----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 07:52:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.119320530000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.362277090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.016694570000000 Atomic positions (fractional): *1 Rb 0.14399481998145 0.65064763892667 0.05255458498268 85.468 2 Rb 0.85600518001854 0.65064763892667 0.44744541501732 85.468 3 Rb 0.64399481998146 0.84935236107333 0.94744541501732 85.468 4 Rb 0.35600518001854 0.84935236107333 0.55255458498268 85.468 5 Rb 0.85600518001854 0.34935236107333 0.94744541501732 85.468 6 Rb 0.14399481998145 0.34935236107333 0.55255458498268 85.468 7 Rb 0.35600518001854 0.15064763892667 0.05255458498268 85.468 8 Rb 0.64399481998146 0.15064763892667 0.44744541501732 85.468 *9 Te 0.05983212095297 0.13543090584529 0.10558734721678 127.600 10 Te 0.94016787904703 0.13543090584529 0.39441265278322 127.600 11 Te 0.55983212095297 0.36456909415471 0.89441265278322 127.600 12 Te 0.44016787904703 0.36456909415471 0.60558734721678 127.600 *13 Te 0.84303226288582 0.65222573835247 0.15761827511724 127.600 14 Te 0.15696773711418 0.65222573835247 0.34238172488276 127.600 15 Te 0.34303226288582 0.84777426164753 0.84238172488276 127.600 16 Te 0.65696773711418 0.84777426164753 0.65761827511724 127.600 17 Te 0.15696773711418 0.34777426164753 0.84238172488276 127.600 18 Te 0.84303226288582 0.34777426164753 0.65761827511724 127.600 19 Te 0.65696773711418 0.15222573835247 0.15761827511724 127.600 20 Te 0.34303226288582 0.15222573835247 0.34238172488276 127.600 21 Te 0.55983212095297 0.63543090584529 0.39441265278322 127.600 22 Te 0.44016787904703 0.63543090584529 0.10558734721678 127.600 23 Te 0.05983212095297 0.86456909415471 0.60558734721678 127.600 24 Te 0.94016787904703 0.86456909415471 0.89441265278322 127.600 *25 Hg 0.50000000000000 0.37864580573960 0.25000000000000 200.590 26 Hg 0.00000000000000 0.12135419426040 0.75000000000000 200.590 27 Hg 0.50000000000000 0.62135419426040 0.75000000000000 200.590 28 Hg 0.00000000000000 0.87864580573960 0.25000000000000 200.590 *29 Hg 0.14603117412099 0.31055570809826 0.26211076969586 200.590 30 Hg 0.85396882587901 0.31055570809826 0.23788923030414 200.590 31 Hg 0.64603117412099 0.18944429190174 0.73788923030414 200.590 32 Hg 0.35396882587901 0.18944429190174 0.76211076969586 200.590 33 Hg 0.85396882587901 0.68944429190175 0.73788923030414 200.590 34 Hg 0.14603117412099 0.68944429190175 0.76211076969586 200.590 35 Hg 0.35396882587901 0.81055570809825 0.26211076969586 200.590 36 Hg 0.64603117412099 0.81055570809825 0.23788923030414 200.590 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.119320530000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.362277090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.016694570000000 Atomic positions (fractional): *1 Rb 0.14399481998145 0.65064763892667 0.05255458498268 85.468 > 1 2 Rb 0.85600518001854 0.65064763892667 0.44744541501732 85.468 > 2 3 Rb 0.64399481998146 0.84935236107333 0.94744541501732 85.468 > 3 4 Rb 0.35600518001854 0.84935236107333 0.55255458498268 85.468 > 4 5 Rb 0.85600518001854 0.34935236107333 0.94744541501732 85.468 > 5 6 Rb 0.14399481998145 0.34935236107333 0.55255458498268 85.468 > 6 7 Rb 0.35600518001854 0.15064763892667 0.05255458498268 85.468 > 7 8 Rb 0.64399481998146 0.15064763892667 0.44744541501732 85.468 > 8 *9 Te 0.05983212095297 0.13543090584529 0.10558734721678 127.600 > 9 10 Te 0.94016787904703 0.13543090584529 0.39441265278322 127.600 > 10 11 Te 0.55983212095297 0.36456909415471 0.89441265278322 127.600 > 11 12 Te 0.44016787904703 0.36456909415471 0.60558734721678 127.600 > 12 *13 Te 0.84303226288582 0.65222573835247 0.15761827511724 127.600 > 13 14 Te 0.15696773711418 0.65222573835247 0.34238172488276 127.600 > 14 15 Te 0.34303226288582 0.84777426164753 0.84238172488276 127.600 > 15 16 Te 0.65696773711418 0.84777426164753 0.65761827511724 127.600 > 16 17 Te 0.15696773711418 0.34777426164753 0.84238172488276 127.600 > 17 18 Te 0.84303226288582 0.34777426164753 0.65761827511724 127.600 > 18 19 Te 0.65696773711418 0.15222573835247 0.15761827511724 127.600 > 19 20 Te 0.34303226288582 0.15222573835247 0.34238172488276 127.600 > 20 21 Te 0.55983212095297 0.63543090584529 0.39441265278322 127.600 > 21 22 Te 0.44016787904703 0.63543090584529 0.10558734721678 127.600 > 22 23 Te 0.05983212095297 0.86456909415471 0.60558734721678 127.600 > 23 24 Te 0.94016787904703 0.86456909415471 0.89441265278322 127.600 > 24 *25 Hg 0.50000000000000 0.37864580573960 0.25000000000000 200.590 > 25 26 Hg 0.00000000000000 0.12135419426040 0.75000000000000 200.590 > 26 27 Hg 0.50000000000000 0.62135419426040 0.75000000000000 200.590 > 27 28 Hg 0.00000000000000 0.87864580573960 0.25000000000000 200.590 > 28 *29 Hg 0.14603117412099 0.31055570809826 0.26211076969586 200.590 > 29 30 Hg 0.85396882587901 0.31055570809826 0.23788923030414 200.590 > 30 31 Hg 0.64603117412099 0.18944429190174 0.73788923030414 200.590 > 31 32 Hg 0.35396882587901 0.18944429190174 0.76211076969586 200.590 > 32 33 Hg 0.85396882587901 0.68944429190175 0.73788923030414 200.590 > 33 34 Hg 0.14603117412099 0.68944429190175 0.76211076969586 200.590 > 34 35 Hg 0.35396882587901 0.81055570809825 0.26211076969586 200.590 > 35 36 Hg 0.64603117412099 0.81055570809825 0.23788923030414 200.590 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 24.238641059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.724554180000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.016694570000000 Atomic positions (fractional): *1 Rb 0.07199740999073 0.32532381946334 0.05255458498268 85.468 > 1 2 Rb 0.57199740999073 0.32532381946334 0.05255458498268 85.468 > 1 3 Rb 0.07199740999073 0.82532381946334 0.05255458498268 85.468 > 1 4 Rb 0.57199740999073 0.82532381946334 0.05255458498268 85.468 > 1 5 Rb 0.42800259000927 0.32532381946334 0.44744541501732 85.468 > 2 6 Rb 0.92800259000927 0.32532381946334 0.44744541501732 85.468 > 2 7 Rb 0.42800259000927 0.82532381946334 0.44744541501732 85.468 > 2 8 Rb 0.92800259000927 0.82532381946334 0.44744541501732 85.468 > 2 9 Rb 0.32199740999073 0.42467618053666 0.94744541501732 85.468 > 3 10 Rb 0.82199740999073 0.42467618053666 0.94744541501732 85.468 > 3 11 Rb 0.32199740999073 0.92467618053666 0.94744541501732 85.468 > 3 12 Rb 0.82199740999073 0.92467618053666 0.94744541501732 85.468 > 3 13 Rb 0.17800259000927 0.42467618053666 0.55255458498268 85.468 > 4 14 Rb 0.67800259000927 0.42467618053666 0.55255458498268 85.468 > 4 15 Rb 0.17800259000927 0.92467618053666 0.55255458498268 85.468 > 4 16 Rb 0.67800259000927 0.92467618053666 0.55255458498268 85.468 > 4 17 Rb 0.42800259000927 0.17467618053666 0.94744541501732 85.468 > 5 18 Rb 0.92800259000927 0.17467618053666 0.94744541501732 85.468 > 5 19 Rb 0.42800259000927 0.67467618053666 0.94744541501732 85.468 > 5 20 Rb 0.92800259000927 0.67467618053666 0.94744541501732 85.468 > 5 21 Rb 0.07199740999073 0.17467618053666 0.55255458498268 85.468 > 6 22 Rb 0.57199740999073 0.17467618053666 0.55255458498268 85.468 > 6 23 Rb 0.07199740999073 0.67467618053666 0.55255458498268 85.468 > 6 24 Rb 0.57199740999073 0.67467618053666 0.55255458498268 85.468 > 6 25 Rb 0.17800259000927 0.07532381946334 0.05255458498268 85.468 > 7 26 Rb 0.67800259000927 0.07532381946334 0.05255458498268 85.468 > 7 27 Rb 0.17800259000927 0.57532381946334 0.05255458498268 85.468 > 7 28 Rb 0.67800259000927 0.57532381946334 0.05255458498268 85.468 > 7 29 Rb 0.32199740999073 0.07532381946334 0.44744541501732 85.468 > 8 30 Rb 0.82199740999073 0.07532381946334 0.44744541501732 85.468 > 8 31 Rb 0.32199740999073 0.57532381946334 0.44744541501732 85.468 > 8 32 Rb 0.82199740999073 0.57532381946334 0.44744541501732 85.468 > 8 *33 Te 0.02991606047648 0.06771545292264 0.10558734721678 127.600 > 9 34 Te 0.52991606047648 0.06771545292264 0.10558734721678 127.600 > 9 35 Te 0.02991606047648 0.56771545292264 0.10558734721678 127.600 > 9 36 Te 0.52991606047648 0.56771545292264 0.10558734721678 127.600 > 9 37 Te 0.47008393952352 0.06771545292264 0.39441265278322 127.600 > 10 38 Te 0.97008393952352 0.06771545292264 0.39441265278322 127.600 > 10 39 Te 0.47008393952352 0.56771545292264 0.39441265278322 127.600 > 10 40 Te 0.97008393952352 0.56771545292264 0.39441265278322 127.600 > 10 41 Te 0.27991606047648 0.18228454707736 0.89441265278322 127.600 > 11 42 Te 0.77991606047648 0.18228454707736 0.89441265278322 127.600 > 11 43 Te 0.27991606047648 0.68228454707736 0.89441265278322 127.600 > 11 44 Te 0.77991606047648 0.68228454707736 0.89441265278322 127.600 > 11 45 Te 0.22008393952352 0.18228454707736 0.60558734721678 127.600 > 12 46 Te 0.72008393952352 0.18228454707736 0.60558734721678 127.600 > 12 47 Te 0.22008393952352 0.68228454707736 0.60558734721678 127.600 > 12 48 Te 0.72008393952352 0.68228454707736 0.60558734721678 127.600 > 12 *49 Te 0.42151613144291 0.32611286917623 0.15761827511724 127.600 > 13 50 Te 0.92151613144291 0.32611286917623 0.15761827511724 127.600 > 13 51 Te 0.42151613144291 0.82611286917623 0.15761827511724 127.600 > 13 52 Te 0.92151613144291 0.82611286917623 0.15761827511724 127.600 > 13 53 Te 0.07848386855709 0.32611286917623 0.34238172488276 127.600 > 14 54 Te 0.57848386855709 0.32611286917623 0.34238172488276 127.600 > 14 55 Te 0.07848386855709 0.82611286917623 0.34238172488276 127.600 > 14 56 Te 0.57848386855709 0.82611286917623 0.34238172488276 127.600 > 14 57 Te 0.17151613144291 0.42388713082377 0.84238172488276 127.600 > 15 58 Te 0.67151613144291 0.42388713082377 0.84238172488276 127.600 > 15 59 Te 0.17151613144291 0.92388713082377 0.84238172488276 127.600 > 15 60 Te 0.67151613144291 0.92388713082377 0.84238172488276 127.600 > 15 61 Te 0.32848386855709 0.42388713082377 0.65761827511724 127.600 > 16 62 Te 0.82848386855709 0.42388713082377 0.65761827511724 127.600 > 16 63 Te 0.32848386855709 0.92388713082377 0.65761827511724 127.600 > 16 64 Te 0.82848386855709 0.92388713082377 0.65761827511724 127.600 > 16 65 Te 0.07848386855709 0.17388713082377 0.84238172488276 127.600 > 17 66 Te 0.57848386855709 0.17388713082377 0.84238172488276 127.600 > 17 67 Te 0.07848386855709 0.67388713082377 0.84238172488276 127.600 > 17 68 Te 0.57848386855709 0.67388713082377 0.84238172488276 127.600 > 17 69 Te 0.42151613144291 0.17388713082377 0.65761827511724 127.600 > 18 70 Te 0.92151613144291 0.17388713082377 0.65761827511724 127.600 > 18 71 Te 0.42151613144291 0.67388713082377 0.65761827511724 127.600 > 18 72 Te 0.92151613144291 0.67388713082377 0.65761827511724 127.600 > 18 73 Te 0.32848386855709 0.07611286917623 0.15761827511724 127.600 > 19 74 Te 0.82848386855709 0.07611286917623 0.15761827511724 127.600 > 19 75 Te 0.32848386855709 0.57611286917623 0.15761827511724 127.600 > 19 76 Te 0.82848386855709 0.57611286917623 0.15761827511724 127.600 > 19 77 Te 0.17151613144291 0.07611286917623 0.34238172488276 127.600 > 20 78 Te 0.67151613144291 0.07611286917623 0.34238172488276 127.600 > 20 79 Te 0.17151613144291 0.57611286917623 0.34238172488276 127.600 > 20 80 Te 0.67151613144291 0.57611286917623 0.34238172488276 127.600 > 20 81 Te 0.27991606047648 0.31771545292264 0.39441265278322 127.600 > 21 82 Te 0.77991606047648 0.31771545292264 0.39441265278322 127.600 > 21 83 Te 0.27991606047648 0.81771545292264 0.39441265278322 127.600 > 21 84 Te 0.77991606047648 0.81771545292264 0.39441265278322 127.600 > 21 85 Te 0.22008393952352 0.31771545292264 0.10558734721678 127.600 > 22 86 Te 0.72008393952352 0.31771545292264 0.10558734721678 127.600 > 22 87 Te 0.22008393952352 0.81771545292264 0.10558734721678 127.600 > 22 88 Te 0.72008393952352 0.81771545292264 0.10558734721678 127.600 > 22 89 Te 0.02991606047648 0.43228454707736 0.60558734721678 127.600 > 23 90 Te 0.52991606047648 0.43228454707736 0.60558734721678 127.600 > 23 91 Te 0.02991606047648 0.93228454707736 0.60558734721678 127.600 > 23 92 Te 0.52991606047648 0.93228454707736 0.60558734721678 127.600 > 23 93 Te 0.47008393952352 0.43228454707736 0.89441265278322 127.600 > 24 94 Te 0.97008393952352 0.43228454707736 0.89441265278322 127.600 > 24 95 Te 0.47008393952352 0.93228454707736 0.89441265278322 127.600 > 24 96 Te 0.97008393952352 0.93228454707736 0.89441265278322 127.600 > 24 *97 Hg 0.25000000000000 0.18932290286980 0.25000000000000 200.590 > 25 98 Hg 0.75000000000000 0.18932290286980 0.25000000000000 200.590 > 25 99 Hg 0.25000000000000 0.68932290286980 0.25000000000000 200.590 > 25 100 Hg 0.75000000000000 0.68932290286980 0.25000000000000 200.590 > 25 101 Hg 0.00000000000000 0.06067709713020 0.75000000000000 200.590 > 26 102 Hg 0.50000000000000 0.06067709713020 0.75000000000000 200.590 > 26 103 Hg 0.00000000000000 0.56067709713020 0.75000000000000 200.590 > 26 104 Hg 0.50000000000000 0.56067709713020 0.75000000000000 200.590 > 26 105 Hg 0.25000000000000 0.31067709713020 0.75000000000000 200.590 > 27 106 Hg 0.75000000000000 0.31067709713020 0.75000000000000 200.590 > 27 107 Hg 0.25000000000000 0.81067709713020 0.75000000000000 200.590 > 27 108 Hg 0.75000000000000 0.81067709713020 0.75000000000000 200.590 > 27 109 Hg 0.00000000000000 0.43932290286980 0.25000000000000 200.590 > 28 110 Hg 0.50000000000000 0.43932290286980 0.25000000000000 200.590 > 28 111 Hg 0.00000000000000 0.93932290286980 0.25000000000000 200.590 > 28 112 Hg 0.50000000000000 0.93932290286980 0.25000000000000 200.590 > 28 *113 Hg 0.07301558706049 0.15527785404913 0.26211076969586 200.590 > 29 114 Hg 0.57301558706049 0.15527785404913 0.26211076969586 200.590 > 29 115 Hg 0.07301558706049 0.65527785404913 0.26211076969586 200.590 > 29 116 Hg 0.57301558706049 0.65527785404913 0.26211076969586 200.590 > 29 117 Hg 0.42698441293951 0.15527785404913 0.23788923030414 200.590 > 30 118 Hg 0.92698441293951 0.15527785404913 0.23788923030414 200.590 > 30 119 Hg 0.42698441293951 0.65527785404913 0.23788923030414 200.590 > 30 120 Hg 0.92698441293951 0.65527785404913 0.23788923030414 200.590 > 30 121 Hg 0.32301558706049 0.09472214595087 0.73788923030414 200.590 > 31 122 Hg 0.82301558706049 0.09472214595087 0.73788923030414 200.590 > 31 123 Hg 0.32301558706049 0.59472214595087 0.73788923030414 200.590 > 31 124 Hg 0.82301558706049 0.59472214595087 0.73788923030414 200.590 > 31 125 Hg 0.17698441293951 0.09472214595087 0.76211076969586 200.590 > 32 126 Hg 0.67698441293951 0.09472214595087 0.76211076969586 200.590 > 32 127 Hg 0.17698441293951 0.59472214595087 0.76211076969586 200.590 > 32 128 Hg 0.67698441293951 0.59472214595087 0.76211076969586 200.590 > 32 129 Hg 0.42698441293951 0.34472214595087 0.73788923030414 200.590 > 33 130 Hg 0.92698441293951 0.34472214595087 0.73788923030414 200.590 > 33 131 Hg 0.42698441293951 0.84472214595087 0.73788923030414 200.590 > 33 132 Hg 0.92698441293951 0.84472214595087 0.73788923030414 200.590 > 33 133 Hg 0.07301558706049 0.34472214595087 0.76211076969586 200.590 > 34 134 Hg 0.57301558706049 0.34472214595087 0.76211076969586 200.590 > 34 135 Hg 0.07301558706049 0.84472214595087 0.76211076969586 200.590 > 34 136 Hg 0.57301558706049 0.84472214595087 0.76211076969586 200.590 > 34 137 Hg 0.17698441293951 0.40527785404913 0.26211076969586 200.590 > 35 138 Hg 0.67698441293951 0.40527785404913 0.26211076969586 200.590 > 35 139 Hg 0.17698441293951 0.90527785404913 0.26211076969586 200.590 > 35 140 Hg 0.67698441293951 0.90527785404913 0.26211076969586 200.590 > 35 141 Hg 0.32301558706049 0.40527785404913 0.23788923030414 200.590 > 36 142 Hg 0.82301558706049 0.40527785404913 0.23788923030414 200.590 > 36 143 Hg 0.32301558706049 0.90527785404913 0.23788923030414 200.590 > 36 144 Hg 0.82301558706049 0.90527785404913 0.23788923030414 200.590 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.1627665 0.0000000 0.0000000 0.0000000 12.7869085 0.0000000 0.0000000 0.0000000 14.6874596 -------------------------- Born effective charges -------------------------- 1 Rb 1.3042184 0.0567459 -0.0871684 -0.0335903 1.2337508 -0.0634375 0.0235689 -0.0695972 1.5741604 2 Rb 1.3042184 -0.0567459 -0.0871684 0.0335903 1.2337508 0.0634375 0.0235689 0.0695972 1.5741604 3 Rb 1.3042184 -0.0567459 0.0871684 0.0335903 1.2337508 -0.0634375 -0.0235689 -0.0695972 1.5741604 4 Rb 1.3042184 0.0567459 0.0871684 -0.0335903 1.2337508 0.0634375 -0.0235689 0.0695972 1.5741604 5 Rb 1.3042184 0.0567459 -0.0871684 -0.0335903 1.2337508 -0.0634375 0.0235689 -0.0695972 