5.949 10.281 ( 1.001 1.734 5.602) 5.949 10.460 ( -0.418 -0.723 -13.632) 13.658 10.460 ( -0.418 -0.723 13.632) 13.658 10.745 ( -0.480 -0.831 -3.532) 3.660 10.745 ( -0.480 -0.831 3.532) 3.660 10.870 ( -2.790 -4.833 -1.970) 5.918 10.870 ( -2.790 -4.833 1.970) 5.918 12.340 ( 2.120 3.672 -9.160) 10.094 12.340 ( 2.120 3.672 9.160) 10.094 12.603 ( -3.458 -5.990 -9.743) 11.949 12.603 ( -3.458 -5.990 9.743) 11.949 12.605 ( 0.121 0.210 -11.273) 11.275 12.605 ( 0.121 0.210 11.273) 11.275 13.890 ( 6.075 10.522 -11.400) 16.660 13.890 ( 6.075 10.522 11.400) 16.660 13.995 ( 0.500 0.865 -8.964) 9.020 13.995 ( 0.500 0.865 8.964) 9.020 14.646 ( 2.507 4.343 -0.663) 5.058 14.646 ( 2.507 4.343 0.663) 5.058 14.680 ( -4.327 -7.495 -15.094) 17.399 14.680 ( -4.327 -7.495 15.094) 17.399 14.976 ( -2.105 -3.646 -4.439) 6.118 14.976 ( -2.105 -3.646 4.439) 6.118 15.107 ( -2.232 -3.865 -2.091) 4.929 15.107 ( -2.232 -3.865 2.091) 4.929 16.483 ( 4.029 6.979 -7.137) 10.765 16.483 ( 4.029 6.979 7.137) 10.765 16.613 ( 3.623 6.274 -8.960) 11.523 16.613 ( 3.623 6.274 8.960) 11.523 17.252 ( -5.312 -9.201 -7.384) 12.938 17.252 ( -5.312 -9.201 7.384) 12.938 17.595 ( 2.100 3.638 -1.234) 4.378 17.595 ( 2.100 3.638 1.234) 4.378 17.826 ( -1.369 -2.371 -8.239) 8.682 17.826 ( -1.369 -2.371 8.239) 8.682 18.044 ( -2.585 -4.478 -5.923) 7.862 18.044 ( -2.585 -4.478 5.923) 7.862 ======================= Grid point 226 (35/36) ======================= q-point: ( 0.33 0.22 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 122 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.471 ( 9.908 5.394 -8.444) 14.091 2.471 ( 9.908 5.394 8.444) 14.091 2.716 ( 1.032 0.535 -9.225) 9.298 2.716 ( 1.032 0.535 9.225) 9.298 2.772 ( -6.766 -10.101 -5.080) 13.177 2.772 ( -6.766 -10.101 5.080) 13.177 2.987 ( 5.694 7.397 -6.652) 11.463 2.987 ( 5.694 7.397 6.652) 11.463 3.260 ( -13.699 -2.405 -5.784) 15.063 3.260 ( -13.699 -2.405 5.784) 15.063 3.534 ( 4.748 -11.288 -3.754) 12.808 3.534 ( 4.748 -11.288 3.754) 12.808 3.990 ( 9.023 6.000 -5.126) 11.987 3.990 ( 9.023 6.000 5.126) 11.987 4.237 ( -8.443 -7.876 -4.074) 12.243 4.237 ( -8.443 -7.876 4.074) 12.243 4.332 ( -1.259 -9.270 -2.977) 9.817 4.332 ( -1.259 -9.270 2.977) 9.817 4.795 ( 4.868 14.075 -14.330) 20.668 4.795 ( 4.868 14.075 14.330) 20.668 4.967 ( -0.781 3.611 -21.430) 21.747 4.967 ( -0.781 3.611 21.430) 21.747 5.122 ( -2.286 -0.868 -19.876) 20.025 5.122 ( -2.286 -0.868 19.876) 20.025 5.553 ( 13.948 20.460 -14.564) 28.727 5.553 ( 13.948 20.460 14.564) 28.727 5.949 ( -16.190 -1.814 -10.860) 19.579 5.949 ( -16.190 -1.814 10.860) 19.579 6.229 ( 4.985 -9.577 -7.720) 13.273 6.229 ( 4.985 -9.577 7.720) 13.273 6.488 ( 1.346 7.550 -4.784) 9.039 6.488 ( 1.346 7.550 4.784) 9.039 6.815 ( -4.986 -4.724 -3.795) 7.847 6.815 ( -4.986 -4.724 3.795) 7.847 7.201 ( 1.052 -4.016 -2.938) 5.086 7.201 ( 1.052 -4.016 2.938) 5.086 8.099 ( 2.229 8.174 -10.702) 13.650 8.099 ( 2.229 8.174 10.702) 13.650 8.182 ( 2.186 -0.020 -11.617) 11.821 8.182 ( 2.186 -0.020 11.617) 11.821 8.372 ( -2.910 -1.278 -14.074) 14.428 8.372 ( -2.910 -1.278 14.074) 14.428 8.755 ( 1.364 4.990 -2.593) 5.786 8.755 ( 1.364 4.990 2.593) 5.786 8.932 ( 1.233 -6.566 -4.875) 8.270 8.932 ( 1.233 -6.566 4.875) 8.270 9.157 ( -2.609 -8.972 -3.744) 10.066 9.157 ( -2.609 -8.972 3.744) 10.066 9.721 ( -2.021 0.369 -19.149) 19.259 9.721 ( -2.021 0.369 19.149) 19.259 9.786 ( 0.835 -3.060 -22.562) 22.784 9.786 ( 0.835 -3.060 22.562) 22.784 10.345 ( 0.789 5.316 -3.247) 6.278 10.345 ( 0.789 5.316 3.247) 6.278 10.444 ( -1.075 0.540 -14.359) 14.409 10.444 ( -1.075 0.540 14.359) 14.409 10.689 ( -4.956 1.155 -1.721) 5.372 10.689 ( -4.956 1.155 1.721) 5.372 10.813 ( 3.037 -6.382 -2.578) 7.524 10.813 ( 3.037 -6.382 2.578) 7.524 12.409 ( 1.567 3.928 -8.810) 9.773 12.409 ( 1.567 3.928 8.810) 9.773 12.489 ( -4.306 -1.877 -9.123) 10.261 12.489 ( -4.306 -1.877 9.123) 10.261 12.619 ( 3.377 -4.690 -9.506) 11.125 12.619 ( 3.377 -4.690 9.506) 11.125 13.991 ( -1.801 5.129 -9.881) 11.277 13.991 ( -1.801 5.129 9.881) 11.277 14.076 ( 4.265 1.174 -11.765) 12.569 14.076 ( 4.265 1.174 11.765) 12.569 14.552 ( -2.876 -2.331 -15.699) 16.129 14.552 ( -2.876 -2.331 15.699) 16.129 14.736 ( 2.366 3.100 -3.265) 5.086 14.736 ( 2.366 3.100 3.265) 5.086 14.889 ( -2.374 -3.831 -3.642) 5.795 14.889 ( -2.374 -3.831 3.642) 5.795 15.049 ( -0.138 -2.939 -1.524) 3.314 15.049 ( -0.138 -2.939 1.524) 3.314 16.585 ( -1.827 7.830 -7.963) 11.316 16.585 ( -1.827 7.830 7.963) 11.316 16.784 ( 10.643 2.879 -11.162) 15.689 16.784 ( 10.643 2.879 11.162) 15.689 17.026 ( -7.747 -10.680 -11.382) 17.425 17.026 ( -7.747 -10.680 11.382) 17.425 17.663 ( 0.314 3.996 -1.926) 4.447 17.663 ( 0.314 3.996 1.926) 4.447 17.804 ( 0.797 -1.724 -4.527) 4.910 17.804 ( 0.797 -1.724 4.527) 4.910 17.967 ( -1.834 -2.034 -6.215) 6.792 17.967 ( -1.834 -2.034 6.215) 6.792 ======================= Grid point 244 (36/36) ======================= q-point: ( 0.33 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 3.36e-05 Number of triplets: 31 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.528 ( -0.000 -0.000 -6.474) 6.474 2.528 ( -0.000 -0.000 6.474) 6.474 2.673 ( -0.996 -1.725 -6.734) 7.022 2.673 ( 0.996 1.725 -6.734) 7.022 2.673 ( -0.996 -1.725 6.734) 7.022 2.673 ( 0.996 1.725 6.734) 7.022 3.214 ( -3.400 -5.888 -6.668) 9.523 3.214 ( 3.400 5.888 -6.668) 9.523 3.214 ( -3.400 -5.888 6.668) 9.523 3.214 ( 3.400 5.888 6.668) 9.523 3.317 ( -0.000 -0.000 -6.290) 6.290 3.317 ( 0.000 0.000 6.290) 6.290 4.139 ( -1.898 -3.288 -5.202) 6.440 4.139 ( 1.898 3.288 -5.202) 6.440 4.139 ( -1.898 -3.288 5.202) 6.440 4.139 ( 1.898 3.288 5.202) 6.440 4.153 ( -0.000 -0.000 -2.581) 2.581 4.153 ( -0.000 -0.000 2.581) 2.581 5.009 ( -0.132 -0.228 -24.012) 24.013 5.009 ( 0.132 0.228 -24.012) 24.013 5.009 ( -0.132 -0.228 24.012) 24.013 5.009 ( 0.132 0.228 24.012) 24.013 5.057 ( -0.000 -0.000 -19.947) 19.947 5.057 ( -0.000 -0.000 19.947) 19.947 5.894 ( -4.405 -7.629 -11.108) 14.177 5.894 ( 4.405 7.629 -11.108) 14.177 5.894 ( -4.405 -7.629 11.108) 14.177 5.894 ( 4.405 7.629 11.108) 14.177 6.039 ( -0.000 -0.000 -13.551) 13.551 6.039 ( -0.000 -0.000 13.551) 13.551 6.673 ( -4.536 -7.856 -5.850) 10.794 6.673 ( -4.536 -7.856 5.850) 10.794 6.673 ( 4.536 7.856 -5.850) 10.794 6.673 ( 4.536 7.856 5.850) 10.794 7.151 ( -0.000 -0.000 -3.061) 3.061 7.151 ( -0.000 -0.000 3.061) 3.061 8.183 ( -0.488 -0.845 -12.991) 13.028 8.183 ( 0.488 0.845 -12.991) 13.028 8.183 ( -0.488 -0.845 12.991) 13.028 8.183 ( 0.488 0.845 12.991) 13.028 8.366 ( -0.000 -0.000 -19.193) 19.193 8.366 ( -0.000 -0.000 19.193) 19.193 8.850 ( -0.416 -0.721 -3.265) 3.370 8.850 ( 0.416 0.721 -3.265) 3.370 8.850 ( -0.416 -0.721 3.265) 3.370 8.850 ( 0.416 0.721 3.265) 3.370 9.021 ( 0.000 0.000 -3.138) 3.138 9.021 ( -0.000 -0.000 3.138) 3.138 9.740 ( -0.766 -1.327 -21.332) 21.387 9.740 ( 0.766 1.327 -21.332) 21.387 9.740 ( -0.766 -1.327 21.332) 21.387 9.740 ( 0.766 1.327 21.332) 21.387 10.427 ( -0.000 -0.000 -2.949) 2.949 10.427 ( -0.000 -0.000 2.949) 2.949 10.450 ( -0.000 -0.000 -16.212) 16.212 10.450 ( -0.000 -0.000 16.212) 16.212 10.713 ( -0.973 -1.685 -2.447) 3.126 10.713 ( 0.973 1.685 -2.447) 3.126 10.713 ( -0.973 -1.685 2.447) 3.126 10.713 ( 0.973 1.685 2.447) 3.126 12.444 ( -0.000 -0.000 -12.604) 12.604 12.444 ( -0.000 -0.000 12.604) 12.604 12.522 ( -2.210 -3.827 -7.155) 8.410 12.522 ( 2.210 3.827 -7.155) 8.410 12.522 ( -2.210 -3.827 7.155) 8.410 12.522 ( 2.210 3.827 7.155) 8.410 14.067 ( -1.146 -1.985 -11.686) 11.908 14.067 ( 1.146 1.985 -11.686) 11.908 14.067 ( -1.146 -1.985 11.686) 11.908 14.067 ( 1.146 1.985 11.686) 11.908 14.528 ( -0.000 -0.000 -20.019) 20.019 14.528 ( -0.000 -0.000 20.019) 20.019 14.809 ( -1.926 -3.335 -2.985) 4.873 14.809 ( 1.926 3.335 -2.985) 4.873 14.809 ( -1.926 -3.335 2.985) 4.873 14.809 ( 1.926 3.335 2.985) 4.873 15.016 ( -0.000 -0.000 -1.729) 1.729 15.016 ( -0.000 -0.000 1.729) 1.729 16.722 ( -0.000 -0.000 -9.111) 9.111 16.722 ( -0.000 -0.000 9.111) 9.111 16.836 ( -2.544 -4.406 -12.432) 13.432 16.836 ( 2.544 4.406 -12.432) 13.432 16.836 ( -2.544 -4.406 12.432) 13.432 16.836 ( 2.544 4.406 12.432) 13.432 17.747 ( -1.908 -3.305 -2.796) 4.732 17.747 ( -1.908 -3.305 2.796) 4.732 17.747 ( 1.908 3.305 -2.796) 4.732 17.747 ( 1.908 3.305 2.796) 4.732 17.945 ( -0.000 -0.000 -6.854) 6.854 17.945 ( -0.000 -0.000 6.854) 6.854 =================== End of collection of collisions =================== ----------- Thermal conductivity (W/m-k) with tetrahedron method ----------- # T(K) xx yy zz yz xz xy #ipm 0.0 0.000 0.000 0.000 0.000 0.000 0.000 3/29160 10.0 20783.502 20783.502 16448.438 0.000 0.000 -0.000 3/29160 20.0 4157.345 4157.345 3784.854 0.000 -0.000 -0.000 3/29160 30.0 1249.833 1249.833 1172.762 -0.000 -0.000 -0.000 3/29160 40.0 536.723 536.723 509.167 -0.000 -0.000 -0.000 3/29160 50.0 287.322 287.322 273.851 -0.000 -0.000 -0.000 3/29160 60.0 177.901 177.901 170.096 -0.000 -0.000 -0.000 3/29160 70.0 121.782 121.782 116.712 -0.000 -0.000 -0.000 3/29160 80.0 89.542 89.542 85.976 -0.000 -0.000 -0.000 3/29160 90.0 69.376 69.376 66.726 -0.000 -0.000 -0.000 3/29160 100.0 55.910 55.910 53.861 -0.000 -0.000 -0.000 3/29160 110.0 46.446 46.446 44.813 -0.000 -0.000 -0.000 3/29160 120.0 39.515 39.515 38.183 -0.000 -0.000 -0.000 3/29160 130.0 34.268 34.268 33.162 -0.000 -0.000 -0.000 3/29160 140.0 30.185 30.185 29.251 -0.000 -0.000 -0.000 3/29160 150.0 26.934 26.934 26.135 -0.000 -0.000 -0.000 3/29160 160.0 24.293 24.293 23.603 -0.000 -0.000 -0.000 3/29160 170.0 22.113 22.113 21.510 -0.000 -0.000 -0.000 3/29160 180.0 20.286 20.286 19.755 -0.000 -0.000 -0.000 3/29160 190.0 18.736 18.736 18.264 -0.000 -0.000 -0.000 3/29160 200.0 17.405 17.405 16.984 -0.000 -0.000 -0.000 3/29160 210.0 16.252 16.252 15.873 -0.000 -0.000 -0.000 3/29160 220.0 15.244 15.244 14.901 -0.000 -0.000 -0.000 3/29160 230.0 14.355 14.355 14.043 -0.000 -0.000 -0.000 3/29160 240.0 13.566 13.566 13.281 -0.000 -0.000 -0.000 3/29160 250.0 12.861 12.861 12.600 -0.000 -0.000 -0.000 3/29160 260.0 12.227 12.227 11.987 -0.000 -0.000 -0.000 3/29160 270.0 11.655 11.655 11.433 -0.000 -0.000 -0.000 3/29160 280.0 11.136 11.136 10.929 -0.000 -0.000 -0.000 3/29160 290.0 10.662 10.662 10.470 -0.000 -0.000 -0.000 3/29160 300.0 10.228 10.228 10.049 -0.000 -0.000 -0.000 3/29160 310.0 9.829 9.829 9.661 -0.000 -0.000 -0.000 3/29160 320.0 9.461 9.461 9.304 -0.000 -0.000 -0.000 3/29160 330.0 9.121 9.121 8.973 -0.000 -0.000 -0.000 3/29160 340.0 8.805 8.805 8.665 -0.000 -0.000 -0.000 3/29160 350.0 8.511 8.511 8.379 -0.000 -0.000 -0.000 3/29160 360.0 8.236 8.236 8.111 -0.000 -0.000 -0.000 3/29160 370.0 7.980 7.980 7.861 -0.000 -0.000 -0.000 3/29160 380.0 7.739 7.739 7.626 -0.000 -0.000 -0.000 3/29160 390.0 7.513 7.513 7.406 -0.000 -0.000 -0.000 3/29160 400.0 7.301 7.301 7.198 -0.000 -0.000 -0.000 3/29160 410.0 7.100 7.100 7.002 -0.000 -0.000 -0.000 3/29160 420.0 6.910 6.910 6.816 -0.000 -0.000 -0.000 3/29160 430.0 6.731 6.731 6.641 -0.000 -0.000 -0.000 3/29160 440.0 6.561 6.561 6.475 -0.000 -0.000 -0.000 3/29160 450.0 6.400 6.400 6.317 -0.000 -0.000 -0.000 3/29160 460.0 6.246 6.246 6.166 -0.000 -0.000 -0.000 3/29160 470.0 6.100 6.100 6.023 -0.000 -0.000 -0.000 3/29160 480.0 5.961 5.961 5.887 -0.000 -0.000 -0.000 3/29160 490.0 5.829 5.829 5.757 -0.000 -0.000 -0.000 3/29160 500.0 5.702 5.702 5.633 -0.000 -0.000 -0.000 3/29160 510.0 5.581 5.581 5.514 -0.000 -0.000 -0.000 3/29160 520.0 5.465 5.465 5.400 -0.000 -0.000 -0.000 3/29160 530.0 5.354 5.354 5.291 -0.000 -0.000 -0.000 3/29160 540.0 5.247 5.247 5.186 -0.000 -0.000 -0.000 3/29160 550.0 5.145 5.145 5.085 -0.000 -0.000 -0.000 3/29160 560.0 5.046 5.046 4.989 -0.000 -0.000 -0.000 3/29160 570.0 4.952 4.952 4.896 -0.000 -0.000 -0.000 3/29160 580.0 4.861 4.861 4.806 -0.000 -0.000 -0.000 3/29160 590.0 4.773 4.773 4.720 -0.000 -0.000 -0.000 3/29160 600.0 4.689 