1.5741604 6 Rb 1.3042184 -0.0567459 -0.0871684 0.0335903 1.2337508 0.0634375 0.0235689 0.0695972 1.5741604 7 Rb 1.3042184 -0.0567459 0.0871684 0.0335903 1.2337508 -0.0634375 -0.0235689 -0.0695972 1.5741604 8 Rb 1.3042184 0.0567459 0.0871684 -0.0335903 1.2337508 0.0634375 -0.0235689 0.0695972 1.5741604 9 Te -2.3172339 -0.1693314 0.0304511 0.0660729 -2.6884007 -0.0443891 0.3500687 0.1228217 -2.2516487 10 Te -2.3172339 0.1693314 0.0304511 -0.0660729 -2.6884007 0.0443891 0.3500687 -0.1228217 -2.2516487 11 Te -2.3172339 0.1693314 -0.0304511 -0.0660729 -2.6884007 -0.0443891 -0.3500687 0.1228217 -2.2516487 12 Te -2.3172339 -0.1693314 -0.0304511 0.0660729 -2.6884007 0.0443891 -0.3500687 -0.1228217 -2.2516487 13 Te -2.7322480 0.1106669 -0.2614814 0.0801727 -2.8497403 0.0817326 0.1237797 0.0942811 -1.4208865 14 Te -2.7322480 -0.1106669 -0.2614814 -0.0801727 -2.8497403 -0.0817326 0.1237797 -0.0942811 -1.4208865 15 Te -2.7322480 -0.1106669 0.2614814 -0.0801727 -2.8497403 0.0817326 -0.1237797 0.0942811 -1.4208865 16 Te -2.7322480 0.1106669 0.2614814 0.0801727 -2.8497403 -0.0817326 -0.1237797 -0.0942811 -1.4208865 17 Te -2.7322480 0.1106669 -0.2614814 0.0801727 -2.8497403 0.0817326 0.1237797 0.0942811 -1.4208865 18 Te -2.7322480 -0.1106669 -0.2614814 -0.0801727 -2.8497403 -0.0817326 0.1237797 -0.0942811 -1.4208865 19 Te -2.7322480 -0.1106669 0.2614814 -0.0801727 -2.8497403 0.0817326 -0.1237797 0.0942811 -1.4208865 20 Te -2.7322480 0.1106669 0.2614814 0.0801727 -2.8497403 -0.0817326 -0.1237797 -0.0942811 -1.4208865 21 Te -2.3172339 -0.1693314 -0.0304511 0.0660729 -2.6884007 0.0443891 -0.3500687 -0.1228217 -2.2516487 22 Te -2.3172339 0.1693314 -0.0304511 -0.0660729 -2.6884007 -0.0443891 -0.3500687 0.1228217 -2.2516487 23 Te -2.3172339 0.1693314 0.0304511 -0.0660729 -2.6884007 0.0443891 0.3500687 -0.1228217 -2.2516487 24 Te -2.3172339 -0.1693314 0.0304511 0.0660729 -2.6884007 -0.0443891 0.3500687 0.1228217 -2.2516487 25 Hg 2.5549260 0.0000000 -0.6702044 0.0000000 3.2321060 0.0000000 -0.0179475 0.0000000 1.6672810 26 Hg 2.5549260 0.0000000 0.6702044 0.0000000 3.2321060 0.0000000 0.0179475 0.0000000 1.6672810 27 Hg 2.5549260 0.0000000 -0.6702044 0.0000000 3.2321060 0.0000000 -0.0179475 0.0000000 1.6672810 28 Hg 2.5549260 0.0000000 0.6702044 0.0000000 3.2321060 0.0000000 0.0179475 0.0000000 1.6672810 29 Hg 2.4678005 -0.1847342 1.1812308 -0.2282632 2.6883371 0.8188131 0.5450702 0.3156104 1.2647341 30 Hg 2.4678005 0.1847342 1.1812308 0.2282632 2.6883371 -0.8188131 0.5450702 -0.3156104 1.2647341 31 Hg 2.4678005 0.1847342 -1.1812308 0.2282632 2.6883371 0.8188131 -0.5450702 0.3156104 1.2647341 32 Hg 2.4678005 -0.1847342 -1.1812308 -0.2282632 2.6883371 -0.8188131 -0.5450702 -0.3156104 1.2647341 33 Hg 2.4678005 -0.1847342 1.1812308 -0.2282632 2.6883371 0.8188131 0.5450702 0.3156104 1.2647341 34 Hg 2.4678005 0.1847342 1.1812308 0.2282632 2.6883371 -0.8188131 0.5450702 -0.3156104 1.2647341 35 Hg 2.4678005 0.1847342 -1.1812308 0.2282632 2.6883371 0.8188131 -0.5450702 0.3156104 1.2647341 36 Hg 2.4678005 -0.1847342 -1.1812308 -0.2282632 2.6883371 -0.8188131 -0.5450702 -0.3156104 1.2647341 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3053 Number of blocks in projector: 3053 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 652 Use submatrix version of eigh solver. (1) Block: 500 / 652 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 241 eigenvectors found. (2) Complementary block size: 19 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 652 / 652 (1) 143 eigenvectors found. (1) Complementary block size: 19 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 644 Use submatrix version of eigh solver. (1) Block: 500 / 644 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 14 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 644 / 644 (1) 136 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 644 Use submatrix version of eigh solver. (1) Block: 500 / 644 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 644 / 644 (1) 138 eigenvectors found. (1) Complementary block size: 14 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 371 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 371 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 371 Use standard eigh solver. Tree of FC basis block matrices: - (3053, 3012), data: False |-- (371, 366), data: True |-- (371, 366), data: True |-- (371, 366), data: True |-- (644, 636), data: False |-- (644, 6), data: (644, 14) @ (14, 6) |-- (144, 138), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True |-- (644, 636), data: False |-- (644, 8), data: (644, 16) @ (16, 8) |-- (144, 136), data: True |-- (500, 492), data: False |-- (500, 6), data: (500, 14) @ (14, 6) |-- (250, 244), data: True |-- (250, 242), data: True |-- (652, 642), data: False |-- (652, 9), data: (652, 19) @ (19, 9) |-- (152, 143), data: True |-- (500, 490), data: False |-- (500, 9), data: (500, 19) @ (19, 9) |-- (250, 241), data: True |-- (250, 240), data: True ----- Solver_atoms: 1 -- 144 / 144 Time (Solver_compr_matrix_reshape): 0.004 Solver_block: 100 / 560 - Time: 1.086 Solver_block: 200 / 560 - Time: 1.060 Solver_block: 300 / 560 - Time: 1.076 Solver_block: 400 / 560 - Time: 1.064 Solver_block: 500 / 560 - Time: 1.082 Solver_block: 560 / 560 - Time: 0.676 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.169 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (zz) 0.00000000 (zz) Permutation basis: 432/432 Permutation basis: 23760/23760 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 3053 Number of blocks in projector: 3053 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 652 Use submatrix version of eigh solver. (1) Block: 500 / 652 (2) Block: 250 / 500 (2) 240 eigenvectors found. (2) Block: 500 / 500 (2) 241 eigenvectors found. (2) Complementary block size: 19 (2) Compute compressed projector. (2) Use standard solver. (2) 9 eigenvectors found. (1) 490 eigenvectors found. (1) Block: 652 / 652 (1) 143 eigenvectors found. (1) Complementary block size: 19 (1) Compute compressed projector. (1) Use standard solver. (1) 9 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 644 Use submatrix version of eigh solver. (1) Block: 500 / 644 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 244 eigenvectors found. (2) Complementary block size: 14 (2) Compute compressed projector. (2) Use standard solver. (2) 6 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 644 / 644 (1) 136 eigenvectors found. (1) Complementary block size: 16 (1) Compute compressed projector. (1) Use standard solver. (1) 8 eigenvectors found. --- Eigsh_solver_block: 3 / 6 --- Block_size: 644 Use submatrix version of eigh solver. (1) Block: 500 / 644 (2) Block: 250 / 500 (2) 242 eigenvectors found. (2) Block: 500 / 500 (2) 242 eigenvectors found. (2) Complementary block size: 16 (2) Compute compressed projector. (2) Use standard solver. (2) 8 eigenvectors found. (1) 492 eigenvectors found. (1) Block: 644 / 644 (1) 138 eigenvectors found. (1) Complementary block size: 14 (1) Compute compressed projector. (1) Use standard solver. (1) 6 eigenvectors found. --- Eigsh_solver_block: 4 / 6 --- Block_size: 371 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 371 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 371 Use standard eigh solver. Tree of FC basis block matrices: - (3053, 3012), data: False |-- (371, 366), data: True |-- (371, 366), data: True |-- (371, 366), data: True |-- (644, 636), data: False |-- (644, 6), data: (644, 14) @ (14, 6) |-- (144, 138), data: True |-- (500, 492), data: False |-- (500, 8), data: (500, 16) @ (16, 8) |-- (250, 242), data: True |-- (250, 242), data: True |-- (644, 636), data: False |-- (644, 8), data: (644, 16) @ (16, 8) |-- (144, 136), data: True |-- (500, 492), data: False |-- (500, 6), data: (500, 14) @ (14, 6) |-- (250, 244), data: True |-- (250, 242), data: True |-- (652, 642), data: False |-- (652, 9), data: (652, 19) @ (19, 9) |-- (152, 143), data: True |-- (500, 490), data: False |-- (500, 9), data: (500, 19) @ (19, 9) |-- (250, 241), data: True |-- (250, 240), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 07:53:11]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:53:12]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.119320530000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.362277090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.016694570000000 Atomic positions (fractional): 1 Rb 0.14399481998145 0.65064763892667 0.05255458498268 85.468 2 Rb 0.85600518001854 0.65064763892667 0.44744541501732 85.468 3 Rb 0.64399481998146 0.84935236107333 0.94744541501732 85.468 4 Rb 0.35600518001854 0.84935236107333 0.55255458498268 85.468 5 Rb 0.85600518001854 0.34935236107333 0.94744541501732 85.468 6 Rb 0.14399481998145 0.34935236107333 0.55255458498268 85.468 7 Rb 0.35600518001854 0.15064763892667 0.05255458498268 85.468 8 Rb 0.64399481998146 0.15064763892667 0.44744541501732 85.468 9 Te 0.05983212095297 0.13543090584529 0.10558734721678 127.600 10 Te 0.94016787904703 0.13543090584529 0.39441265278322 127.600 11 Te 0.55983212095297 0.36456909415471 0.89441265278322 127.600 12 Te 0.44016787904703 0.36456909415471 0.60558734721678 127.600 13 Te 0.84303226288582 0.65222573835247 0.15761827511724 127.600 14 Te 0.15696773711418 0.65222573835247 0.34238172488276 127.600 15 Te 0.34303226288582 0.84777426164753 0.84238172488276 127.600 16 Te 0.65696773711418 0.84777426164753 0.65761827511724 127.600 17 Te 0.15696773711418 0.34777426164753 0.84238172488276 127.600 18 Te 0.84303226288582 0.34777426164753 0.65761827511724 127.600 19 Te 0.65696773711418 0.15222573835247 0.15761827511724 127.600 20 Te 0.34303226288582 0.15222573835247 0.34238172488276 127.600 21 Te 0.55983212095297 0.63543090584529 0.39441265278322 127.600 22 Te 0.44016787904703 0.63543090584529 0.10558734721678 127.600 23 Te 0.05983212095297 0.86456909415471 0.60558734721678 127.600 24 Te 0.94016787904703 0.86456909415471 0.89441265278322 127.600 25 Hg 0.50000000000000 0.37864580573960 0.25000000000000 200.590 26 Hg 0.00000000000000 0.12135419426040 0.75000000000000 200.590 27 Hg 0.50000000000000 0.62135419426040 0.75000000000000 200.590 28 Hg 0.00000000000000 0.87864580573960 0.25000000000000 200.590 29 Hg 0.14603117412099 0.31055570809826 0.26211076969586 200.590 30 Hg 0.85396882587901 0.31055570809826 0.23788923030414 200.590 31 Hg 0.64603117412099 0.18944429190174 0.73788923030414 200.590 32 Hg 0.35396882587901 0.18944429190174 0.76211076969586 200.590 33 Hg 0.85396882587901 0.68944429190175 0.73788923030414 200.590 34 Hg 0.14603117412099 0.68944429190175 0.76211076969586 200.590 35 Hg 0.35396882587901 0.81055570809825 0.26211076969586 200.590 36 Hg 0.64603117412099 0.81055570809825 0.23788923030414 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 24.238641059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.724554180000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.016694570000000 Atomic positions (fractional): 1 Rb 0.07199740999073 0.32532381946334 0.05255458498268 85.468 > 1 2 Rb 0.57199740999073 0.32532381946334 0.05255458498268 85.468 > 1 3 Rb 0.07199740999073 0.82532381946334 0.05255458498268 85.468 > 1 4 Rb 0.57199740999073 0.82532381946334 0.05255458498268 85.468 > 1 5 Rb 0.42800259000927 0.32532381946334 0.44744541501732 85.468 > 5 6 Rb 0.92800259000927 0.32532381946334 0.44744541501732 85.468 > 5 7 Rb 0.42800259000927 0.82532381946334 0.44744541501732 85.468 > 5 8 Rb 0.92800259000927 0.82532381946334 0.44744541501732 85.468 > 5 9 Rb 0.32199740999073 0.42467618053666 0.94744541501732 85.468 > 9 10 Rb 0.82199740999073 0.42467618053666 0.94744541501732 85.468 > 9 11 Rb 0.32199740999073 0.92467618053666 0.94744541501732 85.468 > 9 12 Rb 0.82199740999073 0.92467618053666 0.94744541501732 85.468 > 9 13 Rb 0.17800259000927 0.42467618053666 0.55255458498268 85.468 > 13 14 Rb 0.67800259000927 0.42467618053666 0.55255458498268 85.468 > 13 15 Rb 0.17800259000927 0.92467618053666 0.55255458498268 85.468 > 13 16 Rb 0.67800259000927 0.92467618053666 0.55255458498268 85.468 > 13 17 Rb 0.42800259000927 0.17467618053666 0.94744541501732 85.468 > 17 18 Rb 0.92800259000927 0.17467618053666 0.94744541501732 85.468 > 17 19 Rb 0.42800259000927 0.67467618053666 0.94744541501732 85.468 > 17 20 Rb 0.92800259000927 0.67467618053666 0.94744541501732 85.468 > 17 21 Rb 0.07199740999073 0.17467618053666 0.55255458498268 85.468 > 21 22 Rb 0.57199740999073 0.17467618053666 0.55255458498268 85.468 > 21 23 Rb 0.07199740999073 0.67467618053666 0.55255458498268 85.468 > 21 24 Rb 0.57199740999073 0.67467618053666 0.55255458498268 85.468 > 21 25 Rb 0.17800259000927 0.07532381946334 0.05255458498268 85.468 > 25 26 Rb 0.67800259000927 0.07532381946334 0.05255458498268 85.468 > 25 27 Rb 0.17800259000927 0.57532381946334 0.05255458498268 85.468 > 25 28 Rb 0.67800259000927 0.57532381946334 0.05255458498268 85.468 > 25 29 Rb 0.32199740999073 0.07532381946334 0.44744541501732 85.468 > 29 30 Rb 0.82199740999073 0.07532381946334 0.44744541501732 85.468 > 29 31 Rb 0.32199740999073 0.57532381946334 0.44744541501732 85.468 > 29 32 Rb 0.82199740999073 0.57532381946334 0.44744541501732 85.468 > 29 33 Te 0.02991606047648 0.06771545292264 0.10558734721678 127.600 > 33 34 Te 0.52991606047648 0.06771545292264 0.10558734721678 127.600 > 33 35 Te 0.02991606047648 0.56771545292264 0.10558734721678 127.600 > 33 36 Te 0.52991606047648 0.56771545292264 0.10558734721678 127.600 > 33 37 Te 0.47008393952352 0.06771545292264 0.39441265278322 127.600 > 37 38 Te 0.97008393952352 0.06771545292264 0.39441265278322 127.600 > 37 39 Te 0.47008393952352 0.56771545292264 0.39441265278322 127.600 > 37 40 Te 0.97008393952352 0.56771545292264 0.39441265278322 127.600 > 37 41 Te 0.27991606047648 0.18228454707736 0.89441265278322 127.600 > 41 42 Te 0.77991606047648 0.18228454707736 0.89441265278322 127.600 > 41 43 Te 0.27991606047648 0.68228454707736 0.89441265278322 127.600 > 41 44 Te 0.77991606047648 0.68228454707736 0.89441265278322 127.600 > 41 45 Te 0.22008393952352 0.18228454707736 0.60558734721678 127.600 > 45 46 Te 0.72008393952352 0.18228454707736 0.60558734721678 127.600 > 45 47 Te 0.22008393952352 0.68228454707736 0.60558734721678 127.600 > 45 48 Te 0.72008393952352 0.68228454707736 0.60558734721678 127.600 > 45 49 Te 0.42151613144291 0.32611286917623 0.15761827511724 127.600 > 49 50 Te 0.92151613144291 0.32611286917623 0.15761827511724 127.600 > 49 51 Te 0.42151613144291 0.82611286917623 0.15761827511724 127.600 > 49 52 Te 0.92151613144291 0.82611286917623 0.15761827511724 127.600 > 49 53 Te 0.07848386855709 0.32611286917623 0.34238172488276 127.600 > 53 54 Te 0.57848386855709 0.32611286917623 0.34238172488276 127.600 > 53 55 Te 0.07848386855709 0.82611286917623 0.34238172488276 127.600 > 53 56 Te 0.57848386855709 0.82611286917623 0.34238172488276 127.600 > 53 57 Te 0.17151613144291 0.42388713082377 0.84238172488276 127.600 > 57 58 Te 0.67151613144291 0.42388713082377 0.84238172488276 127.600 > 57 59 Te 0.17151613144291 0.92388713082377 0.84238172488276 127.600 > 57 60 Te 0.67151613144291 0.92388713082377 0.84238172488276 127.600 > 57 61 Te 0.32848386855709 0.42388713082377 0.65761827511724 127.600 > 61 62 Te 0.82848386855709 0.42388713082377 0.65761827511724 127.600 > 61 63 Te 0.32848386855709 0.92388713082377 0.65761827511724 127.600 > 61 64 Te 0.82848386855709 0.92388713082377 0.65761827511724 127.600 > 61 65 Te 0.07848386855709 0.17388713082377 0.84238172488276 127.600 > 65 66 Te 0.57848386855709 0.17388713082377 0.84238172488276 127.600 > 65 67 Te 0.07848386855709 0.67388713082377 0.84238172488276 127.600 > 65 68 Te 0.57848386855709 0.67388713082377 0.84238172488276 127.600 > 65 69 Te 0.42151613144291 0.17388713082377 0.65761827511724 127.600 > 69 70 Te 0.92151613144291 0.17388713082377 0.65761827511724 127.600 > 69 71 Te 0.42151613144291 0.67388713082377 0.65761827511724 127.600 > 69 72 Te 0.92151613144291 0.67388713082377 0.65761827511724 127.600 > 69 73 Te 0.32848386855709 0.07611286917623 0.15761827511724 127.600 > 73 74 Te 0.82848386855709 0.07611286917623 0.15761827511724 127.600 > 73 75 Te 0.32848386855709 0.57611286917623 0.15761827511724 127.600 > 73 76 Te 0.82848386855709 0.57611286917623 0.15761827511724 127.600 > 73 77 Te 0.17151613144291 0.07611286917623 0.34238172488276 127.600 > 77 78 Te 0.67151613144291 0.07611286917623 0.34238172488276 127.600 > 77 79 Te 0.17151613144291 0.57611286917623 0.34238172488276 127.600 > 77 80 Te 0.67151613144291 0.57611286917623 0.34238172488276 127.600 > 77 81 Te 0.27991606047648 0.31771545292264 0.39441265278322 127.600 > 81 82 Te 0.77991606047648 0.31771545292264 0.39441265278322 127.600 > 81 83 Te 0.27991606047648 0.81771545292264 0.39441265278322 127.600 > 81 84 Te 0.77991606047648 0.81771545292264 0.39441265278322 127.600 > 81 85 Te 0.22008393952352 0.31771545292264 0.10558734721678 127.600 > 85 86 Te 0.72008393952352 0.31771545292264 0.10558734721678 127.600 > 85 87 Te 0.22008393952352 0.81771545292264 0.10558734721678 127.600 > 85 88 Te 0.72008393952352 0.81771545292264 0.10558734721678 127.600 > 85 89 Te 0.02991606047648 0.43228454707736 0.60558734721678 127.600 > 89 90 Te 0.52991606047648 0.43228454707736 0.60558734721678 127.600 > 89 91 Te 0.02991606047648 0.93228454707736 0.60558734721678 127.600 > 89 92 Te 0.52991606047648 0.93228454707736 0.60558734721678 127.600 > 89 93 Te 0.47008393952352 0.43228454707736 0.89441265278322 127.600 > 93 94 Te 0.97008393952352 0.43228454707736 0.89441265278322 127.600 > 93 95 Te 0.47008393952352 0.93228454707736 0.89441265278322 127.600 > 93 96 Te 0.97008393952352 0.93228454707736 0.89441265278322 127.600 > 93 97 Hg 0.25000000000000 0.18932290286980 0.25000000000000 200.590 > 97 98 Hg 0.75000000000000 0.18932290286980 0.25000000000000 200.590 > 97 99 Hg 0.25000000000000 0.68932290286980 0.25000000000000 200.590 > 97 100 Hg 0.75000000000000 0.68932290286980 0.25000000000000 200.590 > 97 101 Hg 0.00000000000000 0.06067709713020 0.75000000000000 200.590 > 101 102 Hg 0.50000000000000 0.06067709713020 0.75000000000000 200.590 > 101 103 Hg 0.00000000000000 0.56067709713020 0.75000000000000 200.590 > 101 104 Hg 0.50000000000000 0.56067709713020 0.75000000000000 200.590 > 101 105 Hg 0.25000000000000 0.31067709713020 0.75000000000000 200.590 > 105 106 Hg 0.75000000000000 0.31067709713020 0.75000000000000 200.590 > 105 107 Hg 0.25000000000000 0.81067709713020 0.75000000000000 200.590 > 105 108 Hg 0.75000000000000 0.81067709713020 0.75000000000000 200.590 > 105 109 Hg 0.00000000000000 0.43932290286980 0.25000000000000 200.590 > 109 110 Hg 0.50000000000000 0.43932290286980 0.25000000000000 200.590 > 109 111 Hg 0.00000000000000 0.93932290286980 0.25000000000000 200.590 > 109 112 Hg 0.50000000000000 0.93932290286980 0.25000000000000 200.590 > 109 113 Hg 0.07301558706049 0.15527785404913 0.26211076969586 200.590 > 113 114 Hg 0.57301558706049 0.15527785404913 0.26211076969586 200.590 > 113 115 Hg 0.07301558706049 0.65527785404913 0.26211076969586 200.590 > 113 116 Hg 0.57301558706049 0.65527785404913 0.26211076969586 200.590 > 113 117 Hg 0.42698441293951 0.15527785404913 0.23788923030414 200.590 > 117 118 Hg 0.92698441293951 0.15527785404913 0.23788923030414 200.590 > 117 119 Hg 0.42698441293951 0.65527785404913 0.23788923030414 200.590 > 117 120 Hg 0.92698441293951 0.65527785404913 0.23788923030414 200.590 > 117 121 Hg 0.32301558706049 0.09472214595087 0.73788923030414 200.590 > 121 122 Hg 0.82301558706049 0.09472214595087 0.73788923030414 200.590 > 121 123 Hg 0.32301558706049 0.59472214595087 0.73788923030414 200.590 > 121 124 Hg 0.82301558706049 0.59472214595087 0.73788923030414 200.590 > 121 125 Hg 0.17698441293951 0.09472214595087 0.76211076969586 200.590 > 125 126 Hg 0.67698441293951 0.09472214595087 0.76211076969586 200.590 > 125 127 Hg 0.17698441293951 0.59472214595087 0.76211076969586 200.590 > 125 128 Hg 0.67698441293951 0.59472214595087 0.76211076969586 200.590 > 125 129 Hg 0.42698441293951 0.34472214595087 0.73788923030414 200.590 > 129 130 Hg 0.92698441293951 0.34472214595087 0.73788923030414 200.590 > 129 131 Hg 0.42698441293951 0.84472214595087 0.73788923030414 200.590 > 129 132 Hg 0.92698441293951 0.84472214595087 0.73788923030414 200.590 > 129 133 Hg 0.07301558706049 0.34472214595087 0.76211076969586 200.590 > 133 134 Hg 0.57301558706049 0.34472214595087 0.76211076969586 200.590 > 133 135 Hg 0.07301558706049 0.84472214595087 0.76211076969586 200.590 > 133 136 Hg 0.57301558706049 0.84472214595087 0.76211076969586 200.590 > 133 137 Hg 0.17698441293951 0.40527785404913 0.26211076969586 200.590 > 137 138 Hg 0.67698441293951 0.40527785404913 0.26211076969586 200.590 > 137 139 Hg 0.17698441293951 0.90527785404913 0.26211076969586 200.590 > 137 140 Hg 0.67698441293951 0.90527785404913 0.26211076969586 200.590 > 137 141 Hg 0.32301558706049 0.40527785404913 0.23788923030414 200.590 > 141 142 Hg 0.82301558706049 0.40527785404913 0.23788923030414 200.590 > 141 143 Hg 0.32301558706049 0.90527785404913 0.23788923030414 200.590 > 141 144 Hg 0.82301558706049 0.90527785404913 0.23788923030414 200.590 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 10.1627665 0.0000000 0.0000000 0.0000000 12.7869085 0.0000000 0.0000000 0.0000000 14.6874596 -------------------------- Born effective charges -------------------------- 1 Rb 1.3042184 0.0567459 -0.0871684 -0.0335903 1.2337508 -0.0634375 0.0235689 -0.0695972 1.5741604 2 Rb 1.3042184 -0.0567459 -0.0871684 0.0335903 1.2337508 0.0634375 0.0235689 0.0695972 1.5741604 3 Rb 1.3042184 -0.0567459 0.0871684 0.0335903 1.2337508 -0.0634375 -0.0235689 -0.0695972 1.5741604 4 Rb 1.3042184 0.0567459 0.0871684 -0.0335903 1.2337508 0.0634375 -0.0235689 0.0695972 1.5741604 5 Rb 1.3042184 0.0567459 -0.0871684 -0.0335903 1.2337508 -0.0634375 0.0235689 -0.0695972 1.5741604 6 Rb 1.3042184 -0.0567459 -0.0871684 0.0335903 1.2337508 0.0634375 0.0235689 0.0695972 1.5741604 7 Rb 1.3042184 -0.0567459 0.0871684 0.0335903 1.2337508 -0.0634375 -0.0235689 -0.0695972 1.5741604 8 Rb 1.3042184 0.0567459 0.0871684 -0.0335903 1.2337508 0.0634375 -0.0235689 0.0695972 1.5741604 9 Te -2.3172339 -0.1693314 0.0304511 0.0660729 -2.6884007 -0.0443891 0.3500687 0.1228217 -2.2516487 10 Te -2.3172339 0.1693314 0.0304511 -0.0660729 -2.6884007 0.0443891 0.3500687 -0.1228217 -2.2516487 11 Te -2.3172339 0.1693314 -0.0304511 -0.0660729 -2.6884007 -0.0443891 -0.3500687 0.1228217 -2.2516487 12 Te -2.3172339 -0.1693314 -0.0304511 0.0660729 -2.6884007 0.0443891 -0.3500687 -0.1228217 -2.2516487 13 Te -2.7322480 0.1106669 -0.2614814 0.0801727 -2.8497403 0.0817326 0.1237797 0.0942811 -1.4208865 14 Te -2.7322480 -0.1106669 -0.2614814 -0.0801727 -2.8497403 -0.0817326 0.1237797 -0.0942811 -1.4208865 15 Te -2.7322480 -0.1106669 0.2614814 -0.0801727 -2.8497403 0.0817326 -0.1237797 0.0942811 -1.4208865 16 Te -2.7322480 0.1106669 0.2614814 0.0801727 -2.8497403 -0.0817326 -0.1237797 -0.0942811 -1.4208865 17 Te -2.7322480 0.1106669 -0.2614814 0.0801727 -2.8497403 0.0817326 0.1237797 0.0942811 -1.4208865 18 Te -2.7322480 -0.1106669 -0.2614814 -0.0801727 -2.8497403 -0.0817326 0.1237797 -0.0942811 -1.4208865 19 Te -2.7322480 -0.1106669 0.2614814 -0.0801727 -2.8497403 0.0817326 -0.1237797 0.0942811 -1.4208865 20 Te -2.7322480 0.1106669 0.2614814 0.0801727 -2.8497403 -0.0817326 -0.1237797 -0.0942811 -1.4208865 21 Te -2.3172339 -0.1693314 -0.0304511 0.0660729 -2.6884007 0.0443891 -0.3500687 -0.1228217 -2.2516487 22 Te -2.3172339 0.1693314 -0.0304511 -0.0660729 -2.6884007 -0.0443891 -0.3500687 0.1228217 -2.2516487 23 Te -2.3172339 0.1693314 0.0304511 -0.0660729 -2.6884007 0.0443891 0.3500687 -0.1228217 -2.2516487 24 Te -2.3172339 -0.1693314 0.0304511 0.0660729 -2.6884007 -0.0443891 0.3500687 0.1228217 -2.2516487 25 Hg 2.5549260 0.0000000 -0.6702044 0.0000000 3.2321060 0.0000000 -0.0179475 0.0000000 1.6672810 26 Hg 2.5549260 0.0000000 0.6702044 0.0000000 3.2321060 0.0000000 0.0179475 0.0000000 1.6672810 27 Hg 2.5549260 0.0000000 -0.6702044 0.0000000 3.2321060 0.0000000 -0.0179475 0.0000000 1.6672810 28 Hg 2.5549260 0.0000000 0.6702044 0.0000000 3.2321060 0.0000000 0.0179475 0.0000000 1.6672810 29 Hg 2.4678005 -0.1847342 1.1812308 -0.2282632 2.6883371 0.8188131 0.5450702 0.3156104 1.2647341 30 Hg 2.4678005 0.1847342 1.1812308 0.2282632 2.6883371 -0.8188131 0.5450702 -0.3156104 1.2647341 31 Hg 2.4678005 0.1847342 -1.1812308 0.2282632 2.6883371 0.8188131 -0.5450702 0.3156104 1.2647341 32 Hg 2.4678005 -0.1847342 -1.1812308 -0.2282632 2.6883371 -0.8188131 -0.5450702 -0.3156104 1.2647341 33 Hg 2.4678005 -0.1847342 1.1812308 -0.2282632 2.6883371 0.8188131 0.5450702 0.3156104 1.2647341 34 Hg 2.4678005 0.1847342 1.1812308 0.2282632 2.6883371 -0.8188131 0.5450702 -0.3156104 1.2647341 35 Hg 2.4678005 0.1847342 -1.1812308 0.2282632 2.6883371 0.8188131 -0.5450702 0.3156104 1.2647341 36 Hg 2.4678005 -0.1847342 -1.1812308 -0.2282632 2.6883371 -0.8188131 -0.5450702 -0.3156104 1.2647341 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 33, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 113, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (yx) 0.00000000 (yx) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:53:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 07:53:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pbcn (60) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.119320530000000 0.000000000000000 0.000000000000000 b 0.000000000000000 7.362277090000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.016694570000000 Atomic positions (fractional): 1 Rb 0.14399481998145 0.65064763892667 0.05255458498268 85.468 2 Rb 0.85600518001854 0.65064763892667 0.44744541501732 85.468 3 Rb 0.64399481998146 0.84935236107333 0.94744541501732 85.468 4 Rb 0.35600518001854 0.84935236107333 0.55255458498268 85.468 5 Rb 0.85600518001854 0.34935236107333 0.94744541501732 85.468 6 Rb 0.14399481998145 0.34935236107333 0.55255458498268 85.468 7 Rb 0.35600518001854 0.15064763892667 0.05255458498268 85.468 8 Rb 0.64399481998146 0.15064763892667 0.44744541501732 85.468 9 Te 0.05983212095297 0.13543090584529 0.10558734721678 127.600 10 Te 0.94016787904703 0.13543090584529 0.39441265278322 127.600 11 Te 0.55983212095297 0.36456909415471 0.89441265278322 127.600 12 Te 0.44016787904703 0.36456909415471 0.60558734721678 127.600 13 Te 0.84303226288582 0.65222573835247 0.15761827511724 127.600 14 Te 0.15696773711418 0.65222573835247 0.34238172488276 127.600 15 Te 0.34303226288582 0.84777426164753 0.84238172488276 127.600 16 Te 0.65696773711418 0.84777426164753 0.65761827511724 127.600 17 Te 0.15696773711418 0.34777426164753 0.84238172488276 127.600 18 Te 0.84303226288582 0.34777426164753 0.65761827511724 127.600 19 Te 0.65696773711418 0.15222573835247 0.15761827511724 127.600 20 Te 0.34303226288582 0.15222573835247 0.34238172488276 127.600 21 Te 0.55983212095297 0.63543090584529 0.39441265278322 127.600 22 Te 0.44016787904703 0.63543090584529 0.10558734721678 127.600 23 Te 0.05983212095297 0.86456909415471 0.60558734721678 127.600 24 Te 0.94016787904703 0.86456909415471 0.89441265278322 127.600 25 Hg 0.50000000000000 0.37864580573960 0.25000000000000 200.590 26 Hg 0.00000000000000 0.12135419426040 0.75000000000000 200.590 27 Hg 0.50000000000000 0.62135419426040 0.75000000000000 200.590 28 Hg 0.00000000000000 0.87864580573960 0.25000000000000 200.590 29 Hg 0.14603117412099 0.31055570809826 0.26211076969586 200.590 30 Hg 0.85396882587901 0.31055570809826 0.23788923030414 200.590 31 Hg 0.64603117412099 0.18944429190174 0.73788923030414 200.590 32 Hg 0.35396882587901 0.18944429190174 0.76211076969586 200.590 33 Hg 0.85396882587901 0.68944429190175 0.73788923030414 200.590 34 Hg 0.14603117412099 0.68944429190175 0.76211076969586 200.590 35 Hg 0.35396882587901 0.81055570809825 0.26211076969586 200.590 36 Hg 0.64603117412099 0.81055570809825 0.23788923030414 200.590 -------------------------------- supercell --------------------------------- Lattice vectors: a 24.238641059999999 0.000000000000000 0.000000000000000 b 0.000000000000000 14.724554180000000 0.000000000000000 c 0.000000000000000 0.000000000000000 14.016694570000000 Atomic positions (fractional): 1 Rb 0.07199740999073 0.32532381946334 0.05255458498268 85.468 > 1 2 Rb 0.57199740999073 0.32532381946334 0.05255458498268 85.468 > 1 3 Rb 0.07199740999073 0.82532381946334 0.05255458498268 85.468 > 1 4 Rb 0.57199740999073 0.82532381946334 0.05255458498268 85.468 > 1 5 Rb 0.42800259000927 0.32532381946334 0.44744541501732 85.468 > 5 6 Rb 0.92800259000927 0.32532381946334 0.44744541501732 85.468 > 5 7 Rb 0.42800259000927 0.82532381946334 0.44744541501732 85.468 > 5 8 Rb 0.92800259000927 0.82532381946334 0.44744541501732 85.468 > 5 9 Rb 0.32199740999073 0.42467618053666 0.94744541501732 85.468 > 9 10 Rb 0.82199740999073 0.42467618053666 0.94744541501732 85.468 > 9 11 Rb 0.32199740999073 0.92467618053666 0.94744541501732 85.468 > 9 12 Rb 0.82199740999073 0.92467618053666 0.94744541501732 85.468 > 9 13 Rb 0.17800259000927 0.42467618053666 0.55255458498268 85.468 > 13 14 Rb 0.67800259000927 0.42467618053666 0.55255458498268 85.468 > 13 15 Rb 0.17800259000927 0.92467618053666 0.55255458498268 85.468 > 13 16 Rb 0.67800259000927 0.92467618053666 0.55255458498268 85.468 > 13 17 Rb 0.42800259000927 0.17467618053666 0.94744541501732 85.468 > 17 18 Rb 0.92800259000927 0.17467618053666 0.94744541501732 85.468 > 17 19 Rb 0.42800259000927 0.67467618053666 0.94744541501732 85.468 > 17 20 Rb 0.92800259000927 0.67467618053666 0.94744541501732 85.468 > 17 21 Rb 0.07199740999073 0.17467618053666 0.55255458498268 85.468 > 21 22 Rb 0.57199740999073 0.17467618053666 0.55255458498268 85.468 > 21 23 Rb 0.07199740999073 0.67467618053666 0.55255458498268 85.468 > 21 24 Rb 0.57199740999073 0.67467618053666 0.55255458498268 85.468 > 21 25 Rb 0.17800259000927 0.07532381946334 0.05255458498268 85.468 > 25 26 Rb 0.67800259000927 0.07532381946334 0.05255458498268 85.468 > 25 27 Rb 0.17800259000927 0.57532381946334 0.05255458498268 85.468 > 25 28 Rb 0.67800259000927 0.57532381946334 0.05255458498268 85.468 > 25 29 Rb 0.32199740999073 0.07532381946334 0.44744541501732 85.468 > 29 30 Rb 0.82199740999073 0.07532381946334 0.44744541501732 85.468 > 29 31 Rb 0.32199740999073 0.57532381946334 0.44744541501732 85.468 > 29 32 Rb 0.82199740999073 0.57532381946334 0.44744541501732 85.468 > 29 33 Te 0.02991606047648 0.06771545292264 0.10558734721678 127.600 > 33 34 Te 0.52991606047648 0.06771545292264 0.10558734721678 127.600 > 33 35 Te 0.02991606047648 0.56771545292264 0.10558734721678 127.600 > 33 36 Te 0.52991606047648 0.56771545292264 0.10558734721678 127.600 > 33 37 Te 0.47008393952352 0.06771545292264 0.39441265278322 127.600 > 37 38 Te 0.97008393952352 0.06771545292264 0.39441265278322 127.600 > 37 39 Te 0.47008393952352 0.56771545292264 0.39441265278322 127.600 > 37 40 Te 0.97008393952352 0.56771545292264 0.39441265278322 127.600 > 37 41 Te 0.27991606047648 0.18228454707736 0.89441265278322 127.600 > 41 42 Te 0.77991606047648 0.18228454707736 0.89441265278322 127.600 > 41 43 Te 0.27991606047648 0.68228454707736 0.89441265278322 127.600 > 41 44 Te 0.77991606047648 0.68228454707736 0.89441265278322 127.600 > 41 45 Te 0.22008393952352 0.18228454707736 0.60558734721678 127.600 > 45 46 Te 0.72008393952352 0.18228454707736 0.60558734721678 127.600 > 45 47 Te 0.22008393952352 0.68228454707736 0.60558734721678 127.600 > 45 48 Te 0.72008393952352 0.68228454707736 0.60558734721678 127.600 > 45 49 Te 0.42151613144291 0.32611286917623 0.15761827511724 127.600 > 49 50 Te 0.92151613144291 0.32611286917623 0.15761827511724 127.600 > 49 51 Te 0.42151613144291 0.82611286917623 0.15761827511724 127.600 > 49 52 Te 0.92151613144291 0.82611286917623 0.15761827511724 127.600 > 49 53 Te 0.07848386855709 0.32611286917623 0.34238172488276 127.600 > 53 54 Te 0.57848386855709 0.32611286917623 0.34238172488276 127.600 > 53 55 Te 0.07848386855709 0.82611286917623 0.34238172488276 127.600 > 53 56 Te 0.57848386855709 0.82611286917623 0.34238172488276 127.600 > 53 57 Te 0.17151613144291 0.42388713082377 0.84238172488276 127.600 > 57 58 Te 0.67151613144291 0.42388713082377 0.84238172488276 127.600 > 57 59 Te 0.17151613144291 0.92388713082377 0.84238172488276 127.600 > 57 60 Te 0.67151613144291 0.92388713082377 0.84238172488276 127.600 > 57 61 Te 0.32848386855709 0.42388713082377 0.65761827511724 127.600 > 61 62 Te 0.82848386855709 0.42388713082377 0.65761827511724 127.600 > 61 63 Te 0.32848386855709 0.92388713082377 0.65761827511724 127.600 > 61 64 Te 0.82848386855709 0.92388713082377 0.65761827511724 127.600 > 61 65 Te 0.07848386855709 0.17388713082377 0.84238172488276 127.600 > 65 66 Te 0.57848386855709 