4.689 4.637 -0.000 -0.000 -0.000 3/29160 610.0 4.607 4.607 4.557 -0.000 -0.000 -0.000 3/29160 620.0 4.529 4.529 4.479 -0.000 -0.000 -0.000 3/29160 630.0 4.453 4.453 4.405 -0.000 -0.000 -0.000 3/29160 640.0 4.379 4.379 4.332 -0.000 -0.000 -0.000 3/29160 650.0 4.308 4.308 4.263 -0.000 -0.000 -0.000 3/29160 660.0 4.240 4.240 4.195 -0.000 -0.000 -0.000 3/29160 670.0 4.173 4.173 4.129 -0.000 -0.000 -0.000 3/29160 680.0 4.109 4.109 4.066 -0.000 -0.000 -0.000 3/29160 690.0 4.047 4.047 4.005 -0.000 -0.000 -0.000 3/29160 700.0 3.986 3.986 3.945 -0.000 -0.000 -0.000 3/29160 710.0 3.928 3.928 3.887 -0.000 -0.000 -0.000 3/29160 720.0 3.871 3.871 3.831 -0.000 -0.000 -0.000 3/29160 730.0 3.815 3.815 3.777 -0.000 -0.000 -0.000 3/29160 740.0 3.762 3.762 3.724 -0.000 -0.000 -0.000 3/29160 750.0 3.710 3.710 3.672 -0.000 -0.000 -0.000 3/29160 760.0 3.659 3.659 3.622 -0.000 -0.000 -0.000 3/29160 770.0 3.610 3.610 3.574 -0.000 -0.000 -0.000 3/29160 780.0 3.562 3.562 3.526 -0.000 -0.000 -0.000 3/29160 790.0 3.515 3.515 3.480 -0.000 -0.000 -0.000 3/29160 800.0 3.469 3.469 3.435 -0.000 -0.000 -0.000 3/29160 810.0 3.425 3.425 3.392 -0.000 -0.000 -0.000 3/29160 820.0 3.382 3.382 3.349 -0.000 -0.000 -0.000 3/29160 830.0 3.340 3.340 3.307 -0.000 -0.000 -0.000 3/29160 840.0 3.299 3.299 3.267 -0.000 -0.000 -0.000 3/29160 850.0 3.259 3.259 3.227 -0.000 -0.000 -0.000 3/29160 860.0 3.220 3.220 3.189 -0.000 -0.000 -0.000 3/29160 870.0 3.182 3.182 3.151 -0.000 -0.000 -0.000 3/29160 880.0 3.144 3.144 3.114 -0.000 -0.000 -0.000 3/29160 890.0 3.108 3.108 3.078 -0.000 -0.000 -0.000 3/29160 900.0 3.073 3.073 3.043 -0.000 -0.000 -0.000 3/29160 910.0 3.038 3.038 3.009 -0.000 -0.000 -0.000 3/29160 920.0 3.004 3.004 2.976 -0.000 -0.000 -0.000 3/29160 930.0 2.971 2.971 2.943 -0.000 -0.000 -0.000 3/29160 940.0 2.938 2.938 2.911 -0.000 -0.000 -0.000 3/29160 950.0 2.907 2.907 2.879 -0.000 -0.000 -0.000 3/29160 960.0 2.876 2.876 2.849 -0.000 -0.000 -0.000 3/29160 970.0 2.845 2.845 2.819 -0.000 -0.000 -0.000 3/29160 980.0 2.816 2.816 2.789 -0.000 -0.000 -0.000 3/29160 990.0 2.786 2.786 2.761 -0.000 -0.000 -0.000 3/29160 1000.0 2.758 2.758 2.733 -0.000 -0.000 -0.000 3/29160 Thermal conductivity related properties were written into "kappa-m994.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:37:34]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|