0.17388713082377 0.84238172488276 127.600 > 65 67 Te 0.07848386855709 0.67388713082377 0.84238172488276 127.600 > 65 68 Te 0.57848386855709 0.67388713082377 0.84238172488276 127.600 > 65 69 Te 0.42151613144291 0.17388713082377 0.65761827511724 127.600 > 69 70 Te 0.92151613144291 0.17388713082377 0.65761827511724 127.600 > 69 71 Te 0.42151613144291 0.67388713082377 0.65761827511724 127.600 > 69 72 Te 0.92151613144291 0.67388713082377 0.65761827511724 127.600 > 69 73 Te 0.32848386855709 0.07611286917623 0.15761827511724 127.600 > 73 74 Te 0.82848386855709 0.07611286917623 0.15761827511724 127.600 > 73 75 Te 0.32848386855709 0.57611286917623 0.15761827511724 127.600 > 73 76 Te 0.82848386855709 0.57611286917623 0.15761827511724 127.600 > 73 77 Te 0.17151613144291 0.07611286917623 0.34238172488276 127.600 > 77 78 Te 0.67151613144291 0.07611286917623 0.34238172488276 127.600 > 77 79 Te 0.17151613144291 0.57611286917623 0.34238172488276 127.600 > 77 80 Te 0.67151613144291 0.57611286917623 0.34238172488276 127.600 > 77 81 Te 0.27991606047648 0.31771545292264 0.39441265278322 127.600 > 81 82 Te 0.77991606047648 0.31771545292264 0.39441265278322 127.600 > 81 83 Te 0.27991606047648 0.81771545292264 0.39441265278322 127.600 > 81 84 Te 0.77991606047648 0.81771545292264 0.39441265278322 127.600 > 81 85 Te 0.22008393952352 0.31771545292264 0.10558734721678 127.600 > 85 86 Te 0.72008393952352 0.31771545292264 0.10558734721678 127.600 > 85 87 Te 0.22008393952352 0.81771545292264 0.10558734721678 127.600 > 85 88 Te 0.72008393952352 0.81771545292264 0.10558734721678 127.600 > 85 89 Te 0.02991606047648 0.43228454707736 0.60558734721678 127.600 > 89 90 Te 0.52991606047648 0.43228454707736 0.60558734721678 127.600 > 89 91 Te 0.02991606047648 0.93228454707736 0.60558734721678 127.600 > 89 92 Te 0.52991606047648 0.93228454707736 0.60558734721678 127.600 > 89 93 Te 0.47008393952352 0.43228454707736 0.89441265278322 127.600 > 93 94 Te 0.97008393952352 0.43228454707736 0.89441265278322 127.600 > 93 95 Te 0.47008393952352 0.93228454707736 0.89441265278322 127.600 > 93 96 Te 0.97008393952352 0.93228454707736 0.89441265278322 127.600 > 93 97 Hg 0.25000000000000 0.18932290286980 0.25000000000000 200.590 > 97 98 Hg 0.75000000000000 0.18932290286980 0.25000000000000 200.590 > 97 99 Hg 0.25000000000000 0.68932290286980 0.25000000000000 200.590 > 97 100 Hg 0.75000000000000 0.68932290286980 0.25000000000000 200.590 > 97 101 Hg 0.00000000000000 0.06067709713020 0.75000000000000 200.590 > 101 102 Hg 0.50000000000000 0.06067709713020 0.75000000000000 200.590 > 101 103 Hg 0.00000000000000 0.56067709713020 0.75000000000000 200.590 > 101 104 Hg 0.50000000000000 0.56067709713020 0.75000000000000 200.590 > 101 105 Hg 0.25000000000000 0.31067709713020 0.75000000000000 200.590 > 105 106 Hg 0.75000000000000 0.31067709713020 0.75000000000000 200.590 > 105 107 Hg 0.25000000000000 0.81067709713020 0.75000000000000 200.590 > 105 108 Hg 0.75000000000000 0.81067709713020 0.75000000000000 200.590 > 105 109 Hg 0.00000000000000 0.43932290286980 0.25000000000000 200.590 > 109 110 Hg 0.50000000000000 0.43932290286980 0.25000000000000 200.590 > 109 111 Hg 0.00000000000000 0.93932290286980 0.25000000000000 200.590 > 109 112 Hg 0.50000000000000 0.93932290286980 0.25000000000000 200.590 > 109 113 Hg 0.07301558706049 0.15527785404913 0.26211076969586 200.590 > 113 114 Hg 0.57301558706049 0.15527785404913 0.26211076969586 200.590 > 113 115 Hg 0.07301558706049 0.65527785404913 0.26211076969586 200.590 > 113 116 Hg 0.57301558706049 0.65527785404913 0.26211076969586 200.590 > 113 117 Hg 0.42698441293951 0.15527785404913 0.23788923030414 200.590 > 117 118 Hg 0.92698441293951 0.15527785404913 0.23788923030414 200.590 > 117 119 Hg 0.42698441293951 0.65527785404913 0.23788923030414 200.590 > 117 120 Hg 0.92698441293951 0.65527785404913 0.23788923030414 200.590 > 117 121 Hg 0.32301558706049 0.09472214595087 0.73788923030414 200.590 > 121 122 Hg 0.82301558706049 0.09472214595087 0.73788923030414 200.590 > 121 123 Hg 0.32301558706049 0.59472214595087 0.73788923030414 200.590 > 121 124 Hg 0.82301558706049 0.59472214595087 0.73788923030414 200.590 > 121 125 Hg 0.17698441293951 0.09472214595087 0.76211076969586 200.590 > 125 126 Hg 0.67698441293951 0.09472214595087 0.76211076969586 200.590 > 125 127 Hg 0.17698441293951 0.59472214595087 0.76211076969586 200.590 > 125 128 Hg 0.67698441293951 0.59472214595087 0.76211076969586 200.590 > 125 129 Hg 0.42698441293951 0.34472214595087 0.73788923030414 200.590 > 129 130 Hg 0.92698441293951 0.34472214595087 0.73788923030414 200.590 > 129 131 Hg 0.42698441293951 0.84472214595087 0.73788923030414 200.590 > 129 132 Hg 0.92698441293951 0.84472214595087 0.73788923030414 200.590 > 129 133 Hg 0.07301558706049 0.34472214595087 0.76211076969586 200.590 > 133 134 Hg 0.57301558706049 0.34472214595087 0.76211076969586 200.590 > 133 135 Hg 0.07301558706049 0.84472214595087 0.76211076969586 200.590 > 133 136 Hg 0.57301558706049 0.84472214595087 0.76211076969586 200.590 > 133 137 Hg 0.17698441293951 0.40527785404913 0.26211076969586 200.590 > 137 138 Hg 0.67698441293951 0.40527785404913 0.26211076969586 200.590 > 137 139 Hg 0.17698441293951 0.90527785404913 0.26211076969586 200.590 > 137 140 Hg 0.67698441293951 0.90527785404913 0.26211076969586 200.590 > 137 141 Hg 0.32301558706049 0.40527785404913 0.23788923030414 200.590 > 141 142 Hg 0.82301558706049 0.40527785404913 0.23788923030414 200.590 > 141 143 Hg 0.32301558706049 0.90527785404913 0.23788923030414 200.590 > 141 144 Hg 0.82301558706049 0.90527785404913 0.23788923030414 200.590 > 141 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 10.1627665 0.0000000 0.0000000 0.0000000 12.7869085 0.0000000 0.0000000 0.0000000 14.6874596 -------------------------- Born effective charges -------------------------- 1 Rb 1.3042184 0.0567459 -0.0871684 -0.0335903 1.2337508 -0.0634375 0.0235689 -0.0695972 1.5741604 2 Rb 1.3042184 -0.0567459 -0.0871684 0.0335903 1.2337508 0.0634375 0.0235689 0.0695972 1.5741604 3 Rb 1.3042184 -0.0567459 0.0871684 0.0335903 1.2337508 -0.0634375 -0.0235689 -0.0695972 1.5741604 4 Rb 1.3042184 0.0567459 0.0871684 -0.0335903 1.2337508 0.0634375 -0.0235689 0.0695972 1.5741604 5 Rb 1.3042184 0.0567459 -0.0871684 -0.0335903 1.2337508 -0.0634375 0.0235689 -0.0695972 1.5741604 6 Rb 1.3042184 -0.0567459 -0.0871684 0.0335903 1.2337508 0.0634375 0.0235689 0.0695972 1.5741604 7 Rb 1.3042184 -0.0567459 0.0871684 0.0335903 1.2337508 -0.0634375 -0.0235689 -0.0695972 1.5741604 8 Rb 1.3042184 0.0567459 0.0871684 -0.0335903 1.2337508 0.0634375 -0.0235689 0.0695972 1.5741604 9 Te -2.3172339 -0.1693314 0.0304511 0.0660729 -2.6884007 -0.0443891 0.3500687 0.1228217 -2.2516487 10 Te -2.3172339 0.1693314 0.0304511 -0.0660729 -2.6884007 0.0443891 0.3500687 -0.1228217 -2.2516487 11 Te -2.3172339 0.1693314 -0.0304511 -0.0660729 -2.6884007 -0.0443891 -0.3500687 0.1228217 -2.2516487 12 Te -2.3172339 -0.1693314 -0.0304511 0.0660729 -2.6884007 0.0443891 -0.3500687 -0.1228217 -2.2516487 13 Te -2.7322480 0.1106669 -0.2614814 0.0801727 -2.8497403 0.0817326 0.1237797 0.0942811 -1.4208865 14 Te -2.7322480 -0.1106669 -0.2614814 -0.0801727 -2.8497403 -0.0817326 0.1237797 -0.0942811 -1.4208865 15 Te -2.7322480 -0.1106669 0.2614814 -0.0801727 -2.8497403 0.0817326 -0.1237797 0.0942811 -1.4208865 16 Te -2.7322480 0.1106669 0.2614814 0.0801727 -2.8497403 -0.0817326 -0.1237797 -0.0942811 -1.4208865 17 Te -2.7322480 0.1106669 -0.2614814 0.0801727 -2.8497403 0.0817326 0.1237797 0.0942811 -1.4208865 18 Te -2.7322480 -0.1106669 -0.2614814 -0.0801727 -2.8497403 -0.0817326 0.1237797 -0.0942811 -1.4208865 19 Te -2.7322480 -0.1106669 0.2614814 -0.0801727 -2.8497403 0.0817326 -0.1237797 0.0942811 -1.4208865 20 Te -2.7322480 0.1106669 0.2614814 0.0801727 -2.8497403 -0.0817326 -0.1237797 -0.0942811 -1.4208865 21 Te -2.3172339 -0.1693314 -0.0304511 0.0660729 -2.6884007 0.0443891 -0.3500687 -0.1228217 -2.2516487 22 Te -2.3172339 0.1693314 -0.0304511 -0.0660729 -2.6884007 -0.0443891 -0.3500687 0.1228217 -2.2516487 23 Te -2.3172339 0.1693314 0.0304511 -0.0660729 -2.6884007 0.0443891 0.3500687 -0.1228217 -2.2516487 24 Te -2.3172339 -0.1693314 0.0304511 0.0660729 -2.6884007 -0.0443891 0.3500687 0.1228217 -2.2516487 25 Hg 2.5549260 0.0000000 -0.6702044 0.0000000 3.2321060 0.0000000 -0.0179475 0.0000000 1.6672810 26 Hg 2.5549260 0.0000000 0.6702044 0.0000000 3.2321060 0.0000000 0.0179475 0.0000000 1.6672810 27 Hg 2.5549260 0.0000000 -0.6702044 0.0000000 3.2321060 0.0000000 -0.0179475 0.0000000 1.6672810 28 Hg 2.5549260 0.0000000 0.6702044 0.0000000 3.2321060 0.0000000 0.0179475 0.0000000 1.6672810 29 Hg 2.4678005 -0.1847342 1.1812308 -0.2282632 2.6883371 0.8188131 0.5450702 0.3156104 1.2647341 30 Hg 2.4678005 0.1847342 1.1812308 0.2282632 2.6883371 -0.8188131 0.5450702 -0.3156104 1.2647341 31 Hg 2.4678005 0.1847342 -1.1812308 0.2282632 2.6883371 0.8188131 -0.5450702 0.3156104 1.2647341 32 Hg 2.4678005 -0.1847342 -1.1812308 -0.2282632 2.6883371 -0.8188131 -0.5450702 -0.3156104 1.2647341 33 Hg 2.4678005 -0.1847342 1.1812308 -0.2282632 2.6883371 0.8188131 0.5450702 0.3156104 1.2647341 34 Hg 2.4678005 0.1847342 1.1812308 0.2282632 2.6883371 -0.8188131 0.5450702 -0.3156104 1.2647341 35 Hg 2.4678005 0.1847342 -1.1812308 0.2282632 2.6883371 0.8188131 -0.5450702 0.3156104 1.2647341 36 Hg 2.4678005 -0.1847342 -1.1812308 -0.2282632 2.6883371 -0.8188131 -0.5450702 -0.3156104 1.2647341 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyy) 0.00000000 (yyy) 0.00000000 (yyy) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 7 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: 0.39, Number of G-points: 303, Lambda: 0.14 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: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-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 0.332 ( 0.000 0.000 0.000) 0.000 0.491 ( 0.000 0.000 0.000) 0.000 0.544 ( 0.000 0.000 0.000) 0.000 0.618 ( 0.000 0.000 0.000) 0.000 0.620 ( 0.000 0.000 0.000) 0.000 0.637 ( 0.000 0.000 0.000) 0.000 0.689 ( 0.000 0.000 0.000) 0.000 0.730 ( 0.000 0.000 0.000) 0.000 0.738 ( 0.000 0.000 0.000) 0.000 0.764 ( 0.000 0.000 0.000) 0.000 0.773 ( 0.000 0.000 0.000) 0.000 0.849 ( 0.000 0.000 0.000) 0.000 0.860 ( 0.000 0.000 0.000) 0.000 0.865 ( 0.000 0.000 0.000) 0.000 0.916 ( 0.000 0.000 0.000) 0.000 0.950 ( 0.000 0.000 0.000) 0.000 0.966 ( 0.000 0.000 0.000) 0.000 0.969 ( 0.000 0.000 0.000) 0.000 1.022 ( 0.000 0.000 0.000) 0.000 1.025 ( 0.000 0.000 0.000) 0.000 1.046 ( 0.000 0.000 0.000) 0.000 1.054 ( 0.000 0.000 0.000) 0.000 1.057 ( 0.000 0.000 0.000) 0.000 1.089 ( 0.000 0.000 0.000) 0.000 1.114 ( 0.000 0.000 0.000) 0.000 1.156 ( 0.000 0.000 0.000) 0.000 1.161 ( 0.000 0.000 0.000) 0.000 1.209 ( 0.000 0.000 0.000) 0.000 1.240 ( 0.000 0.000 0.000) 0.000 1.272 ( 0.000 0.000 0.000) 0.000 1.277 ( 0.000 0.000 0.000) 0.000 1.287 ( 0.000 0.000 0.000) 0.000 1.304 ( 0.000 0.000 0.000) 0.000 1.333 ( 0.000 0.000 0.000) 0.000 1.358 ( 0.000 0.000 0.000) 0.000 1.360 ( 0.000 0.000 0.000) 0.000 1.389 ( 0.000 0.000 0.000) 0.000 1.408 ( 0.000 0.000 0.000) 0.000 1.524 ( 0.000 0.000 0.000) 0.000 1.570 ( 0.000 0.000 0.000) 0.000 1.599 ( 0.000 0.000 0.000) 0.000 1.660 ( 0.000 0.000 0.000) 0.000 1.672 ( 0.000 0.000 0.000) 0.000 1.687 ( 0.000 0.000 0.000) 0.000 1.694 ( 0.000 0.000 0.000) 0.000 1.779 ( 0.000 0.000 0.000) 0.000 1.893 ( 0.000 0.000 0.000) 0.000 1.945 ( 0.000 0.000 0.000) 0.000 1.968 ( 0.000 0.000 0.000) 0.000 1.992 ( 0.000 0.000 0.000) 0.000 2.022 ( 0.000 0.000 0.000) 0.000 2.039 ( 0.000 0.000 0.000) 0.000 2.060 ( 0.000 0.000 0.000) 0.000 2.097 ( 0.000 0.000 0.000) 0.000 2.124 ( 0.000 0.000 0.000) 0.000 2.167 ( 0.000 0.000 0.000) 0.000 2.208 ( 0.000 0.000 0.000) 0.000 2.240 ( 0.000 0.000 0.000) 0.000 2.247 ( 0.000 0.000 0.000) 0.000 2.275 ( 0.000 0.000 0.000) 0.000 2.295 ( 0.000 0.000 0.000) 0.000 2.423 ( 0.000 0.000 0.000) 0.000 2.440 ( 0.000 0.000 0.000) 0.000 2.443 ( 0.000 0.000 0.000) 0.000 2.561 ( 0.000 0.000 0.000) 0.000 2.900 ( 0.000 0.000 0.000) 0.000 2.911 ( 0.000 0.000 0.000) 0.000 2.940 ( 0.000 0.000 0.000) 0.000 2.944 ( 0.000 0.000 0.000) 0.000 2.944 ( 0.000 0.000 0.000) 0.000 2.962 ( 0.000 0.000 0.000) 0.000 3.011 ( 0.000 0.000 0.000) 0.000 3.021 ( 0.000 0.000 0.000) 0.000 3.033 ( 0.000 0.000 0.000) 0.000 3.063 ( 0.000 0.000 0.000) 0.000 3.121 ( 0.000 0.000 0.000) 0.000 3.131 ( 0.000 0.000 0.000) 0.000 3.187 ( 0.000 0.000 0.000) 0.000 3.213 ( 0.000 0.000 0.000) 0.000 3.255 ( 0.000 0.000 0.000) 0.000 3.262 ( 0.000 0.000 0.000) 0.000 3.300 ( 0.000 0.000 0.000) 0.000 3.309 ( 0.000 0.000 0.000) 0.000 3.310 ( 0.000 0.000 0.000) 0.000 3.319 ( 0.000 0.000 0.000) 0.000 3.397 ( 0.000 0.000 0.000) 0.000 3.422 ( 0.000 0.000 0.000) 0.000 3.561 ( 0.000 0.000 0.000) 0.000 3.566 ( 0.000 0.000 0.000) 0.000 3.687 ( 0.000 0.000 0.000) 0.000 3.701 ( 0.000 0.000 0.000) 0.000 3.706 ( 0.000 0.000 0.000) 0.000 3.719 ( 0.000 0.000 0.000) 0.000 3.740 ( 0.000 0.000 0.000) 0.000 3.750 ( 0.000 0.000 0.000) 0.000 3.873 ( 0.000 0.000 0.000) 0.000 3.913 ( 0.000 0.000 0.000) 0.000 4.553 ( 0.000 0.000 0.000) 0.000 4.573 ( 0.000 0.000 0.000) 0.000 4.587 ( 0.000 0.000 0.000) 0.000 4.652 ( 0.000 0.000 0.000) 0.000 4.674 ( 0.000 0.000 0.000) 0.000 4.695 ( 0.000 0.000 0.000) 0.000 4.722 ( 0.000 0.000 0.000) 0.000 4.764 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/36) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.190 ( 8.739 0.000 0.000) 8.739 0.277 ( 13.426 0.000 0.000) 13.426 0.403 ( 13.272 0.000 0.000) 13.272 0.462 ( 9.522 0.000 0.000) 9.522 0.492 ( 1.174 0.000 0.000) 1.174 0.565 ( 2.420 0.000 0.000) 2.420 0.606 ( -1.256 0.000 0.000) 1.256 0.611 ( -0.784 0.000 0.000) 0.784 0.687 ( 0.262 0.000 0.000) 0.262 0.700 ( 1.637 0.000 0.000) 1.637 0.738 ( 1.254 0.000 0.000) 1.254 0.763 ( 0.065 0.000 0.000) 0.065 0.792 ( 2.085 0.000 0.000) 2.085 0.798 ( -3.780 0.000 0.000) 3.780 0.806 ( -1.034 0.000 0.000) 1.034 0.808 ( 0.320 0.000 0.000) 0.320 0.861 ( 0.112 0.000 0.000) 0.112 0.918 ( -5.321 0.000 0.000) 5.321 0.931 ( -0.323 0.000 0.000) 0.323 0.949 ( -1.756 0.000 0.000) 1.756 0.963 ( -1.413 0.000 0.000) 1.413 0.977 ( -1.523 0.000 0.000) 1.523 0.987 ( -5.090 0.000 0.000) 5.090 1.007 ( -5.346 0.000 0.000) 5.346 1.016 ( 1.255 0.000 0.000) 1.255 1.040 ( -1.146 0.000 0.000) 1.146 1.047 ( 0.314 0.000 0.000) 0.314 1.150 ( -6.329 0.000 0.000) 6.329 1.167 ( 0.328 0.000 0.000) 0.328 1.174 ( 2.067 0.000 0.000) 2.067 1.230 ( 1.564 0.000 0.000) 1.564 1.258 ( 0.649 0.000 0.000) 0.649 1.284 ( 7.076 0.000 0.000) 7.076 1.299 ( 2.115 0.000 0.000) 2.115 1.326 ( 0.466 0.000 0.000) 0.466 1.330 ( 1.192 0.000 0.000) 1.192 1.342 ( -1.446 0.000 0.000) 1.446 1.351 ( 1.475 0.000 0.000) 1.475 1.382 ( -0.815 0.000 0.000) 0.815 1.383 ( 0.423 0.000 0.000) 0.423 1.389 ( -0.289 0.000 0.000) 0.289 1.524 ( -2.364 0.000 0.000) 2.364 1.530 ( -9.455 0.000 0.000) 9.455 1.581 ( 2.394 0.000 0.000) 2.394 1.594 ( -0.642 0.000 0.000) 0.642 1.710 ( 3.760 0.000 0.000) 3.760 1.719 ( 2.451 0.000 0.000) 2.451 1.759 ( 2.524 0.000 0.000) 2.524 1.797 ( -1.067 0.000 0.000) 1.067 1.840 ( -3.184 0.000 0.000) 3.184 1.891 ( -7.285 0.000 0.000) 7.285 1.937 ( -3.301 0.000 0.000) 3.301 1.978 ( 0.969 0.000 0.000) 0.969 2.038 ( -1.198 0.000 0.000) 1.198 2.039 ( 0.823 0.000 0.000) 0.823 2.073 ( 0.583 0.000 0.000) 0.583 2.102 ( 0.188 0.000 0.000) 0.188 2.114 ( 1.285 0.000 0.000) 1.285 2.189 ( 0.471 0.000 0.000) 0.471 2.197 ( -0.937 0.000 0.000) 0.937 2.225 ( 2.979 0.000 0.000) 2.979 2.303 ( 3.195 0.000 0.000) 3.195 2.329 ( 4.157 0.000 0.000) 4.157 2.381 ( 6.333 0.000 0.000) 6.333 2.399 ( -2.395 0.000 0.000) 2.395 2.420 ( -1.828 0.000 0.000) 1.828 2.524 ( -3.370 0.000 0.000) 3.370 2.606 ( -3.575 0.000 0.000) 3.575 2.927 ( -0.417 0.000 0.000) 0.417 2.929 ( 0.759 0.000 0.000) 0.759 2.940 ( 0.348 0.000 0.000) 0.348 2.962 ( 0.712 0.000 0.000) 0.712 2.969 ( 0.579 0.000 0.000) 0.579 3.001 ( -0.867 0.000 0.000) 0.867 3.043 ( 1.525 0.000 0.000) 1.525 3.045 ( 1.196 0.000 0.000) 1.196 3.062 ( -0.008 0.000 0.000) 0.008 3.113 ( -0.909 0.000 0.000) 0.909 3.131 ( 0.009 0.000 0.000) 0.009 3.147 ( -0.854 0.000 0.000) 0.854 3.197 ( 0.998 0.000 0.000) 0.998 3.229 ( 1.707 0.000 0.000) 1.707 3.261 ( 0.092 0.000 0.000) 0.092 3.266 ( -2.088 0.000 0.000) 2.088 3.291 ( -1.140 0.000 0.000) 1.140 3.303 ( -0.385 0.000 0.000) 0.385 3.366 ( 0.311 0.000 0.000) 0.311 3.371 ( 2.157 0.000 0.000) 2.157 3.422 ( 0.700 0.000 0.000) 0.700 3.432 ( 2.779 0.000 0.000) 2.779 3.539 ( -2.133 0.000 0.000) 2.133 3.545 ( -1.915 0.000 0.000) 1.915 3.682 ( 0.434 0.000 0.000) 0.434 3.706 ( 0.408 0.000 0.000) 0.408 3.719 ( -0.054 0.000 0.000) 0.054 3.731 ( -0.923 0.000 0.000) 0.923 3.748 ( 2.919 0.000 0.000) 2.919 3.856 ( -1.574 0.000 0.000) 1.574 3.863 ( 0.588 0.000 0.000) 0.588 3.904 ( -0.883 0.000 0.000) 0.883 4.558 ( 0.394 0.000 0.000) 0.394 4.572 ( -0.137 0.000 0.000) 0.137 4.591 ( 0.364 0.000 0.000) 0.364 4.626 ( -1.383 0.000 0.000) 1.383 4.704 ( 1.803 0.000 0.000) 1.803 4.722 ( -0.025 0.000 0.000) 0.025 4.728 ( -0.258 0.000 0.000) 0.258 4.758 ( -0.658 0.000 0.000) 0.658 ======================= Grid point 2 (3/36) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.352 ( -6.714 0.000 0.000) 6.714 0.352 ( 6.714 0.000 0.000) 6.714 0.528 ( -9.636 0.000 0.000) 9.636 0.528 ( 9.636 0.000 0.000) 9.636 0.575 ( -1.608 0.000 0.000) 1.608 0.575 ( 1.608 0.000 0.000) 1.608 0.612 ( -4.573 0.000 0.000) 4.573 0.612 ( 4.573 0.000 0.000) 4.573 0.736 ( -3.320 0.000 0.000) 3.320 0.736 ( 3.320 0.000 0.000) 3.320 0.766 ( -3.470 0.000 0.000) 3.470 0.766 ( 3.470 0.000 0.000) 3.470 0.791 ( -4.439 0.000 0.000) 4.439 0.791 ( 4.439 0.000 0.000) 4.439 0.833 ( -6.673 0.000 0.000) 6.673 0.833 ( 6.673 0.000 0.000) 6.673 0.873 ( -5.386 0.000 0.000) 5.386 0.873 ( 5.386 0.000 0.000) 5.386 0.891 ( -2.901 0.000 0.000) 2.901 0.891 ( 2.901 0.000 0.000) 2.901 0.898 ( -5.323 0.000 0.000) 5.323 0.898 ( 5.323 0.000 0.000) 5.323 0.942 ( -0.653 0.000 0.000) 0.653 0.942 ( 0.653 0.000 0.000) 0.653 1.042 ( -1.859 0.000 0.000) 1.859 1.042 ( 1.859 0.000 0.000) 1.859 1.049 ( -0.805 0.000 0.000) 0.805 1.049 ( 0.805 0.000 0.000) 0.805 1.178 ( -0.804 0.000 0.000) 0.804 1.178 ( 0.804 0.000 0.000) 0.804 1.269 ( -1.322 0.000 0.000) 1.322 1.269 ( 1.322 0.000 0.000) 1.322 1.313 ( -0.676 0.000 0.000) 0.676 1.313 ( 0.676 0.000 0.000) 0.676 1.336 ( -0.295 0.000 0.000) 0.295 1.336 ( 0.295 0.000 0.000) 0.295 1.364 ( -2.521 0.000 0.000) 2.521 1.364 ( 2.521 0.000 0.000) 2.521 1.394 ( -2.618 0.000 0.000) 2.618 1.394 ( 2.618 0.000 0.000) 2.618 1.395 ( -2.061 0.000 0.000) 2.061 1.395 ( 2.061 0.000 0.000) 2.061 1.555 ( -4.153 0.000 0.000) 4.153 1.555 ( 4.153 0.000 0.000) 4.153 1.656 ( -7.086 0.000 0.000) 7.086 1.656 ( 7.086 0.000 0.000) 7.086 1.774 ( -2.996 0.000 0.000) 2.996 1.774 ( 2.996 0.000 0.000) 2.996 1.801 ( -4.073 0.000 0.000) 4.073 1.801 ( 4.073 0.000 0.000) 4.073 1.842 ( -4.958 0.000 0.000) 4.958 1.842 ( 4.958 0.000 0.000) 4.958 2.006 ( -1.607 0.000 0.000) 1.607 2.006 ( 1.607 0.000 0.000) 1.607 2.060 ( -1.124 0.000 0.000) 1.124 2.060 ( 1.124 0.000 0.000) 1.124 2.123 ( -0.921 0.000 0.000) 0.921 2.123 ( 0.921 0.000 0.000) 0.921 2.186 ( -0.242 0.000 0.000) 0.242 2.186 ( 0.242 0.000 0.000) 0.242 2.323 ( -4.846 0.000 0.000) 4.846 2.323 ( 4.846 0.000 0.000) 4.846 2.369 ( -3.046 0.000 0.000) 3.046 2.369 ( 3.046 0.000 0.000) 3.046 2.433 ( -5.149 0.000 0.000) 5.149 2.433 ( 5.149 0.000 0.000) 5.149 2.508 ( -5.684 0.000 0.000) 5.684 2.508 ( 5.684 0.000 0.000) 5.684 2.925 ( -0.209 0.000 0.000) 0.209 2.925 ( 0.209 0.000 0.000) 0.209 2.963 ( -0.758 0.000 0.000) 0.758 2.963 ( 0.758 0.000 0.000) 0.758 2.983 ( -0.772 0.000 0.000) 0.772 2.983 ( 0.772 0.000 0.000) 0.772 3.062 ( -0.224 0.000 0.000) 0.224 3.062 ( 0.224 0.000 0.000) 0.224 3.080 ( -1.971 0.000 0.000) 1.971 3.080 ( 1.971 0.000 0.000) 1.971 3.134 ( -0.359 0.000 0.000) 0.359 3.134 ( 0.359 0.000 0.000) 0.359 3.226 ( -1.711 0.000 0.000) 1.711 3.226 ( 1.711 0.000 0.000) 1.711 3.269 ( -0.866 0.000 0.000) 0.866 3.269 ( 0.866 0.000 0.000) 0.866 3.277 ( -2.120 0.000 0.000) 2.120 3.277 ( 2.120 0.000 0.000) 2.120 3.376 ( -0.647 0.000 0.000) 0.647 3.376 ( 0.647 0.000 0.000) 0.647 3.477 ( -3.544 0.000 0.000) 3.544 3.477 ( 3.544 0.000 0.000) 3.544 3.493 ( -2.942 0.000 0.000) 2.942 3.493 ( 2.942 0.000 0.000) 2.942 3.704 ( -1.458 0.000 0.000) 1.458 3.704 ( 1.458 0.000 0.000) 1.458 3.715 ( -0.353 0.000 0.000) 0.353 3.715 ( 0.353 0.000 0.000) 0.353 3.810 ( -2.843 0.000 0.000) 2.843 3.810 ( 2.843 0.000 0.000) 2.843 3.882 ( -1.130 0.000 0.000) 1.130 3.882 ( 1.130 0.000 0.000) 1.130 4.567 ( -0.400 0.000 0.000) 0.400 4.567 ( 0.400 0.000 0.000) 0.400 4.603 ( -0.815 0.000 0.000) 0.815 4.603 ( 0.815 0.000 0.000) 0.815 4.723 ( -0.150 0.000 0.000) 0.150 4.723 ( 0.150 0.000 0.000) 0.150 4.737 ( -1.310 0.000 0.000) 1.310 4.737 ( 1.310 0.000 0.000) 1.310 ======================= Grid point 5 (4/36) ======================= q-point: ( 0.00 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.187 ( 0.000 9.703 0.000) 9.703 0.243 ( 0.000 11.475 0.000) 11.475 0.387 ( 0.000 5.213 0.000) 5.213 0.457 ( 0.000 22.637 0.000) 22.637 0.527 ( 0.000 2.859 0.000) 2.859 0.570 ( 0.000 -2.691 0.000) 2.691 0.587 ( 0.000 3.374 0.000) 3.374 0.637 ( 0.000 -0.243 0.000) 0.243 0.640 ( 0.000 -3.175 0.000) 3.175 0.650 ( 0.000 1.402 0.000) 1.402 0.715 ( 0.000 -2.065 0.000) 2.065 0.738 ( 0.000 -6.493 0.000) 6.493 0.748 ( 0.000 0.406 0.000) 0.406 0.753 ( 0.000 -0.552 0.000) 0.552 0.825 ( 0.000 0.033 0.000) 0.033 0.828 ( 0.000 -2.247 0.000) 2.247 0.836 ( 0.000 -3.471 0.000) 3.471 0.862 ( 0.000 -3.952 0.000) 3.952 0.900 ( 0.000 -5.102 0.000) 5.102 0.951 ( 0.000 -0.387 0.000) 0.387 0.991 ( 0.000 -3.960 0.000) 3.960 0.995 ( 0.000 1.455 0.000) 1.455 1.007 ( 0.000 0.173 0.000) 0.173 1.041 ( 0.000 0.315 0.000) 0.315 1.081 ( 0.000 -0.902 0.000) 0.902 1.088 ( 0.000 -0.230 0.000) 0.230 1.103 ( 0.000 2.360 0.000) 2.360 1.132 ( 0.000 2.016 0.000) 2.016 1.173 ( 0.000 1.077 0.000) 1.077 1.181 ( 0.000 2.168 0.000) 2.168 1.233 ( 0.000 1.562 0.000) 1.562 1.242 ( 0.000 -2.333 0.000) 2.333 1.256 ( 0.000 0.760 0.000) 0.760 1.285 ( 0.000 -0.548 0.000) 0.548 1.290 ( 0.000 -0.969 0.000) 0.969 1.312 ( 0.000 1.124 0.000) 1.124 1.331 ( 0.000 1.215 0.000) 1.215 1.365 ( 0.000 0.796 0.000) 0.796 1.373 ( 0.000 0.785 0.000) 0.785 1.375 ( 0.000 0.010 0.000) 0.010 1.426 ( 0.000 1.521 0.000) 1.521 1.516 ( 0.000 -1.203 0.000) 1.203 1.572 ( 0.000 -0.078 0.000) 0.078 1.586 ( 0.000 -1.396 0.000) 1.396 1.630 ( 0.000 -3.319 0.000) 3.319 1.650 ( 0.000 -0.821 0.000) 0.821 1.667 ( 0.000 -1.792 0.000) 1.792 1.668 ( 0.000 -2.475 0.000) 2.475 1.796 ( 0.000 1.473 0.000) 1.473 1.907 ( 0.000 0.737 0.000) 0.737 1.938 ( 0.000 -2.192 0.000) 2.192 1.957 ( 0.000 0.919 0.000) 0.919 1.986 ( 0.000 -2.449 0.000) 2.449 2.050 ( 0.000 0.657 0.000) 0.657 2.057 ( 0.000 -0.034 0.000) 0.034 2.103 ( 0.000 0.294 0.000) 0.294 2.111 ( 0.000 -1.204 0.000) 1.204 2.181 ( 0.000 2.336 0.000) 2.336 2.188 ( 0.000 -1.011 0.000) 1.011 2.189 ( 0.000 0.769 0.000) 0.769 2.256 ( 0.000 -1.341 0.000) 1.341 2.265 ( 0.000 1.725 0.000) 1.725 2.277 ( 0.000 3.355 0.000) 3.355 2.291 ( 0.000 -0.331 0.000) 0.331 2.434 ( 0.000 -0.887 0.000) 0.887 2.448 ( 0.000 0.651 0.000) 0.651 2.448 ( 0.000 2.196 0.000) 2.196 2.558 ( 0.000 -0.307 0.000) 0.307 2.858 ( 0.000 -3.130 0.000) 3.130 2.896 ( 0.000 -2.020 0.000) 2.020 2.914 ( 0.000 -2.049 0.000) 2.049 2.930 ( 0.000 -1.404 0.000) 1.404 2.946 ( 0.000 -1.182 0.000) 1.182 2.968 ( 0.000 1.539 0.000) 1.539 2.996 ( 0.000 -3.220 0.000) 3.220 3.000 ( 0.000 -1.192 0.000) 1.192 3.040 ( 0.000 1.805 0.000) 1.805 3.043 ( 0.000 -1.974 0.000) 1.974 3.126 ( 0.000 -0.731 0.000) 0.731 3.128 ( 0.000 0.512 0.000) 0.512 3.211 ( 0.000 2.291 0.000) 2.291 3.260 ( 0.000 1.166 0.000) 1.166 3.302 ( 0.000 0.171 0.000) 0.171 3.303 ( 0.000 3.226 0.000) 3.226 3.306 ( 0.000 0.378 0.000) 0.378 3.307 ( 0.000 1.206 0.000) 1.206 3.335 ( 0.000 2.192 0.000) 2.192 3.358 ( 0.000 1.752 0.000) 1.752 3.410 ( 0.000 2.118 0.000) 2.118 3.459 ( 0.000 4.097 0.000) 4.097 3.503 ( 0.000 -4.720 0.000) 4.720 3.537 ( 0.000 -2.179 0.000) 2.179 3.714 ( 0.000 0.796 0.000) 0.796 3.715 ( 0.000 1.310 0.000) 1.310 3.756 ( 0.000 0.593 0.000) 0.593 3.764 ( 0.000 1.979 0.000) 1.979 3.770 ( 0.000 3.399 0.000) 3.399 3.836 ( 0.000 -3.616 0.000) 3.616 3.871 ( 0.000 -3.970 0.000) 3.970 3.960 ( 0.000 -0.637 0.000) 0.637 4.541 ( 0.000 -1.025 0.000) 1.025 4.583 ( 0.000 0.947 0.000) 0.947 4.636 ( 0.000 -1.555 0.000) 1.555 4.676 ( 0.000 -1.906 0.000) 1.906 4.685 ( 0.000 0.887 0.000) 0.887 4.706 ( 0.000 0.375 0.000) 0.375 4.732 ( 0.000 0.877 0.000) 0.877 4.742 ( 0.000 -2.203 0.000) 2.203 ======================= Grid point 6 (5/36) ======================= q-point: ( 0.25 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.276 ( 6.743 7.292 0.000) 9.932 0.331 ( 7.332 7.277 0.000) 10.330 0.479 ( 4.289 3.213 0.000) 5.359 0.516 ( 1.799 3.690 0.000) 4.105 0.563 ( -0.600 -2.438 0.000) 2.511 0.580 ( 0.466 3.531 0.000) 3.562 0.627 ( 10.776 10.474 0.000) 15.027 0.628 ( -1.801 0.341 0.000) 1.833 0.686 ( 3.358 1.226 0.000) 3.575 0.687 ( -0.516 -1.186 0.000) 1.294 0.712 ( 1.232 -2.355 0.000) 2.658 0.730 ( 0.426 -1.514 0.000) 1.573 0.744 ( 1.420 -3.597 0.000) 3.867 0.771 ( 1.585 -0.822 0.000) 1.786 0.803 ( 0.110 -0.795 0.000) 0.803 0.808 ( -1.068 -0.644 0.000) 1.247 0.829 ( -2.440 -3.535 0.000) 4.295 0.868 ( 1.094 -2.580 0.000) 2.803 0.884 ( -1.241 -3.855 0.000) 4.050 0.925 ( -2.514 -0.473 0.000) 2.558 0.957 ( -3.574 0.753 0.000) 3.653 0.962 ( -1.632 -1.679 0.000) 2.341 1.011 ( -4.660 -0.367 0.000) 4.675 1.028 ( -2.076 0.790 0.000) 2.221 1.028 ( -0.681 0.277 0.000) 0.735 1.049 ( 0.171 -0.189 0.000) 0.254 1.061 ( -1.927 1.282 0.000) 2.314 1.162 ( -3.633 1.794 0.000) 4.052 1.162 ( -0.137 -0.314 0.000) 0.343 1.184 ( 0.075 -0.421 0.000) 0.428 1.231 ( 1.100 1.494 0.000) 1.856 1.252 ( -0.332 -0.509 0.000) 0.608 1.281 ( 2.115 -1.488 0.000) 2.586 1.292 ( 2.699 0.310 0.000) 2.716 1.307 ( 0.062 -1.906 0.000) 1.907 1.337 ( -0.077 -0.061 0.000) 0.098 1.338 ( 0.952 -0.947 0.000) 1.343 1.362 ( -0.857 0.610 0.000) 1.052 1.377 ( 2.132 1.997 0.000) 2.921 1.395 ( 0.672 1.205 0.000) 1.379 1.424 ( 2.249 2.664 0.000) 3.486 1.515 ( -2.233 -0.974 0.000) 2.436 1.526 ( -5.233 -0.646 0.000) 5.272 1.579 ( -0.706 -1.474 0.000) 1.634 1.597 ( -0.021 1.580 0.000) 1.580 1.678 ( 2.559 -2.770 0.000) 3.771 1.683 ( 4.079 -2.517 0.000) 4.793 1.739 ( 3.204 -1.871 0.000) 3.711 1.799 ( -0.543 0.177 0.000) 0.572 1.844 ( -3.929 0.383 0.000) 3.948 1.898 ( -6.109 -0.638 0.000) 6.142 1.946 ( -3.319 0.445 0.000) 3.349 1.981 ( 0.155 -0.672 0.000) 0.690 2.027 ( -0.423 0.339 0.000) 0.542 2.032 ( -1.263 -0.284 0.000) 1.294 2.066 ( -0.518 -1.021 0.000) 1.145 2.105 ( 1.372 -0.308 0.000) 1.406 2.133 ( -0.732 2.805 0.000) 2.899 2.194 ( -0.229 -0.236 0.000) 0.329 2.195 ( -0.101 0.346 0.000) 0.360 2.252 ( 2.989 2.324 0.000) 3.786 2.314 ( 2.365 -0.123 0.000) 2.368 2.351 ( 4.193 -2.009 0.000) 4.650 2.352 ( 3.229 2.053 0.000) 3.826 2.415 ( -2.287 1.571 0.000) 2.774 2.441 ( -0.372 1.061 0.000) 1.124 2.528 ( -2.611 0.360 0.000) 2.635 2.535 ( 1.595 -4.747 0.000) 5.008 2.897 ( -0.749 -2.710 0.000) 2.812 2.897 ( 1.463 -4.174 0.000) 4.423 2.918 ( 0.338 -1.659 0.000) 1.694 2.960 ( -0.131 -1.890 0.000) 1.894 2.966 ( 0.392 0.846 0.000) 0.932 2.969 ( 3.128 -5.320 0.000) 6.172 2.988 ( 1.414 -1.642 0.000) 2.167 3.017 ( 1.758 -1.884 0.000) 2.577 3.051 ( 0.764 -1.122 0.000) 1.357 3.062 ( 0.963 0.720 0.000) 1.203 3.118 ( -0.678 -1.337 0.000) 1.499 3.122 ( -0.637 0.153 0.000) 0.655 3.218 ( 1.006 2.129 0.000) 2.355 3.263 ( 0.586 1.978 0.000) 2.063 3.296 ( -0.327 0.402 0.000) 0.518 3.302 ( 0.442 1.529 0.000) 1.591 3.303 ( -1.073 2.350 0.000) 2.583 3.327 ( 1.029 1.930 0.000) 2.187 3.337 ( -0.152 2.962 0.000) 2.965 3.344 ( -0.836 -1.514 0.000) 1.729 3.421 ( 1.233 1.561 0.000) 1.990 3.470 ( 0.956 2.844 0.000) 3.000 3.494 ( -0.926 -3.902 0.000) 4.010 3.517 ( -1.544 -1.494 0.000) 2.149 3.720 ( 0.329 1.286 0.000) 1.327 3.725 ( 0.792 0.918 0.000) 1.212 3.739 ( -0.765 2.177 0.000) 2.308 3.759 ( -0.449 1.891 0.000) 1.943 3.786 ( 0.991 1.347 0.000) 1.672 3.827 ( -0.775 -2.794 0.000) 2.900 3.872 ( 0.106 -2.818 0.000) 2.820 3.914 ( -2.685 1.902 0.000) 3.290 4.547 ( 0.585 -0.866 0.000) 1.046 4.577 ( -0.536 0.518 0.000) 0.745 4.627 ( -0.588 -0.294 0.000) 0.658 4.634 ( -1.679 1.563 0.000) 2.294 4.699 ( 1.023 -0.389 0.000) 1.095 4.716 ( 0.270 -0.657 0.000) 0.711 4.730 ( -0.145 0.776 0.000) 0.790 4.738 ( -0.420 -1.908 0.000) 1.954 ======================= Grid point 7 (6/36) ======================= q-point: (-0.50 0.14 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.411 ( -5.402 5.228 0.000) 7.517 0.411 ( 5.402 5.228 0.000) 7.517 0.508 ( -6.609 0.214 0.000) 6.612 0.508 ( 6.609 0.214 0.000) 6.612 0.582 ( -2.053 1.558 0.000) 2.577 0.582 ( 2.053 1.558 0.000) 2.577 0.614 ( -2.377 -0.506 0.000) 2.430 0.614 ( 2.377 -0.506 0.000) 2.430 0.727 ( -1.499 -0.895 0.000) 1.746 0.727 ( 1.499 -0.895 0.000) 1.746 0.773 ( -2.195 -1.672 0.000) 2.759 0.773 ( 2.195 -1.672 0.000) 2.759 0.800 ( -0.840 -5.412 0.000) 5.477 0.800 ( 0.840 -5.412 0.000) 5.477 0.804 ( -1.502 1.699 0.000) 2.267 0.804 ( 1.502 1.699 0.000) 2.267 0.834 ( -2.482 -0.925 0.000) 2.649 0.834 ( 2.482 -0.925 0.000) 2.649 0.907 ( -1.104 1.165 0.000) 1.605 0.907 ( 1.104 1.165 0.000) 1.605 0.917 ( -2.672 4.275 0.000) 5.041 0.917 ( 2.672 4.275 0.000) 5.041 0.942 ( -0.386 -0.515 0.000) 0.644 0.942 ( 0.386 -0.515 0.000) 0.644 1.039 ( -1.514 -0.634 0.000) 1.641 1.039 ( 1.514 -0.634 0.000) 1.641 1.065 ( -1.787 1.182 0.000) 2.142 1.065 ( 1.787 1.182 0.000) 2.142 1.175 ( -1.018 -0.359 0.000) 1.079 1.175 ( 1.018 -0.359 0.000) 1.079 1.266 ( -0.559 0.258 0.000) 0.616 1.266 ( 0.559 0.258 0.000) 0.616 1.284 ( -0.567 -2.009 0.000) 2.087 1.284 ( 0.567 -2.009 0.000) 2.087 1.321 ( -1.672 -2.714 0.000) 3.187 1.321 ( 1.672 -2.714 0.000) 3.187 1.361 ( -0.876 1.194 0.000) 1.481 1.361 ( 0.876 1.194 0.000) 1.481 1.410 ( -2.437 1.815 0.000) 3.039 1.410 ( 2.437 1.815 0.000) 3.039 1.435 ( -2.735 2.084 0.000) 3.438 1.435 ( 2.735 2.084 0.000) 3.438 1.546 ( -2.961 -0.958 0.000) 3.113 1.546 ( 2.961 -0.958 0.000) 3.113 1.662 ( -5.863 0.471 0.000) 5.882 1.662 ( 5.863 0.471 0.000) 5.882 1.758 ( -1.478 -2.044 0.000) 2.523 1.758 ( 1.478 -2.044 0.000) 2.523 1.785 ( -2.575 -1.031 0.000) 2.773 1.785 ( 2.575 -1.031 0.000) 2.773 1.852 ( -4.563 0.828 0.000) 4.637 1.852 ( 4.563 0.828 0.000) 4.637 2.003 ( -1.389 -0.279 0.000) 1.417 2.003 ( 1.389 -0.279 0.000) 1.417 2.044 ( -1.205 -1.339 0.000) 1.802 2.044 ( 1.205 -1.339 0.000) 1.802 2.133 ( -0.298 1.128 0.000) 1.167 2.133 ( 0.298 1.128 0.000) 1.167 2.185 ( -0.186 -0.009 0.000) 0.186 2.185 ( 0.186 -0.009 0.000) 0.186 2.340 ( -4.268 1.509 0.000) 4.527 2.340 ( 4.268 1.509 0.000) 4.527 2.371 ( -2.102 -0.217 0.000) 2.113 2.371 ( 2.102 -0.217 0.000) 2.113 2.427 ( -2.917 -0.808 0.000) 3.027 2.427 ( 2.917 -0.808 0.000) 3.027 2.507 ( -2.303 0.197 0.000) 2.311 2.507 ( 2.303 0.197 0.000) 2.311 2.896 ( -0.616 -2.806 0.000) 2.873 2.896 ( 0.616 -2.806 0.000) 2.873 2.938 ( -1.393 -2.813 0.000) 3.139 2.938 ( 1.393 -2.813 0.000) 3.139 2.976 ( -0.141 0.032 0.000) 0.145 2.976 ( 0.141 0.032 0.000) 0.145 3.045 ( -0.282 -3.635 0.000) 3.646 3.045 ( 0.282 -3.635 0.000) 3.646 3.062 ( -0.327 0.333 0.000) 0.467 3.062 ( 0.327 0.333 0.000) 0.467 3.108 ( -0.204 -1.377 0.000) 1.392 3.108 ( 0.204 -1.377 0.000) 1.392 3.259 ( -2.615 2.174 0.000) 3.401 3.259 ( 2.615 2.174 0.000) 3.401 3.283 ( -1.013 1.369 0.000) 1.703 3.283 ( 1.013 1.369 0.000) 1.703 3.318 ( -0.992 0.773 0.000) 1.258 3.318 ( 0.992 0.773 0.000) 1.258 3.340 ( -0.246 1.440 0.000) 1.461 3.340 ( 0.246 1.440 0.000) 1.461 3.460 ( -2.178 -1.186 0.000) 2.480 3.460 ( 2.178 -1.186 0.000) 2.480 3.491 ( -0.990 0.068 0.000) 0.992 3.491 ( 0.990 0.068 0.000) 0.992 3.725 ( -0.237 1.802 0.000) 1.818 3.725 ( 0.237 1.802 0.000) 1.818 3.746 ( -0.799 1.126 0.000) 1.381 3.746 ( 0.799 1.126 0.000) 1.381 3.807 ( -1.051 -0.542 0.000) 1.183 3.807 ( 1.051 -0.542 0.000) 1.183 3.879 ( -0.822 -0.002 0.000) 0.822 3.879 ( 0.822 -0.002 0.000) 0.822 4.563 ( -0.802 -0.337 0.000) 0.870 4.563 ( 0.802 -0.337 0.000) 0.870 4.620 ( -0.003 1.011 0.000) 1.011 4.620 ( 0.003 1.011 0.000) 1.011 4.717 ( -0.429 -1.100 0.000) 1.181 4.717 ( 0.429 -1.100 0.000) 1.181 4.729 ( -0.222 -0.174 0.000) 0.282 4.729 ( 0.222 -0.174 0.000) 0.282 ======================= Grid point 10 (7/36) ======================= q-point: ( 0.00 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.367 ( 0.000 8.451 0.000) 8.451 0.428 ( 0.000 7.125 0.000) 7.125 0.502 ( 0.000 5.497 0.000) 5.497 0.533 ( 0.000 -0.747 0.000) 0.747 0.556 ( 0.000 2.085 0.000) 2.085 0.608 ( 0.000 -1.358 0.000) 1.358 0.616 ( 0.000 -0.781 0.000) 0.781 0.636 ( 0.000 -1.508 0.000) 1.508 0.650 ( 0.000 3.672 0.000) 3.672 0.684 ( 0.000 2.211 0.000) 2.211 0.713 ( 0.000 -0.290 0.000) 0.290 0.748 ( 0.000 -0.745 0.000) 0.745 0.763 ( 0.000 -2.278 0.000) 2.278 0.765 ( 0.000 3.259 0.000) 3.259 0.796 ( 0.000 -1.844 0.000) 1.844 0.806 ( 0.000 -2.631 0.000) 2.631 0.822 ( 0.000 4.829 0.000) 4.829 0.836 ( 0.000 0.434 0.000) 0.434 0.904 ( 0.000 15.021 0.000) 15.021 0.909 ( 0.000 -3.001 0.000) 3.001 0.929 ( 0.000 -2.618 0.000) 2.618 0.990 ( 0.000 -2.168 0.000) 2.168 1.008 ( 0.000 -0.226 0.000) 0.226 1.044 ( 0.000 -2.739 0.000) 2.739 1.046 ( 0.000 -0.433 0.000) 0.433 1.060 ( 0.000 -1.720 0.000) 1.720 1.099 ( 0.000 -2.387 0.000) 2.387 1.152 ( 0.000 0.006 0.000) 0.006 1.190 ( 0.000 0.320 0.000) 0.320 1.193 ( 0.000 -2.353 0.000) 2.353 1.214 ( 0.000 0.679 0.000) 0.679 1.246 ( 0.000 -3.185 0.000) 3.185 1.247 ( 0.000 -0.934 0.000) 0.934 1.271 ( 0.000 0.454 0.000) 0.454 1.279 ( 0.000 2.077 0.000) 2.077 1.338 ( 0.000 1.575 0.000) 1.575 1.377 ( 0.000 1.640 0.000) 1.640 1.389 ( 0.000 1.722 0.000) 1.722 1.390 ( 0.000 1.723 0.000) 1.723 1.408 ( 0.000 2.439 0.000) 2.439 1.450 ( 0.000 0.853 0.000) 0.853 1.467 ( 0.000 -3.827 0.000) 3.827 1.547 ( 0.000 -2.363 0.000) 2.363 1.555 ( 0.000 -1.901 0.000) 1.901 1.578 ( 0.000 -1.702 0.000) 1.702 1.606 ( 0.000 -3.680 0.000) 3.680 1.633 ( 0.000 -1.380 0.000) 1.380 1.636 ( 0.000 -0.561 0.000) 0.561 1.827 ( 0.000 1.602 0.000) 1.602 1.905 ( 0.000 -0.799 0.000) 0.799 1.906 ( 0.000 -0.840 0.000) 0.840 1.956 ( 0.000 -0.470 0.000) 0.470 1.964 ( 0.000 -0.382 0.000) 0.382 2.043 ( 0.000 -1.476 0.000) 1.476 2.058 ( 0.000 -1.004 0.000) 1.004 2.074 ( 0.000 -2.510 0.000) 2.510 2.095 ( 0.000 -0.258 0.000) 0.258 2.181 ( 0.000 0.134 0.000) 0.134 2.185 ( 0.000 -0.895 0.000) 0.895 2.201 ( 0.000 -0.235 0.000) 0.235 2.257 ( 0.000 1.845 0.000) 1.845 2.302 ( 0.000 2.087 0.000) 2.087 2.309 ( 0.000 1.921 0.000) 1.921 2.354 ( 0.000 3.609 0.000) 3.609 2.413 ( 0.000 -0.995 0.000) 0.995 2.459 ( 0.000 0.342 0.000) 0.342 2.490 ( 0.000 1.861 0.000) 1.861 2.550 ( 0.000 -0.534 0.000) 0.534 2.802 ( 0.000 -2.217 0.000) 2.217 2.851 ( 0.000 -1.994 0.000) 1.994 2.885 ( 0.000 -0.623 0.000) 0.623 2.898 ( 0.000 -3.518 0.000) 3.518 2.899 ( 0.000 -1.503 0.000) 1.503 2.932 ( 0.000 -2.989 0.000) 2.989 2.964 ( 0.000 -3.378 0.000) 3.378 2.968 ( 0.000 -1.908 0.000) 1.908 3.033 ( 0.000 2.231 0.000) 2.231 3.074 ( 0.000 1.385 0.000) 1.385 3.112 ( 0.000 -0.298 0.000) 0.298 3.139 ( 0.000 0.474 0.000) 0.474 3.270 ( 0.000 3.651 0.000) 3.651 3.294 ( 0.000 2.292 0.000) 2.292 3.308 ( 0.000 0.552 0.000) 0.552 3.332 ( 0.000 1.899 0.000) 1.899 3.340 ( 0.000 1.919 0.000) 1.919 3.350 ( 0.000 -1.091 0.000) 1.091 3.369 ( 0.000 3.085 0.000) 3.085 3.381 ( 0.000 2.214 0.000) 2.214 3.422 ( 0.000 -2.974 0.000) 2.974 3.488 ( 0.000 3.664 0.000) 3.664 3.493 ( 0.000 -1.961 0.000) 1.961 3.550 ( 0.000 4.169 0.000) 4.169 3.733 ( 0.000 1.074 0.000) 1.074 3.743 ( 0.000 1.335 0.000) 1.335 3.753 ( 0.000 -3.919 0.000) 3.919 3.771 ( 0.000 0.886 0.000) 0.886 3.785 ( 0.000 -3.956 0.000) 3.956 3.798 ( 0.000 1.181 0.000) 1.181 3.814 ( 0.000 0.874 0.000) 0.874 3.927 ( 0.000 -2.948 0.000) 2.948 4.527 ( 0.000 -0.035 0.000) 0.035 4.599 ( 0.000 -1.979 0.000) 1.979 4.609 ( 0.000 1.736 0.000) 1.736 4.629 ( 0.000 -2.647 0.000) 2.647 4.684 ( 0.000 -3.642 0.000) 3.642 4.695 ( 0.000 -0.066 0.000) 0.066 4.721 ( 0.000 1.086 0.000) 1.086 4.750 ( 0.000 0.837 0.000) 0.837 ======================= Grid point 11 (8/36) ======================= q-point: ( 0.25 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.423 ( 4.567 6.983 0.000) 8.344 0.486 ( 2.983 6.203 0.000) 6.883 0.513 ( 1.576 1.261 0.000) 2.019 0.532 ( 0.637 -0.162 0.000) 0.657 0.591 ( 2.386 3.858 0.000) 4.536 0.624 ( 1.557 0.872 0.000) 1.784 0.637 ( 0.512 0.158 0.000) 0.536 0.651 ( -0.717 -1.405 0.000) 1.577 0.677 ( 0.938 -0.694 0.000) 1.167 0.677 ( 2.344 2.028 0.000) 3.100 0.703 ( -1.608 -0.530 0.000) 1.693 0.722 ( 0.943 1.078 0.000) 1.432 0.749 ( -1.310 -1.559 0.000) 2.036 0.790 ( 0.134 0.067 0.000) 0.150 0.811 ( 0.766 -1.241 0.000) 1.458 0.816 ( -1.996 3.509 0.000) 4.037 0.828 ( 3.237 -1.031 0.000) 3.397 0.840 ( 0.363 0.386 0.000) 0.530 0.879 ( -0.173 3.296 0.000) 3.300 0.918 ( 0.041 -0.542 0.000) 0.543 0.957 ( -2.927 -1.199 0.000) 3.163 0.959 ( 2.020 6.717 0.000) 7.014 0.982 ( -2.609 -2.386 0.000) 3.536 1.010 ( -1.573 -0.448 0.000) 1.635 1.021 ( -1.758 -1.299 0.000) 2.186 1.056 ( 0.747 0.265 0.000) 0.792 1.067 ( -3.300 -0.416 0.000) 3.326 1.147 ( 0.273 -1.890 0.000) 1.909 1.151 ( -0.166 0.056 0.000) 0.175 1.208 ( -2.773 0.669 0.000) 2.853 1.223 ( -1.018 -2.387 0.000) 2.595 1.235 ( 1.129 -2.937 0.000) 3.146 1.259 ( 1.734 0.934 0.000) 1.969 1.297 ( -0.641 -1.101 0.000) 1.274 1.308 ( 2.991 1.413 0.000) 3.308 1.320 ( -1.302 1.430 0.000) 1.933 1.344 ( -1.594 1.208 0.000) 2.000 1.391 ( -1.478 1.175 0.000) 1.888 1.411 ( 1.388 0.944 0.000) 1.679 1.420 ( 1.853 1.544 0.000) 2.411 1.468 ( 3.543 1.190 0.000) 3.738 1.478 ( 0.040 -2.016 0.000) 2.016 1.511 ( -3.287 -1.105 0.000) 3.468 1.541 ( -0.464 -2.235 0.000) 2.283 1.621 ( 1.209 -1.556 0.000) 1.971 1.626 ( 2.406 -2.584 0.000) 3.530 1.634 ( 2.209 -0.092 0.000) 2.211 1.693 ( 3.417 -2.610 0.000) 4.300 1.806 ( -1.299 0.599 0.000) 1.430 1.848 ( -4.583 -0.153 0.000) 4.586 1.878 ( -3.700 -0.803 0.000) 3.786 1.937 ( -2.722 -1.297 0.000) 3.015 1.972 ( 1.353 -0.030 0.000) 1.353 2.028 ( -1.584 -0.449 0.000) 1.646 2.031 ( -2.048 -0.552 0.000) 2.121 2.034 ( -0.711 -1.411 0.000) 1.580 2.119 ( 2.295 1.502 0.000) 2.743 2.184 ( -0.673 1.368 0.000) 1.525 2.188 ( 0.220 -0.238 0.000) 0.324 2.206 ( -0.318 0.881 0.000) 0.936 2.295 ( 3.128 1.142 0.000) 3.330 2.302 ( 1.730 -0.359 0.000) 1.767 2.326 ( 1.921 0.315 0.000) 1.946 2.379 ( 0.438 0.086 0.000) 0.446 2.433 ( -0.487 -0.086 0.000) 0.494 2.449 ( -1.201 -0.108 0.000) 1.206 2.491 ( 1.257 0.537 0.000) 1.367 2.535 ( -1.100 0.187 0.000) 1.116 2.823 ( 1.221 -2.816 0.000) 3.070 2.844 ( -1.534 -2.565 0.000) 2.989 2.854 ( 0.625 -3.352 0.000) 3.410 2.902 ( -1.218 -3.299 0.000) 3.517 2.920 ( 1.553 -0.964 0.000) 1.828 2.959 ( 1.970 -1.949 0.000) 2.772 2.973 ( 1.122 -0.809 0.000) 1.383 2.988 ( 1.516 -1.587 0.000) 2.194 3.041 ( 1.116 0.964 0.000) 1.475 3.079 ( 0.042 0.723 0.000) 0.724 3.098 ( -1.163 -0.188 0.000) 1.178 3.126 ( -1.258 0.188 0.000) 1.272 3.258 ( -0.243 2.045 0.000) 2.059 3.301 ( -1.334 0.126 0.000) 1.340 3.314 ( 0.914 2.975 0.000) 3.113 3.317 ( -0.142 0.269 0.000) 0.304 3.328 ( -0.450 1.531 0.000) 1.596 3.353 ( -0.363 1.445 0.000) 1.490 3.383 ( 0.269 1.364 0.000) 1.390 3.387 ( 0.882 1.715 0.000) 1.928 3.436 ( 1.309 -0.715 0.000) 1.491 3.481 ( -0.613 3.562 0.000) 3.615 3.491 ( 0.147 -0.725 0.000) 0.740 3.540 ( -1.023 3.812 0.000) 3.947 3.728 ( -0.283 -1.819 0.000) 1.841 3.735 ( 0.206 0.416 0.000) 0.465 3.758 ( -1.043 -2.256 0.000) 2.485 3.760 ( -0.950 0.230 0.000) 0.978 3.780 ( 1.309 -0.207 0.000) 1.325 3.812 ( -0.263 0.885 0.000) 0.924 3.835 ( 2.148 -0.302 0.000) 2.169 3.910 ( -1.395 -1.876 0.000) 2.338 4.536 ( 0.794 -0.037 0.000) 0.795 4.588 ( -1.468 0.302 0.000) 1.498 4.605 ( 0.602 -1.684 0.000) 1.788 4.633 ( -0.148 -0.805 0.000) 0.818 4.681 ( -0.068 -3.052 0.000) 3.052 4.692 ( -0.272 -0.457 0.000) 0.532 4.726 ( 0.493 0.880 0.000) 1.008 4.747 ( -0.306 0.818 0.000) 0.873 ======================= Grid point 12 (9/36) ======================= q-point: (-0.50 0.29 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.508 ( -2.228 3.802 0.000) 4.407 0.508 ( 2.228 3.802 0.000) 4.407 0.558 ( -0.697 3.430 0.000) 3.500 0.558 ( 0.697 3.430 0.000) 3.500 0.587 ( -0.966 -0.453 0.000) 1.067 0.587 ( 0.966 -0.453 0.000) 1.067 0.646 ( -0.504 2.658 0.000) 2.706 0.646 ( 0.504 2.658 0.000) 2.706 0.705 ( -0.105 -0.990 0.000) 0.996 0.705 ( 0.105 -0.990 0.000) 0.996 0.718 ( -0.100 -1.494 0.000) 1.497 0.718 ( 0.100 -1.494 0.000) 1.497 0.751 ( -0.883 0.810 0.000) 1.198 0.751 ( 0.883 0.810 0.000) 1.198 0.830 ( -1.970 0.174 0.000) 1.978 0.830 ( 1.970 0.174 0.000) 1.978 0.840 ( -2.134 1.605 0.000) 2.670 0.840 ( 2.134 1.605 0.000) 2.670 0.905 ( -3.087 -0.960 0.000) 3.232 0.905 ( 3.087 -0.960 0.000) 3.232 0.920 ( -1.007 -1.058 0.000) 1.461 0.920 ( 1.007 -1.058 0.000) 1.461 0.995 ( -1.106 1.757 0.000) 2.076 0.995 ( 1.106 1.757 0.000) 2.076 1.015 ( -1.519 -0.841 0.000) 1.736 1.015 ( 1.519 -0.841 0.000) 1.736 1.105 ( -3.778 1.001 0.000) 3.908 1.105 ( 3.778 1.001 0.000) 3.908 1.173 ( -1.048 1.331 0.000) 1.694 1.173 ( 1.048 1.331 0.000) 1.694 1.239 ( -2.819 -2.007 0.000) 3.460 1.239 ( 2.819 -2.007 0.000) 3.460 1.266 ( -2.115 -1.647 0.000) 2.681 1.266 ( 2.115 -1.647 0.000) 2.681 1.303 ( -1.359 2.188 0.000) 2.576 1.303 ( 1.359 2.188 0.000) 2.576 1.374 ( -1.606 0.026 0.000) 1.606 1.374 ( 1.606 0.026 0.000) 1.606 1.440 ( -2.483 0.736 0.000) 2.590 1.440 ( 2.483 0.736 0.000) 2.590 1.461 ( -1.610 0.475 0.000) 1.679 1.461 ( 1.610 0.475 0.000) 1.679 1.526 ( -1.262 -0.811 0.000) 1.500 1.526 ( 1.262 -0.811 0.000) 1.500 1.667 ( -1.085 -0.349 0.000) 1.140 1.667 ( 1.085 -0.349 0.000) 1.140 1.695 ( -2.923 -3.448 0.000) 4.520 1.695 ( 2.923 -3.448 0.000) 4.520 1.775 ( -0.369 -0.261 0.000) 0.452 1.775 ( 0.369 -0.261 0.000) 0.452 1.863 ( -3.429 0.094 0.000) 3.431 1.863 ( 3.429 0.094 0.000) 3.431 1.998 ( -1.254 -0.161 0.000) 1.264 1.998 ( 1.254 -0.161 0.000) 1.264 2.021 ( -0.366 -0.777 0.000) 0.859 2.021 ( 0.366 -0.777 0.000) 0.859 2.168 ( -1.916 2.266 0.000) 2.968 2.168 ( 1.916 2.266 0.000) 2.968 2.188 ( -0.130 0.239 0.000) 0.272 2.188 ( 0.130 0.239 0.000) 0.272 2.347 ( -0.199 -2.174 0.000) 2.183 2.347 ( 0.199 -2.174 0.000) 2.183 2.367 ( -2.165 0.718 0.000) 2.281 2.367 ( 2.165 0.718 0.000) 2.281 2.410 ( -1.117 -0.246 0.000) 1.144 2.410 ( 1.117 -0.246 0.000) 1.144 2.517 ( -0.789 0.560 0.000) 0.967 2.517 ( 0.789 0.560 0.000) 0.967 2.831 ( -0.090 -3.317 0.000) 3.319 2.831 ( 0.090 -3.317 0.000) 3.319 2.873 ( -1.379 -3.423 0.000) 3.690 2.873 ( 1.379 -3.423 0.000) 3.690 2.963 ( -1.707 -1.369 0.000) 2.188 2.963 ( 1.707 -1.369 0.000) 2.188 3.001 ( -0.653 -0.541 0.000) 0.848 3.001 ( 0.653 -0.541 0.000) 0.848 3.071 ( -0.606 0.409 0.000) 0.731 3.071 ( 0.606 0.409 0.000) 0.731 3.091 ( -1.615 -0.402 0.000) 1.664 3.091 ( 1.615 -0.402 0.000) 1.664 3.270 ( -1.287 0.302 0.000) 1.322 3.270 ( 1.287 0.302 0.000) 1.322 3.317 ( -0.036 1.154 0.000) 1.154 3.317 ( 0.036 1.154 0.000) 1.154 3.337 ( -0.885 2.199 0.000) 2.370 3.337 ( 0.885 2.199 0.000) 2.370 3.392 ( -0.354 0.525 0.000) 0.633 3.392 ( 0.354 0.525 0.000) 0.633 3.464 ( -1.125 2.339 0.000) 2.596 3.464 ( 1.125 2.339 0.000) 2.596 3.510 ( -1.572 2.084 0.000) 2.610 3.510 ( 1.572 2.084 0.000) 2.610 3.737 ( -0.962 -1.205 0.000) 1.542 3.737 ( 0.962 -1.205 0.000) 1.542 3.742 ( -0.452 -1.046 0.000) 1.140 3.742 ( 0.452 -1.046 0.000) 1.140 3.802 ( -0.724 0.645 0.000) 0.970 3.802 ( 0.724 0.645 0.000) 0.970 3.877 ( -1.838 -0.549 0.000) 1.918 3.877 ( 1.838 -0.549 0.000) 1.918 4.558 ( -1.344 0.012 0.000) 1.344 4.558 ( 1.344 0.012 0.000) 1.344 4.621 ( -0.824 -0.984 0.000) 1.283 4.621 ( 0.824 -0.984 0.000) 1.283 4.685 ( -0.366 -1.578 0.000) 1.620 4.685 ( 0.366 -1.578 0.000) 1.620 4.738 ( -0.571 0.781 0.000) 0.967 4.738 ( 0.571 0.781 0.000) 0.967 ======================= Grid point 15 (10/36) ======================= q-point: ( 0.00 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.518 ( 0.000 7.638 0.000) 7.638 0.534 ( 0.000 5.183 0.000) 5.183 0.539 ( 0.000 1.114 0.000) 1.114 0.570 ( 0.000 -1.974 0.000) 1.974 0.594 ( 0.000 3.253 0.000) 3.253 0.608 ( 0.000 -0.830 0.000) 0.830 0.628 ( 0.000 2.484 0.000) 2.484 0.665 ( 0.000 -4.507 0.000) 4.507 0.682 ( 0.000 3.848 0.000) 3.848 0.686 ( 0.000 -2.750 0.000) 2.750 0.730 ( 0.000 2.339 0.000) 2.339 0.732 ( 0.000 -1.042 0.000) 1.042 0.732 ( 0.000 2.029 0.000) 2.029 0.768 ( 0.000 -1.312 0.000) 1.312 0.798 ( 0.000 1.568 0.000) 1.568 0.803 ( 0.000 3.055 0.000) 3.055 0.849 ( 0.000 -4.412 0.000) 4.412 0.876 ( 0.000 -1.656 0.000) 1.656 0.887 ( 0.000 3.720 0.000) 3.720 0.895 ( 0.000 0.587 0.000) 0.587 0.930 ( 0.000 -3.254 0.000) 3.254 0.952 ( 0.000 -3.311 0.000) 3.311 1.010 ( 0.000 0.834 0.000) 0.834 1.035 ( 0.000 0.085 0.000) 0.085 1.042 ( 0.000 -0.296 0.000) 0.296 1.046 ( 0.000 -2.551 0.000) 2.551 1.146 ( 0.000 -0.056 0.000) 0.056 1.158 ( 0.000 4.706 0.000) 4.706 1.158 ( 0.000 -1.261 0.000) 1.261 1.180 ( 0.000 -2.666 0.000) 2.666 1.191 ( 0.000 -3.527 0.000) 3.527 1.206 ( 0.000 -1.417 0.000) 1.417 1.235 ( 0.000 6.268 0.000) 6.268 1.314 ( 0.000 0.288 0.000) 0.288 1.322 ( 0.000 4.097 0.000) 4.097 1.375 ( 0.000 -4.367 0.000) 4.367 1.382 ( 0.000 2.685 0.000) 2.685 1.392 ( 0.000 1.955 0.000) 1.955 1.416 ( 0.000 -0.010 0.000) 0.010 1.433 ( 0.000 1.818 0.000) 1.818 1.443 ( 0.000 0.391 0.000) 0.391 1.472 ( 0.000 1.763 0.000) 1.763 1.492 ( 0.000 -4.820 0.000) 4.820 1.511 ( 0.000 -1.241 0.000) 1.241 1.539 ( 0.000 -2.200 0.000) 2.200 1.551 ( 0.000 -1.544 0.000) 1.544 1.619 ( 0.000 -0.095 0.000) 0.095 1.625 ( 0.000 -0.587 0.000) 0.587 1.857 ( 0.000 1.477 0.000) 1.477 1.884 ( 0.000 -1.298 0.000) 1.298 1.909 ( 0.000 1.126 0.000) 1.126 1.942 ( 0.000 -1.827 0.000) 1.827 1.966 ( 0.000 1.433 0.000) 1.433 2.008 ( 0.000 -2.836 0.000) 2.836 2.011 ( 0.000 -0.921 0.000) 0.921 2.025 ( 0.000 -2.084 0.000) 2.084 2.119 ( 0.000 1.985 0.000) 1.985 2.158 ( 0.000 -1.827 0.000) 1.827 2.186 ( 0.000 0.332 0.000) 0.332 2.193 ( 0.000 -0.397 0.000) 0.397 2.311 ( 0.000 3.161 0.000) 3.161 2.337 ( 0.000 1.174 0.000) 1.174 2.340 ( 0.000 0.883 0.000) 0.883 2.365 ( 0.000 -2.066 0.000) 2.066 2.430 ( 0.000 2.100 0.000) 2.100 2.457 ( 0.000 -0.635 0.000) 0.635 2.518 ( 0.000 1.083 0.000) 1.083 2.536 ( 0.000 -0.847 0.000) 0.847 2.785 ( 0.000 0.666 0.000) 0.666 2.826 ( 0.000 -3.324 0.000) 3.324 2.838 ( 0.000 1.005 0.000) 1.005 2.878 ( 0.000 -0.538 0.000) 0.538 2.881 ( 0.000 -0.611 0.000) 0.611 2.888 ( 0.000 -3.721 0.000) 3.721 2.900 ( 0.000 0.582 0.000) 0.582 2.930 ( 0.000 -1.948 0.000) 1.948 3.077 ( 0.000 1.601 0.000) 1.601 3.089 ( 0.000 0.143 0.000) 0.143 3.119 ( 0.000 0.970 0.000) 0.970 3.138 ( 0.000 -0.628 0.000) 0.628 3.318 ( 0.000 0.432 0.000) 0.432 3.328 ( 0.000 0.492 0.000) 0.492 3.340 ( 0.000 2.009 0.000) 2.009 3.346 ( 0.000 0.749 0.000) 0.749 3.351 ( 0.000 0.353 0.000) 0.353 3.358 ( 0.000 0.351 0.000) 0.351 3.410 ( 0.000 0.999 0.000) 0.999 3.411 ( 0.000 0.762 0.000) 0.762 3.422 ( 0.000 2.635 0.000) 2.635 3.486 ( 0.000 2.134 0.000) 2.134 3.494 ( 0.000 -3.196 0.000) 3.196 3.556 ( 0.000 -3.554 0.000) 3.554 3.750 ( 0.000 3.459 0.000) 3.459 3.754 ( 0.000 0.918 0.000) 0.918 3.760 ( 0.000 0.317 0.000) 0.317 3.762 ( 0.000 2.127 0.000) 2.127 3.788 ( 0.000 0.907 0.000) 0.907 3.802 ( 0.000 -1.962 0.000) 1.962 3.804 ( 0.000 -0.489 0.000) 0.489 3.849 ( 0.000 -4.869 0.000) 4.869 4.547 ( 0.000 2.025 0.000) 2.025 4.574 ( 0.000 -0.239 0.000) 0.239 4.583 ( 0.000 -1.840 0.000) 1.840 4.611 ( 0.000 -3.590 0.000) 3.590 4.647 ( 0.000 1.989 0.000) 1.989 4.681 ( 0.000 -1.367 0.000) 1.367 4.744 ( 0.000 1.115 0.000) 1.115 4.757 ( 0.000 -0.179 0.000) 0.179 ======================= Grid point 16 (11/36) ======================= q-point: ( 0.25 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.538 ( 0.329 2.528 0.000) 2.549 0.540 ( 0.885 3.244 0.000) 3.363 0.550 ( 2.169 3.310 0.000) 3.958 0.560 ( 0.322 0.770 0.000) 0.835 0.606 ( -0.921 -1.421 0.000) 1.693 0.633 ( 1.604 0.207 0.000) 1.617 0.649 ( 0.825 -0.442 0.000) 0.936 0.658 ( 0.259 -1.856 0.000) 1.874 0.691 ( 0.944 3.728 0.000) 3.846 0.692 ( 1.130 1.024 0.000) 1.525 0.733 ( 0.401 -1.162 0.000) 1.229 0.734 ( 0.545 2.496 0.000) 2.555 0.752 ( 1.145 1.138 0.000) 1.614 0.780 ( 0.818 -2.713 0.000) 2.834 0.821 ( -1.718 -0.496 0.000) 1.788 0.824 ( 2.194 2.880 0.000) 3.620 0.836 ( 2.419 0.829 0.000) 2.557 0.874 ( -1.515 2.262 0.000) 2.722 0.892 ( 0.303 -1.529 0.000) 1.558 0.900 ( -0.016 -1.507 0.000) 1.507 0.919 ( -0.439 -0.978 0.000) 1.072 0.938 ( -1.342 -0.839 0.000) 1.583 1.010 ( 0.185 0.805 0.000) 0.826 1.010 ( -2.082 0.017 0.000) 2.082 1.016 ( -1.318 -0.198 0.000) 1.333 1.041 ( -0.473 -1.841 0.000) 1.901 1.112 ( -1.633 1.869 0.000) 2.482 1.123 ( -1.556 -0.503 0.000) 1.636 1.168 ( -0.491 -1.876 0.000) 1.939 1.180 ( -0.379 -2.259 0.000) 2.290 1.192 ( 0.512 0.682 0.000) 0.853 1.237 ( 0.288 -3.309 0.000) 3.322 1.251 ( 1.899 6.476 0.000) 6.748 1.309 ( -1.466 2.512 0.000) 2.908 1.335 ( 1.255 0.966 0.000) 1.584 1.338 ( 1.011 -1.605 0.000) 1.896 1.375 ( -1.434 1.920 0.000) 2.397 1.393 ( -2.090 -0.125 0.000) 2.093 1.416 ( 0.407 -0.123 0.000) 0.425 1.443 ( 0.366 -1.410 0.000) 1.457 1.448 ( 1.130 1.330 0.000) 1.746 1.474 ( -0.168 -1.550 0.000) 1.559 1.502 ( 1.085 0.936 0.000) 1.433 1.510 ( -0.045 -0.573 0.000) 0.575 1.571 ( 2.082 -2.028 0.000) 2.907 1.578 ( 2.869 -2.167 0.000) 3.595 1.646 ( 1.774 0.247 0.000) 1.791 1.654 ( 2.679 -1.074 0.000) 2.886 1.820 ( -2.882 0.813 0.000) 2.994 1.837 ( -4.007 -0.860 0.000) 4.098 1.877 ( -2.597 0.742 0.000) 2.701 1.904 ( -2.686 -1.834 0.000) 3.252 1.981 ( 0.914 0.996 0.000) 1.352 2.006 ( -0.243 -1.148 0.000) 1.173 2.016 ( -0.253 -0.546 0.000) 0.602 2.017 ( 0.092 -0.960 0.000) 0.964 2.155 ( 2.743 2.126 0.000) 3.470 2.189 ( 0.263 0.277 0.000) 0.381 2.192 ( 0.044 -0.370 0.000) 0.372 2.197 ( 2.418 -1.460 0.000) 2.824 2.305 ( -0.215 0.875 0.000) 0.901 2.315 ( -1.466 0.754 0.000) 1.649 2.349 ( 0.940 0.733 0.000) 1.192 2.358 ( -0.362 -1.168 0.000) 1.222 2.438 ( -0.236 0.393 0.000) 0.458 2.444 ( -1.333 -0.296 0.000) 1.366 2.512 ( 0.015 1.110 0.000) 1.110 2.530 ( -0.410 -0.663 0.000) 0.780 2.790 ( -0.043 -0.629 0.000) 0.630 2.801 ( -1.526 -1.655 0.000) 2.251 2.821 ( -0.501 0.079 0.000) 0.508 2.847 ( -1.283 -2.284 0.000) 2.620 2.911 ( 1.979 0.086 0.000) 1.981 2.926 ( 2.083 -1.327 0.000) 2.470 2.956 ( 3.221 -0.966 0.000) 3.362 2.956 ( 2.440 -0.720 0.000) 2.544 3.069 ( -0.420 1.266 0.000) 1.334 3.084 ( -0.572 -0.235 0.000) 0.618 3.109 ( -1.031 0.969 0.000) 1.415 3.124 ( -1.336 -0.458 0.000) 1.412 3.304 ( -1.426 2.307 0.000) 2.712 3.308 ( -1.185 0.746 0.000) 1.400 3.331 ( -0.023 0.513 0.000) 0.513 3.333 ( 0.137 -0.829 0.000) 0.840 3.367 ( -0.650 2.097 0.000) 2.195 3.369 ( -0.170 0.205 0.000) 0.266 3.380 ( -0.220 -0.888 0.000) 0.915 3.391 ( -1.065 -0.432 0.000) 1.149 3.471 ( 2.642 2.536 0.000) 3.662 3.508 ( 2.062 2.618 0.000) 3.332 3.512 ( 1.011 -0.889 0.000) 1.346 3.567 ( 0.671 -2.055 0.000) 2.161 3.709 ( -1.864 1.478 0.000) 2.378 3.733 ( -1.383 0.514 0.000) 1.475 3.738 ( -1.310 -0.616 0.000) 1.448 3.756 ( -2.359 -0.750 0.000) 2.476 3.800 ( 1.742 1.306 0.000) 2.178 3.813 ( 0.754 -0.385 0.000) 0.846 3.833 ( 1.645 -0.047 0.000) 1.646 3.860 ( 0.488 -2.730 0.000) 2.773 4.552 ( 0.453 1.636 0.000) 1.697 4.578 ( -0.522 -0.988 0.000) 1.117 4.580 ( 0.536 -0.516 0.000) 0.744 4.606 ( -0.464 -2.661 0.000) 2.701 4.652 ( 0.522 0.884 0.000) 1.026 4.676 ( -0.400 -1.169 0.000) 1.235 4.746 ( 0.166 0.901 0.000) 0.916 4.755 ( -0.188 -0.045 0.000) 0.193 ======================= Grid point 17 (12/36) ======================= q-point: (-0.50 0.43 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( -0.202 0.937 0.000) 0.959 0.549 ( 0.202 0.937 0.000) 0.959 0.573 ( -1.007 -0.320 0.000) 1.057 0.573 ( 1.007 -0.320 0.000) 1.057 0.613 ( -2.425 1.550 0.000) 2.879 0.613 ( 2.425 1.550 0.000) 2.879 0.667 ( -0.141 -0.375 0.000) 0.401 0.667 ( 0.141 -0.375 0.000) 0.401 0.715 ( -0.319 1.914 0.000) 1.940 0.715 ( 0.319 1.914 0.000) 1.940 0.736 ( -0.270 1.415 0.000) 1.441 0.736 ( 0.270 1.415 0.000) 1.441 0.772 ( -0.873 -0.475 0.000) 0.994 0.772 ( 0.873 -0.475 0.000) 0.994 0.828 ( -2.097 1.413 0.000) 2.529 0.828 ( 2.097 1.413 0.000) 2.529 0.873 ( -2.139 -0.637 0.000) 2.232 0.873 ( 2.139 -0.637 0.000) 2.232 0.882 ( -1.599 -1.699 0.000) 2.333 0.882 ( 1.599 -1.699 0.000) 2.333 0.917 ( -0.200 2.486 0.000) 2.494 0.917 ( 0.200 2.486 0.000) 2.494 0.989 ( -0.344 -0.954 0.000) 1.014 0.989 ( 0.344 -0.954 0.000) 1.014 1.029 ( -0.816 0.728 0.000) 1.094 1.029 ( 0.816 0.728 0.000) 1.094 1.099 ( -0.449 0.184 0.000) 0.486 1.099 ( 0.449 0.184 0.000) 0.486 1.170 ( -0.562 -1.981 0.000) 2.059 1.170 ( 0.562 -1.981 0.000) 2.059 1.208 ( -1.484 -1.067 0.000) 1.828 1.208 ( 1.484 -1.067 0.000) 1.828 1.298 ( -1.596 3.861 0.000) 4.178 1.298 ( 1.596 3.861 0.000) 4.178 1.343 ( -0.182 0.858 0.000) 0.877 1.343 ( 0.182 0.858 0.000) 0.877 1.364 ( -0.053 -0.794 0.000) 0.796 1.364 ( 0.053 -0.794 0.000) 0.796 1.434 ( -1.082 -0.964 0.000) 1.449 1.434 ( 1.082 -0.964 0.000) 1.449 1.465 ( -0.501 0.566 0.000) 0.756 1.465 ( 0.501 0.566 0.000) 0.756 1.513 ( -0.128 -0.880 0.000) 0.890 1.513 ( 0.128 -0.880 0.000) 0.890 1.620 ( -0.432 -2.174 0.000) 2.216 1.620 ( 0.432 -2.174 0.000) 2.216 1.679 ( -0.896 0.202 0.000) 0.919 1.679 ( 0.896 0.202 0.000) 0.919 1.772 ( -0.335 -0.069 0.000) 0.342 1.772 ( 0.335 -0.069 0.000) 0.342 1.858 ( -1.217 -0.332 0.000) 1.262 1.858 ( 1.217 -0.332 0.000) 1.262 1.997 ( -0.644 0.033 0.000) 0.645 1.997 ( 0.644 0.033 0.000) 0.645 2.015 ( -0.083 -0.081 0.000) 0.116 2.015 ( 0.083 -0.081 0.000) 0.116 2.191 ( -0.170 0.062 0.000) 0.181 2.191 ( 0.170 0.062 0.000) 0.181 2.208 ( -1.522 1.487 0.000) 2.128 2.208 ( 1.522 1.487 0.000) 2.128 2.304 ( -0.024 -1.679 0.000) 1.680 2.304 ( 0.024 -1.679 0.000) 1.680 2.365 ( -0.316 -0.360 0.000) 0.479 2.365 ( 0.316 -0.360 0.000) 0.479 2.419 ( -0.230 0.535 0.000) 0.583 2.419 ( 0.230 0.535 0.000) 0.583 2.522 ( -0.507 0.010 0.000) 0.507 2.522 ( 0.507 0.010 0.000) 0.507 2.784 ( -0.017 -1.294 0.000) 1.294 2.784 ( 0.017 -1.294 0.000) 1.294 2.825 ( -0.779 -1.307 0.000) 1.522 2.825 ( 0.779 -1.307 0.000) 1.522 2.949 ( -0.778 -0.188 0.000) 0.800 2.949 ( 0.778 -0.188 0.000) 0.800 2.989 ( -0.053 -0.572 0.000) 0.575 2.989 ( 0.053 -0.572 0.000) 0.575 3.076 ( -0.218 0.141 0.000) 0.260 3.076 ( 0.218 0.141 0.000) 0.260 3.091 ( -0.850 0.163 0.000) 0.865 3.091 ( 0.850 0.163 0.000) 0.865 3.290 ( -0.185 1.524 0.000) 1.535 3.290 ( 0.185 1.524 0.000) 1.535 3.335 ( -0.127 -0.054 0.000) 0.138 3.335 ( 0.127 -0.054 0.000) 0.138 3.357 ( -0.278 0.361 0.000) 0.455 3.357 ( 0.278 0.361 0.000) 0.455 3.381 ( -0.113 -0.716 0.000) 0.724 3.381 ( 0.113 -0.716 0.000) 0.724 3.513 ( -1.106 1.747 0.000) 2.068 3.513 ( 1.106 1.747 0.000) 2.068 3.556 ( -1.949 1.854 0.000) 2.690 3.556 ( 1.949 1.854 0.000) 2.690 3.702 ( -1.446 -1.517 0.000) 2.096 3.702 ( 1.446 -1.517 0.000) 2.096 3.724 ( -0.529 -0.647 0.000) 0.836 3.724 ( 0.529 -0.647 0.000) 0.836 3.821 ( -0.214 1.010 0.000) 1.033 3.821 ( 0.214 1.010 0.000) 1.033 3.858 ( -0.708 -1.119 0.000) 1.324 3.858 ( 0.708 -1.119 0.000) 1.324 4.564 ( -0.690 0.534 0.000) 0.872 4.564 ( 0.690 0.534 0.000) 0.872 4.593 ( -0.697 -1.357 0.000) 1.526 4.593 ( 0.697 -1.357 0.000) 1.526 4.665 ( -0.642 -0.477 0.000) 0.800 4.665 ( 0.642 -0.477 0.000) 0.800 4.750 ( -0.275 0.379 0.000) 0.469 4.750 ( 0.275 0.379 0.000) 0.469 ======================= Grid point 35 (13/36) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.144 ( 0.000 0.000 6.921) 6.921 0.211 ( 0.000 0.000 11.460) 11.460 0.305 ( 0.000 0.000 -2.761) 2.761 0.308 ( 0.000 0.000 15.973) 15.973 0.515 ( 0.000 0.000 2.795) 2.795 0.524 ( 0.000 0.000 -2.831) 2.831 0.616 ( 0.000 0.000 -0.182) 0.182 0.618 ( 0.000 0.000 -0.204) 0.204 0.655 ( 0.000 0.000 1.913) 1.913 0.658 ( 0.000 0.000 -3.246) 3.246 0.730 ( 0.000 0.000 -4.552) 4.552 0.740 ( 0.000 0.000 -1.247) 1.247 0.748 ( 0.000 0.000 -2.204) 2.204 0.760 ( 0.000 0.000 2.455) 2.455 0.809 ( 0.000 0.000 -4.094) 4.094 0.886 ( 0.000 0.000 1.309) 1.309 0.887 ( 0.000 0.000 -0.080) 0.080 0.896 ( 0.000 0.000 -0.320) 0.320 0.900 ( 0.000 0.000 -3.439) 3.439 0.955 ( 0.000 0.000 -1.089) 1.089 0.977 ( 0.000 0.000 -0.171) 0.171 1.035 ( 0.000 0.000 -2.136) 2.136 1.038 ( 0.000 0.000 1.183) 1.183 1.046 ( 0.000 0.000 2.376) 2.376 1.058 ( 0.000 0.000 0.263) 0.263 1.091 ( 0.000 0.000 -0.053) 0.053 1.111 ( 0.000 0.000 4.501) 4.501 1.129 ( 0.000 0.000 1.823) 1.823 1.168 ( 0.000 0.000 1.434) 1.434 1.174 ( 0.000 0.000 1.175) 1.175 1.203 ( 0.000 0.000 -0.570) 0.570 1.221 ( 0.000 0.000 -1.904) 1.904 1.237 ( 0.000 0.000 -3.352) 3.352 1.266 ( 0.000 0.000 -1.006) 1.006 1.271 ( 0.000 0.000 -0.409) 0.409 1.318 ( 0.000 0.000 -3.459) 3.459 1.343 ( 0.000 0.000 1.041) 1.041 1.363 ( 0.000 0.000 0.305) 0.305 1.370 ( 0.000 0.000 2.781) 2.781 1.403 ( 0.000 0.000 1.092) 1.092 1.404 ( 0.000 0.000 -0.382) 0.382 1.499 ( 0.000 0.000 -4.255) 4.255 1.541 ( 0.000 0.000 1.632) 1.632 1.620 ( 0.000 0.000 -2.602) 2.602 1.659 ( 0.000 0.000 -2.018) 2.018 1.662 ( 0.000 0.000 -1.001) 1.001 1.668 ( 0.000 0.000 4.169) 4.169 1.729 ( 0.000 0.000 1.632) 1.632 1.803 ( 0.000 0.000 2.478) 2.478 1.912 ( 0.000 0.000 -2.806) 2.806 1.924 ( 0.000 0.000 2.456) 2.456 1.986 ( 0.000 0.000 1.934) 1.934 1.989 ( 0.000 0.000 -0.624) 0.624 2.042 ( 0.000 0.000 1.547) 1.547 2.065 ( 0.000 0.000 2.740) 2.740 2.073 ( 0.000 0.000 -2.016) 2.016 2.141 ( 0.000 0.000 -2.794) 2.794 2.149 ( 0.000 0.000 2.430) 2.430 2.153 ( 0.000 0.000 2.367) 2.367 2.172 ( 0.000 0.000 -2.844) 2.844 2.235 ( 0.000 0.000 -0.054) 0.054 2.255 ( 0.000 0.000 0.074) 0.074 2.270 ( 0.000 0.000 -2.397) 2.397 2.292 ( 0.000 0.000 -3.136) 3.136 2.426 ( 0.000 0.000 0.281) 0.281 2.439 ( 0.000 0.000 -0.210) 0.210 2.470 ( 0.000 0.000 2.497) 2.497 2.550 ( 0.000 0.000 -1.276) 1.276 2.895 ( 0.000 0.000 -0.792) 0.792 2.896 ( 0.000 0.000 -0.404) 0.404 2.935 ( 0.000 0.000 0.382) 0.382 2.972 ( 0.000 0.000 2.427) 2.427 2.977 ( 0.000 0.000 -1.715) 1.715 2.978 ( 0.000 0.000 2.158) 2.158 3.029 ( 0.000 0.000 -0.514) 0.514 3.033 ( 0.000 0.000 1.283) 1.283 3.034 ( 0.000 0.000 0.296) 0.296 3.066 ( 0.000 0.000 0.418) 0.418 3.104 ( 0.000 0.000 -1.855) 1.855 3.110 ( 0.000 0.000 -2.210) 2.210 3.199 ( 0.000 0.000 0.743) 0.743 3.212 ( 0.000 0.000 -0.121) 0.121 3.250 ( 0.000 0.000 -0.307) 0.307 3.255 ( 0.000 0.000 -0.488) 0.488 3.311 ( 0.000 0.000 0.098) 0.098 3.311 ( 0.000 0.000 0.077) 0.077 3.313 ( 0.000 0.000 1.240) 1.240 3.331 ( 0.000 0.000 0.915) 0.915 3.393 ( 0.000 0.000 -0.389) 0.389 3.406 ( 0.000 0.000 -1.483) 1.483 3.563 ( 0.000 0.000 0.190) 0.190 3.567 ( 0.000 0.000 0.025) 0.025 3.691 ( 0.000 0.000 0.427) 0.427 3.713 ( 0.000 0.000 -0.612) 0.612 3.715 ( 0.000 0.000 0.975) 0.975 3.742 ( 0.000 0.000 0.220) 0.220 3.748 ( 0.000 0.000 -0.297) 0.297 3.752 ( 0.000 0.000 -0.116) 0.116 3.877 ( 0.000 0.000 0.484) 0.484 3.905 ( 0.000 0.000 -0.826) 0.826 4.575 ( 0.000 0.000 0.183) 0.183 4.585 ( 0.000 0.000 -0.239) 0.239 4.623 ( 0.000 0.000 0.517) 0.517 4.647 ( 0.000 0.000 -0.539) 0.539 4.678 ( 0.000 0.000 0.530) 0.530 4.700 ( 0.000 0.000 0.124) 0.124 4.720 ( 0.000 0.000 0.122) 0.122 4.756 ( 0.000 0.000 -0.910) 0.910 ======================= Grid point 36 (14/36) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.262 ( 6.344 0.000 6.402) 9.013 0.337 ( 10.064 0.000 5.959) 11.696 0.436 ( 8.990 0.000 -2.681) 9.381 0.442 ( 5.275 0.000 3.498) 6.330 0.516 ( 2.528 0.000 1.210) 2.803 0.570 ( 5.267 0.000 1.282) 5.421 0.604 ( -1.173 0.000 -1.141) 1.637 0.613 ( -0.208 0.000 1.007) 1.028 0.649 ( -0.158 0.000 -3.771) 3.774 0.708 ( -0.014 0.000 -0.952) 0.952 0.730 ( 1.692 0.000 -1.083) 2.009 0.738 ( 0.617 0.000 -0.929) 1.115 0.765 ( 2.039 0.000 -1.419) 2.485 0.776 ( -2.215 0.000 -2.378) 3.250 0.788 ( 1.888 0.000 0.127) 1.893 0.826 ( -1.171 0.000 1.722) 2.083 0.871 ( -0.758 0.000 0.124) 0.768 0.883 ( -1.126 0.000 -1.587) 1.946 0.941 ( -0.870 0.000 -1.421) 1.666 0.943 ( -2.561 0.000 -1.306) 2.875 0.962 ( -1.201 0.000 0.395) 1.264 0.984 ( -3.284 0.000 0.200) 3.290 1.005 ( -3.033 0.000 1.925) 3.593 1.008 ( -5.318 0.000 0.041) 5.318 1.041 ( -1.112 0.000 2.816) 3.027 1.052 ( 0.077 0.000 0.716) 0.720 1.053 ( -1.029 0.000 1.185) 1.569 1.138 ( -5.682 0.000 -1.530) 5.885 1.164 ( 0.033 0.000 -0.194) 0.196 1.183 ( 1.291 0.000 0.919) 1.585 1.196 ( 0.682 0.000 -2.191) 2.295 1.257 ( 0.959 0.000 -1.569) 1.839 1.271 ( 5.923 0.000 -0.923) 5.994 1.285 ( 0.507 0.000 -1.984) 2.047 1.306 ( 2.143 0.000 0.639) 2.236 1.327 ( -0.789 0.000 -1.039) 1.305 1.351 ( 1.149 0.000 -0.056) 1.150 1.356 ( 2.146 0.000 0.192) 2.154 1.381 ( 0.990 0.000 1.548) 1.838 1.383 ( -0.182 0.000 0.258) 0.316 1.402 ( -0.699 0.000 0.695) 0.985 1.479 ( -1.488 0.000 -3.585) 3.882 1.569 ( -7.206 0.000 2.714) 7.700 1.578 ( 1.758 0.000 0.724) 1.901 1.647 ( -1.533 0.000 3.058) 3.421 1.681 ( 1.487 0.000 -1.815) 2.346 1.706 ( 3.901 0.000 -0.233) 3.908 1.731 ( 2.608 0.000 -2.073) 3.332 1.800 ( -3.530 0.000 -0.020) 3.530 1.826 ( -3.655 0.000 -1.645) 4.008 1.882 ( -5.834 0.000 -0.462) 5.852 1.921 ( -3.314 0.000 -1.436) 3.612 2.000 ( 1.279 0.000 2.143) 2.496 2.054 ( -1.017 0.000 2.172) 2.398 2.078 ( 1.814 0.000 3.160) 3.644 2.088 ( 1.234 0.000 -1.707) 2.106 2.121 ( -0.209 0.000 0.104) 0.234 2.150 ( -1.467 0.000 5.641) 5.829 2.178 ( 0.244 0.000 -1.343) 1.365 2.188 ( 0.612 0.000 -0.211) 0.648 2.231 ( 2.706 0.000 0.461) 2.745 2.291 ( 2.709 0.000 -1.663) 3.178 2.318 ( 4.751 0.000 -0.701) 4.802 2.351 ( 6.395 0.000 -2.738) 6.957 2.395 ( -2.143 0.000 -0.176) 2.150 2.417 ( -1.924 0.000 -0.519) 1.993 2.519 ( -3.035 0.000 -0.522) 3.080 2.551 ( -0.426 0.000 -3.748) 3.772 2.904 ( 0.424 0.000 -0.916) 1.010 2.928 ( -0.708 0.000 0.448) 0.838 2.929 ( 1.166 0.000 -2.502) 2.760 2.974 ( 0.964 0.000 2.676) 2.844 2.990 ( -1.206 0.000 -1.892) 2.244 2.996 ( 0.711 0.000 2.450) 2.552 3.043 ( 1.126 0.000 0.233) 1.150 3.047 ( 1.072 0.000 -0.214) 1.093 3.073 ( 0.407 0.000 1.066) 1.141 3.085 ( 4.317 0.000 -4.028) 5.904 3.095 ( -0.730 0.000 -2.043) 2.170 3.117 ( 0.488 0.000 -1.316) 1.403 3.208 ( 1.044 0.000 0.957) 1.416 3.229 ( 1.743 0.000 -0.075) 1.744 3.258 ( 0.271 0.000 -0.255) 0.373 3.274 ( -1.879 0.000 0.665) 1.993 3.277 ( 2.461 0.000 -2.787) 3.718 3.292 ( -1.323 0.000 -0.031) 1.323 3.309 ( -0.628 0.000 0.786) 1.006 3.360 ( 0.352 0.000 -1.397) 1.440 3.417 ( 1.874 0.000 -0.176) 1.882 3.429 ( 2.830 0.000 -0.322) 2.849 3.540 ( -2.112 0.000 0.190) 2.121 3.545 ( -1.966 0.000 -0.025) 1.966 3.688 ( 0.372 0.000 0.572) 0.682 3.706 ( 0.213 0.000 -0.103) 0.237 3.730 ( -0.683 0.000 0.086) 0.689 3.738 ( -0.773 0.000 0.716) 1.053 3.757 ( 2.650 0.000 0.878) 2.792 3.804 ( 3.205 0.000 -2.783) 4.245 3.862 ( -1.501 0.000 0.584) 1.611 3.896 ( -1.002 0.000 -1.019) 1.429 4.575 ( 0.023 0.000 0.369) 0.369 4.589 ( 0.364 0.000 -0.250) 0.442 4.592 ( -1.352 0.000 1.901) 2.333 4.624 ( -1.358 0.000 -0.240) 1.378 4.703 ( 1.565 0.000 -0.055) 1.565 4.714 ( 0.484 0.000 -0.669) 0.826 4.721 ( 0.057 0.000 0.101) 0.116 4.750 ( -0.578 0.000 -0.811) 0.995 ======================= Grid point 37 (15/36) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.386 ( -5.447 0.000 3.745) 6.610 0.386 ( 5.447 0.000 3.745) 6.610 0.534 ( -4.958 0.000 0.002) 4.958 0.534 ( 4.958 0.000 0.002) 4.958 0.580 ( -1.969 0.000 0.306) 1.993 0.580 ( 1.969 0.000 0.306) 1.993 0.587 ( -3.671 0.000 -2.566) 4.479 0.587 ( 3.671 0.000 -2.566) 4.479 0.709 ( -1.983 0.000 -1.328) 2.387 0.709 ( 1.983 0.000 -1.328) 2.387 0.746 ( -2.289 0.000 -2.116) 3.117 0.746 ( 2.289 0.000 -2.116) 3.117 0.804 ( -4.336 0.000 0.863) 4.421 0.804 ( 4.336 0.000 0.863) 4.421 0.833 ( -6.263 0.000 -0.503) 6.283 0.833 ( 6.263 0.000 -0.503) 6.283 0.880 ( -5.824 0.000 1.305) 5.969 0.880 ( 5.824 0.000 1.305) 5.969 0.893 ( -4.308 0.000 0.565) 4.345 0.893 ( 4.308 0.000 0.565) 4.345 0.903 ( -5.220 0.000 0.044) 5.221 0.903 ( 5.220 0.000 0.044) 5.221 0.942 ( -1.762 0.000 -0.120) 1.766 0.942 ( 1.762 0.000 -0.120) 1.766 1.052 ( -1.419 0.000 0.800) 1.629 1.052 ( 1.419 0.000 0.800) 1.629 1.053 ( -0.595 0.000 0.426) 0.732 1.053 ( 0.595 0.000 0.426) 0.732 1.177 ( -1.128 0.000 0.072) 1.130 1.177 ( 1.128 0.000 0.072) 1.130 1.234 ( -2.363 0.000 -2.828) 3.685 1.234 ( 2.363 0.000 -2.828) 3.685 1.313 ( -1.087 0.000 -0.110) 1.093 1.313 ( 1.087 0.000 -0.110) 1.093 1.330 ( -0.337 0.000 -0.687) 0.765 1.330 ( 0.337 0.000 -0.687) 0.765 1.386 ( -0.773 0.000 1.622) 1.797 1.386 ( 0.773 0.000 1.622) 1.797 1.393 ( -1.542 0.000 0.086) 1.544 1.393 ( 1.542 0.000 0.086) 1.544 1.417 ( -4.665 0.000 2.358) 5.227 1.417 ( 4.665 0.000 2.358) 5.227 1.539 ( -6.529 0.000 -2.243) 6.903 1.539 ( 6.529 0.000 -2.243) 6.903 1.660 ( -4.414 0.000 0.761) 4.479 1.660 ( 4.414 0.000 0.761) 4.479 1.734 ( -2.883 0.000 -3.194) 4.303 1.734 ( 2.883 0.000 -3.194) 4.303 1.802 ( -4.260 0.000 0.229) 4.266 1.802 ( 4.260 0.000 0.229) 4.266 1.831 ( -4.372 0.000 -1.034) 4.493 1.831 ( 4.372 0.000 -1.034) 4.493 2.028 ( -1.373 0.000 2.253) 2.638 2.028 ( 1.373 0.000 2.253) 2.638 2.111 ( -1.716 0.000 4.250) 4.583 2.111 ( 1.716 0.000 4.250) 4.583 2.114 ( -0.889 0.000 -1.322) 1.593 2.114 ( 0.889 0.000 -1.322) 1.593 2.184 ( -0.478 0.000 -0.142) 0.499 2.184 ( 0.478 0.000 -0.142) 0.499 2.325 ( -4.567 0.000 0.400) 4.585 2.325 ( 4.567 0.000 0.400) 4.585 2.358 ( -3.042 0.000 -0.953) 3.188 2.358 ( 3.042 0.000 -0.953) 3.188 2.431 ( -5.043 0.000 -0.247) 5.049 2.431 ( 5.043 0.000 -0.247) 5.049 2.478 ( -5.438 0.000 -2.743) 6.091 2.478 ( 5.438 0.000 -2.743) 6.091 2.913 ( -0.585 0.000 -0.397) 0.707 2.913 ( 0.585 0.000 -0.397) 0.707 2.956 ( -1.673 0.000 -2.267) 2.818 2.956 ( 1.673 0.000 -2.267) 2.818 2.995 ( -0.733 0.000 2.585) 2.687 2.995 ( 0.733 0.000 2.585) 2.687 3.070 ( -0.906 0.000 0.907) 1.282 3.070 ( 0.906 0.000 0.907) 1.282 3.073 ( -1.295 0.000 -1.138) 1.724 3.073 ( 1.295 0.000 -1.138) 1.724 3.123 ( -0.201 0.000 -1.224) 1.240 3.123 ( 0.201 0.000 -1.224) 1.240 3.237 ( -1.619 0.000 1.017) 1.912 3.237 ( 1.619 0.000 1.017) 1.912 3.266 ( -0.743 0.000 -0.386) 0.837 3.266 ( 0.743 0.000 -0.386) 0.837 3.280 ( -1.901 0.000 0.418) 1.946 3.280 ( 1.901 0.000 0.418) 1.946 3.333 ( -2.372 0.000 -3.305) 4.068 3.333 ( 2.372 0.000 -3.305) 4.068 3.481 ( -3.454 0.000 0.335) 3.471 3.481 ( 3.454 0.000 0.335) 3.471 3.492 ( -3.022 0.000 -0.173) 3.027 3.492 ( 3.022 0.000 -0.173) 3.027 3.707 ( -1.288 0.000 0.319) 1.326 3.707 ( 1.288 0.000 0.319) 1.326 3.720 ( -0.937 0.000 0.162) 0.950 3.720 ( 0.937 0.000 0.162) 0.950 3.817 ( -2.767 0.000 0.742) 2.865 3.817 ( 2.767 0.000 0.742) 2.865 3.862 ( -2.286 0.000 -1.683) 2.839 3.862 ( 2.286 0.000 -1.683) 2.839 4.578 ( -0.278 0.000 0.956) 0.996 4.578 ( 0.278 0.000 0.956) 0.996 4.601 ( -0.837 0.000 -0.250) 0.873 4.601 ( 0.837 0.000 -0.250) 0.873 4.720 ( -0.187 0.000 -0.147) 0.238 4.720 ( 0.187 0.000 -0.147) 0.238 4.732 ( -1.145 0.000 -0.521) 1.258 4.732 ( 1.145 0.000 -0.521) 1.258 ======================= Grid point 40 (16/36) ======================= q-point: ( 0.00 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.220 ( 0.000 6.149 5.714) 8.394 0.276 ( 0.000 9.481 3.080) 9.969 0.375 ( 0.000 6.290 -1.545) 6.477 0.525 ( 0.000 3.522 -5.567) 6.588 0.537 ( 0.000 1.704 1.630) 2.358 0.561 ( 0.000 14.077 7.113) 15.772 0.577 ( 0.000 -2.150 0.851) 2.312 0.623 ( 0.000 -1.326 -1.631) 2.102 0.641 ( 0.000 0.037 -1.381) 1.382 0.649 ( 0.000 -1.480 0.733) 1.652 0.676 ( 0.000 -2.816 -1.298) 3.101 0.711 ( 0.000 -0.489 0.067) 0.494 0.768 ( 0.000 0.470 2.146) 2.197 0.769 ( 0.000 -0.102 -2.622) 2.624 0.813 ( 0.000 1.135 0.527) 1.252 0.837 ( 0.000 -3.611 0.270) 3.621 0.847 ( 0.000 -2.725 1.758) 3.243 0.869 ( 0.000 -2.708 -0.921) 2.860 0.879 ( 0.000 -3.107 -2.273) 3.850 0.925 ( 0.000 -1.464 -2.255) 2.688 1.000 ( 0.000 0.273 0.413) 0.495 1.004 ( 0.000 -3.979 1.160) 4.145 1.009 ( 0.000 0.503 0.431) 0.662 1.035 ( 0.000 -0.649 -0.471) 0.801 1.066 ( 0.000 -0.970 -1.025) 1.411 1.093 ( 0.000 0.130 -0.021) 0.132 1.136 ( 0.000 0.731 0.636) 0.969 1.138 ( 0.000 1.444 3.215) 3.524 1.181 ( 0.000 0.423 0.069) 0.428 1.188 ( 0.000 1.473 0.557) 1.575 1.217 ( 0.000 0.657 -1.042) 1.232 1.238 ( 0.000 0.450 -0.471) 0.652 1.248 ( 0.000 -0.807 -0.841) 1.165 1.249 ( 0.000 2.247 -2.431) 3.310 1.273 ( 0.000 -0.094 -0.894) 0.899 1.326 ( 0.000 -1.096 1.354) 1.743 1.331 ( 0.000 0.956 -2.617) 2.786 1.370 ( 0.000 0.241 -0.390) 0.458 1.378 ( 0.000 0.950 2.673) 2.837 1.397 ( 0.000 0.240 1.718) 1.735 1.421 ( 0.000 1.611 -0.461) 1.676 1.502 ( 0.000 -0.158 -3.220) 3.224 1.538 ( 0.000 -0.228 0.466) 0.519 1.599 ( 0.000 -2.039 -1.955) 2.825 1.628 ( 0.000 -3.009 -0.217) 3.017 1.647 ( 0.000 -1.276 -1.675) 2.106 1.647 ( 0.000 -2.121 2.572) 3.334 1.699 ( 0.000 -2.922 0.969) 3.078 1.816 ( 0.000 1.206 2.179) 2.490 1.919 ( 0.000 0.536 -2.645) 2.699 1.922 ( 0.000 -0.599 1.218) 1.357 1.944 ( 0.000 -1.343 0.859) 1.594 2.033 ( 0.000 -0.783 3.287) 3.379 2.059 ( 0.000 1.644 -1.879) 2.497 2.072 ( 0.000 0.782 2.506) 2.625 2.088 ( 0.000 1.188 0.163) 1.199 2.116 ( 0.000 -2.215 0.952) 2.411 2.157 ( 0.000 0.171 -3.009) 3.014 2.173 ( 0.000 0.638 -1.773) 1.884 2.194 ( 0.000 2.739 2.672) 3.827 2.233 ( 0.000 -2.385 -2.935) 3.782 2.257 ( 0.000 1.700 -0.399) 1.746 2.275 ( 0.000 2.540 -0.438) 2.577 2.288 ( 0.000 0.381 -0.667) 0.768 2.442 ( 0.000 1.448 -0.192) 1.460 2.453 ( 0.000 1.109 -0.191) 1.125 2.461 ( 0.000 -0.789 2.628) 2.744 2.546 ( 0.000 -0.362 -1.322) 1.371 2.855 ( 0.000 -2.997 -0.292) 3.011 2.869 ( 0.000 -2.410 -1.408) 2.791 2.924 ( 0.000 -1.189 0.069) 1.191 2.947 ( 0.000 -1.786 -0.316) 1.814 2.947 ( 0.000 -2.275 2.160) 3.137 2.993 ( 0.000 -3.131 -0.386) 3.154 2.996 ( 0.000 1.541 2.026) 2.545 3.011 ( 0.000 -1.647 1.033) 1.944 3.044 ( 0.000 -2.451 0.260) 2.465 3.053 ( 0.000 1.748 1.366) 2.218 3.101 ( 0.000 -0.492 -2.234) 2.287 3.116 ( 0.000 0.860 -1.325) 1.580 3.225 ( 0.000 2.364 1.216) 2.659 3.253 ( 0.000 1.044 -0.134) 1.052 3.279 ( 0.000 2.708 -1.985) 3.358 3.289 ( 0.000 2.464 -1.364) 2.816 3.315 ( 0.000 1.212 0.575) 1.341 3.321 ( 0.000 0.567 1.620) 1.716 3.333 ( 0.000 2.075 -0.226) 2.087 3.360 ( 0.000 1.232 -0.063) 1.233 3.413 ( 0.000 3.091 0.435) 3.121 3.449 ( 0.000 4.227 -1.014) 4.347 3.504 ( 0.000 -4.515 0.058) 4.516 3.519 ( 0.000 -2.478 -1.178) 2.744 3.721 ( 0.000 1.363 0.525) 1.460 3.721 ( 0.000 0.577 0.736) 0.936 3.752 ( 0.000 0.342 -0.491) 0.598 3.752 ( 0.000 2.137 -0.978) 2.350 3.781 ( 0.000 3.477 1.019) 3.623 3.841 ( 0.000 -3.487 0.548) 3.530 3.865 ( 0.000 5.423 -5.431) 7.675 3.865 ( 0.000 -3.755 -0.590) 3.801 4.563 ( 0.000 -1.405 1.638) 2.157 4.587 ( 0.000 0.873 0.418) 0.968 4.627 ( 0.000 -1.368 -0.935) 1.656 4.653 ( 0.000 1.701 -2.917) 3.376 4.683 ( 0.000 -1.597 0.762) 1.770 4.690 ( 0.000 0.652 0.502) 0.823 4.725 ( 0.000 0.503 -0.648) 0.821 4.735 ( 0.000 -1.921 -0.779) 2.073 ======================= Grid point 41 (17/36) ======================= q-point: ( 0.25 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.297 ( 6.468 4.253 3.526) 8.506 0.375 ( 6.766 6.042 3.415) 9.692 0.474 ( 6.940 3.440 -1.954) 7.989 0.511 ( -1.363 2.417 1.284) 3.057 0.537 ( 0.432 0.918 -4.130) 4.253 0.579 ( 0.625 -0.224 0.667) 0.941 0.616 ( -0.519 0.953 -0.841) 1.373 0.639 ( 1.380 0.391 -2.047) 2.499 0.669 ( 3.171 2.154 0.264) 3.842 0.691 ( 3.938 1.641 0.758) 4.333 0.710 ( 1.379 -0.449 -0.913) 1.713 0.718 ( 1.579 1.018 1.664) 2.509 0.750 ( 1.158 -0.913 0.674) 1.621 0.773 ( 0.015 -1.171 -1.159) 1.648 0.798 ( -0.790 -1.712 -0.213) 1.898 0.809 ( -0.018 0.516 0.676) 0.850 0.829 ( -2.340 -2.209 -0.430) 3.247 0.866 ( -1.029 -1.811 -1.407) 2.513 0.879 ( 0.937 -3.185 0.796) 3.414 0.924 ( -0.503 -2.317 -0.753) 2.487 0.961 ( -3.633 -0.398 0.541) 3.695 0.973 ( -2.223 -0.860 1.294) 2.712 1.005 ( -3.722 -0.013 -0.680) 3.784 1.017 ( -2.914 0.443 -0.952) 3.098 1.035 ( 0.249 -1.730 0.569) 1.838 1.057 ( -0.845 0.159 0.479) 0.984 1.077 ( -2.124 1.423 1.738) 3.092 1.150 ( -3.902 1.205 -1.537) 4.363 1.162 ( -0.393 -0.274 -0.035) 0.480 1.178 ( 0.939 -0.129 -0.097) 0.952 1.213 ( -0.520 1.388 -0.735) 1.654 1.255 ( -0.061 0.123 -1.910) 1.915 1.272 ( 1.164 -0.494 -0.182) 1.278 1.289 ( 1.726 -1.093 1.014) 2.281 1.309 ( 4.174 2.011 -0.935) 4.727 1.337 ( 0.976 -0.356 0.749) 1.280 1.340 ( 0.178 -0.052 -0.149) 0.238 1.364 ( 0.521 -0.020 -0.135) 0.538 1.385 ( 0.842 0.446 0.609) 1.131 1.396 ( 0.064 1.084 0.978) 1.462 1.416 ( 1.137 2.190 -0.637) 2.549 1.484 ( -1.244 0.183 -3.143) 3.385 1.550 ( -3.442 -1.378 1.832) 4.135 1.574 ( -0.126 -0.864 0.392) 0.957 1.634 ( -1.207 -1.062 2.145) 2.681 1.660 ( 1.983 -1.808 -1.212) 2.944 1.686 ( 3.800 -2.087 0.325) 4.348 1.716 ( 2.657 -1.511 -1.668) 3.482 1.804 ( -1.946 0.184 0.499) 2.017 1.823 ( -4.214 0.259 -1.389) 4.444 1.905 ( -5.761 1.172 -0.065) 5.880 1.926 ( -3.255 0.148 -1.653) 3.654 2.003 ( -0.077 0.260 1.649) 1.671 2.050 ( -1.045 -0.036 2.438) 2.653 2.059 ( 1.177 -1.041 2.675) 3.102 2.080 ( 0.038 -0.990 -0.660) 1.191 2.120 ( 0.168 -1.527 2.995) 3.366 2.141 ( -1.142 1.423 -0.234) 1.840 2.180 ( 0.077 0.005 -1.723) 1.725 2.190 ( -0.361 -0.071 0.418) 0.556 2.257 ( 3.376 2.083 0.362) 3.983 2.299 ( 3.017 0.500 -1.019) 3.224 2.334 ( 3.806 -0.147 -1.255) 4.010 2.345 ( 4.578 1.079 -1.322) 4.886 2.413 ( -2.089 1.587 -0.105) 2.626 2.429 ( -0.895 0.947 -0.924) 1.598 2.515 ( -1.229 -1.588 -0.886) 2.195 2.525 ( -0.816 -0.599 -0.956) 1.392 2.878 ( 0.585 -2.377 -0.959) 2.629 2.888 ( 1.792 -3.676 -1.097) 4.234 2.918 ( -0.860 -1.299 -0.317) 1.590 2.942 ( -0.156 -3.962 -0.360) 3.982 2.965 ( 1.167 -0.447 0.856) 1.515 3.001 ( 0.876 -1.812 1.280) 2.385 3.005 ( 1.146 -1.240 0.863) 1.896 3.030 ( 2.094 -1.590 1.263) 2.917 3.049 ( 0.307 -1.337 -0.067) 1.374 3.068 ( 0.618 0.548 0.540) 0.987 3.097 ( -0.132 -0.660 -1.634) 1.767 3.112 ( -0.424 0.188 -1.054) 1.151 3.232 ( 0.904 2.065 1.239) 2.572 3.263 ( 0.792 1.801 0.058) 1.968 3.287 ( 0.865 0.896 -1.427) 1.894 3.300 ( 0.464 2.949 -1.541) 3.359 3.308 ( -0.555 1.524 0.953) 1.881 3.314 ( -0.698 1.884 0.602) 2.097 3.337 ( -0.045 3.011 -0.212) 3.018 3.345 ( -1.068 -0.133 -0.114) 1.082 3.426 ( 1.269 1.780 0.529) 2.249 3.460 ( 0.940 2.676 -1.026) 3.016 3.494 ( -0.937 -3.769 0.009) 3.884 3.504 ( -1.201 -1.979 -0.843) 2.464 3.722 ( 0.197 1.588 0.318) 1.632 3.729 ( 0.571 0.315 0.475) 0.807 3.740 ( -0.528 1.993 -0.033) 2.062 3.753 ( -0.285 1.252 -0.592) 1.414 3.794 ( 0.943 1.793 0.758) 2.163 3.834 ( -0.672 -2.600 0.689) 2.773 3.852 ( -0.136 1.287 -2.595) 2.900 3.873 ( -0.164 -0.205 -1.975) 1.993 4.566 ( 0.247 -1.080 1.500) 1.865 4.584 ( -0.331 0.529 0.685) 0.926 4.618 ( -0.601 0.100 -0.957) 1.134 4.627 ( -1.126 0.997 -0.758) 1.684 4.700 ( 0.757 -0.393 0.178) 0.871 4.704 ( 0.875 -0.913 -0.503) 1.361 4.723 ( -0.141 0.291 -0.614) 0.694 4.732 ( -0.330 -1.598 -0.680) 1.768 ======================= Grid point 42 (18/36) ======================= q-point: (-0.50 0.14 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.426 ( -4.762 3.597 1.961) 6.281 0.426 ( 4.762 3.597 1.961) 6.281 0.518 ( -3.063 0.197 0.307) 3.084 0.518 ( 3.063 0.197 0.307) 3.084 0.575 ( -3.244 1.127 -0.756) 3.516 0.575 ( 3.244 1.127 -0.756) 3.516 0.607 ( -1.833 1.165 -0.646) 2.266 0.607 ( 1.833 1.165 -0.646) 2.266 0.706 ( -1.342 -0.238 -1.513) 2.036 0.706 ( 1.342 -0.238 -1.513) 2.036 0.740 ( -3.159 -1.880 -2.487) 4.439 0.740 ( 3.159 -1.880 -2.487) 4.439 0.797 ( -2.080 -2.382 0.013) 3.162 0.797 ( 2.080 -2.382 0.013) 3.162 0.816 ( -1.489 -1.583 -0.138) 2.178 0.816 ( 1.489 -1.583 -0.138) 2.178 0.843 ( -1.374 -0.965 1.463) 2.227 0.843 ( 1.374 -0.965 1.463) 2.227 0.907 ( -2.733 1.835 -1.059) 3.458 0.907 ( 2.733 1.835 -1.059) 3.458 0.920 ( -2.535 1.142 1.006) 2.956 0.920 ( 2.535 1.142 1.006) 2.956 0.941 ( -2.744 0.113 -0.153) 2.751 0.941 ( 2.744 0.113 -0.153) 2.751 1.048 ( -1.543 -0.437 0.920) 1.849 1.048 ( 1.543 -0.437 0.920) 1.849 1.070 ( -1.805 1.069 0.275) 2.116 1.070 ( 1.805 1.069 0.275) 2.116 1.177 ( -1.127 0.099 0.293) 1.169 1.177 ( 1.127 0.099 0.293) 1.169 1.224 ( -1.843 -0.410 -2.435) 3.081 1.224 ( 1.843 -0.410 -2.435) 3.081 1.303 ( -0.480 -0.615 0.748) 1.081 1.303 ( 0.480 -0.615 0.748) 1.081 1.339 ( -0.501 -0.560 0.260) 0.795 1.339 ( 0.501 -0.560 0.260) 0.795 1.364 ( -0.197 -0.523 1.201) 1.324 1.364 ( 0.197 -0.523 1.201) 1.324 1.416 ( -0.929 0.796 -1.255) 1.752 1.416 ( 0.929 0.796 -1.255) 1.752 1.436 ( -3.777 1.995 2.333) 4.867 1.436 ( 3.777 1.995 2.333) 4.867 1.537 ( -4.580 -0.419 -1.528) 4.847 1.537 ( 4.580 -0.419 -1.528) 4.847 1.664 ( -4.180 0.424 0.666) 4.254 1.664 ( 4.180 0.424 0.666) 4.254 1.732 ( -2.783 -0.645 -2.360) 3.706 1.732 ( 2.783 -0.645 -2.360) 3.706 1.791 ( -4.384 -0.923 0.558) 4.515 1.791 ( 4.384 -0.923 0.558) 4.515 1.835 ( -4.457 0.510 -1.544) 4.744 1.835 ( 4.457 0.510 -1.544) 4.744 2.025 ( -1.324 -0.244 2.238) 2.612 2.025 ( 1.324 -0.244 2.238) 2.612 2.079 ( -0.607 -1.968 2.579) 3.301 2.079 ( 0.607 -1.968 2.579) 3.301 2.127 ( -0.492 0.435 -0.460) 0.801 2.127 ( 0.492 0.435 -0.460) 0.801 2.180 ( -0.373 -0.197 -0.536) 0.682 2.180 ( 0.373 -0.197 -0.536) 0.682 2.341 ( -3.932 1.368 0.296) 4.173 2.341 ( 3.932 1.368 0.296) 4.173 2.365 ( -2.194 0.266 -0.534) 2.273 2.365 ( 2.194 0.266 -0.534) 2.273 2.427 ( -2.939 -0.414 0.130) 2.970 2.427 ( 2.939 -0.414 0.130) 2.970 2.481 ( -2.691 0.438 -2.460) 3.673 2.481 ( 2.691 0.438 -2.460) 3.673 2.891 ( -0.899 -2.210 -0.151) 2.390 2.891 ( 0.899 -2.210 -0.151) 2.390 2.923 ( -1.242 -2.964 -1.479) 3.538 2.923 ( 1.242 -2.964 -1.479) 3.538 2.995 ( -1.207 -0.219 1.777) 2.159 2.995 ( 1.207 -0.219 1.777) 2.159 3.039 ( -1.187 -2.319 -0.437) 2.642 3.039 ( 1.187 -2.319 -0.437) 2.642 3.073 ( -0.645 -0.586 0.582) 1.048 3.073 ( 0.645 -0.586 0.582) 1.048 3.099 ( -0.584 -1.068 -0.912) 1.521 3.099 ( 0.584 -1.068 -0.912) 1.521 3.266 ( -1.885 1.642 0.709) 2.598 3.266 ( 1.885 1.642 0.709) 2.598 3.291 ( -0.800 1.692 0.749) 2.016 3.291 ( 0.800 1.692 0.749) 2.016 3.306 ( -0.718 1.121 -0.965) 1.644 3.306 ( 0.718 1.121 -0.965) 1.644 3.334 ( -0.222 2.575 -0.697) 2.677 3.334 ( 0.222 2.575 -0.697) 2.677 3.462 ( -1.917 -1.156 0.244) 2.252 3.462 ( 1.917 -1.156 0.244) 2.252 3.481 ( -1.009 -0.341 -0.821) 1.345 3.481 ( 1.009 -0.341 -0.821) 1.345 3.728 ( -0.376 1.465 0.310) 1.544 3.728 ( 0.376 1.465 0.310) 1.544 3.744 ( -0.575 1.081 -0.291) 1.258 3.744 ( 0.575 1.081 -0.291) 1.258 3.815 ( -1.066 -0.336 0.790) 1.369 3.815 ( 1.066 -0.336 0.790) 1.369 3.861 ( -0.749 0.193 -1.634) 1.808 3.861 ( 0.749 0.193 -1.634) 1.808 4.574 ( -0.518 -0.293 1.119) 1.267 4.574 ( 0.518 -0.293 1.119) 1.267 4.614 ( -0.219 0.811 -0.691) 1.087 4.614 ( 0.219 0.811 -0.691) 1.087 4.712 ( -0.202 -0.953 -0.281) 1.013 4.712 ( 0.202 -0.953 -0.281) 1.013 4.723 ( -0.351 -0.484 -0.550) 0.813 4.723 ( 0.351 -0.484 -0.550) 0.813 ======================= Grid point 45 (19/36) ======================= q-point: ( 0.00 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.375 ( 0.000 8.358 1.514) 8.494 0.441 ( 0.000 6.947 1.461) 7.099 0.503 ( 0.000 5.509 -0.697) 5.553 0.540 ( 0.000 -0.071 1.574) 1.576 0.555 ( 0.000 2.505 -6.480) 6.947 0.573 ( 0.000 2.048 1.791) 2.720 0.602 ( 0.000 -1.209 0.399) 1.273 0.630 ( 0.000 2.169 -2.111) 3.027 0.645 ( 0.000 -1.381 0.534) 1.481 0.664 ( 0.000 2.299 -1.987) 3.039 0.704 ( 0.000 0.345 -0.243) 0.422 0.752 ( 0.000 -1.485 -1.112) 1.855 0.770 ( 0.000 -1.382 0.510) 1.473 0.774 ( 0.000 -0.101 2.297) 2.299 0.797 ( 0.000 -1.972 0.080) 1.973 0.815 ( 0.000 -2.261 -0.598) 2.339 0.823 ( 0.000 -1.080 -0.745) 1.312 0.858 ( 0.000 6.671 4.416) 8.000 0.903 ( 0.000 -1.496 -2.160) 2.628 0.926 ( 0.000 12.425 1.498) 12.515 0.934 ( 0.000 -2.188 2.049) 2.997 0.985 ( 0.000 -1.693 -0.658) 1.816 1.004 ( 0.000 -0.399 0.399) 0.564 1.028 ( 0.000 -3.088 -1.062) 3.266 1.030 ( 0.000 -0.427 -1.781) 1.832 1.066 ( 0.000 -2.260 -0.366) 2.289 1.129 ( 0.000 -1.997 2.801) 3.440 1.150 ( 0.000 0.116 -0.068) 0.134 1.176 ( 0.000 -0.493 -1.629) 1.702 1.188 ( 0.000 -1.654 -0.291) 1.680 1.220 ( 0.000 -1.481 0.063) 1.482 1.245 ( 0.000 1.909 1.347) 2.336 1.252 ( 0.000 -0.914 1.341) 1.623 1.266 ( 0.000 0.702 -1.497) 1.654 1.301 ( 0.000 1.204 1.069) 1.610 1.323 ( 0.000 1.994 -0.658) 2.100 1.353 ( 0.000 0.884 -3.183) 3.303 1.372 ( 0.000 0.185 -1.302) 1.315 1.395 ( 0.000 0.937 1.611) 1.864 1.423 ( 0.000 1.860 1.475) 2.373 1.456 ( 0.000 1.704 -0.189) 1.715 1.484 ( 0.000 -1.695 0.827) 1.887 1.527 ( 0.000 -1.567 -1.780) 2.372 1.549 ( 0.000 -2.541 -0.969) 2.720 1.570 ( 0.000 -2.490 -0.185) 2.497 1.597 ( 0.000 -2.794 0.051) 2.794 1.616 ( 0.000 -1.511 -1.653) 2.239 1.632 ( 0.000 -3.221 -0.752) 3.308 1.844 ( 0.000 1.634 1.878) 2.489 1.906 ( 0.000 -0.336 0.574) 0.665 1.927 ( 0.000 -0.872 1.334) 1.594 1.928 ( 0.000 0.463 -1.755) 1.815 2.019 ( 0.000 -0.784 3.933) 4.010 2.048 ( 0.000 -2.169 -0.930) 2.360 2.068 ( 0.000 -1.507 2.645) 3.044 2.077 ( 0.000 -1.819 -1.664) 2.466 2.096 ( 0.000 -0.280 2.217) 2.235 2.156 ( 0.000 -0.469 -2.366) 2.412 2.176 ( 0.000 -0.065 -1.289) 1.291 2.193 ( 0.000 -0.539 -0.920) 1.066 2.265 ( 0.000 3.134 0.978) 3.283 2.299 ( 0.000 2.455 0.025) 2.455 2.306 ( 0.000 1.601 -0.448) 1.662 2.341 ( 0.000 3.352 -1.376) 3.623 2.443 ( 0.000 -0.899 2.833) 2.972 2.461 ( 0.000 0.548 0.249) 0.602 2.484 ( 0.000 1.604 -0.655) 1.733 2.536 ( 0.000 -0.655 -1.520) 1.655 2.803 ( 0.000 -1.888 0.143) 1.893 2.831 ( 0.000 -1.166 -1.455) 1.864 2.895 ( 0.000 -1.605 -0.095) 1.608 2.902 ( 0.000 -2.976 0.099) 2.978 2.903 ( 0.000 -1.821 1.284) 2.229 2.930 ( 0.000 -2.925 -0.210) 2.933 2.967 ( 0.000 -2.898 0.262) 2.910 2.976 ( 0.000 -3.893 0.464) 3.921 3.039 ( 0.000 2.418 0.911) 2.584 3.084 ( 0.000 1.175 1.029) 1.562 3.097 ( 0.000 0.261 -1.490) 1.513 3.130 ( 0.000 0.473 -0.988) 1.095 3.283 ( 0.000 3.535 1.283) 3.761 3.285 ( 0.000 2.050 -0.066) 2.051 3.326 ( 0.000 0.542 -1.332) 1.438 3.326 ( 0.000 2.532 -0.662) 2.617 3.335 ( 0.000 1.066 1.343) 1.715 3.346 ( 0.000 1.516 0.697) 1.669 3.374 ( 0.000 1.368 -0.041) 1.368 3.376 ( 0.000 1.704 -0.593) 1.804 3.430 ( 0.000 -2.357 0.805) 2.491 3.477 ( 0.000 -1.672 -1.499) 2.245 3.497 ( 0.000 3.779 0.931) 3.892 3.541 ( 0.000 4.145 -0.994) 4.263 3.732 ( 0.000 0.022 0.078) 0.081 3.749 ( 0.000 1.404 0.683) 1.562 3.751 ( 0.000 -1.477 -0.489) 1.556 3.773 ( 0.000 -1.661 0.455) 1.722 3.786 ( 0.000 -2.853 0.013) 2.853 3.787 ( 0.000 1.258 -0.974) 1.591 3.827 ( 0.000 0.713 1.164) 1.365 3.898 ( 0.000 -1.285 -2.617) 2.916 4.541 ( 0.000 -0.540 1.312) 1.419 4.590 ( 0.000 -1.702 -0.956) 1.952 4.617 ( 0.000 1.793 0.889) 2.001 4.637 ( 0.000 -2.771 0.840) 2.896 4.675 ( 0.000 -3.351 -0.869) 3.461 4.689 ( 0.000 1.941 -2.810) 3.415 4.703 ( 0.000 -0.085 0.782) 0.787 4.741 ( 0.000 0.667 -0.941) 1.153 ======================= Grid point 46 (20/36) ======================= q-point: ( 0.25 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.422 ( 4.021 7.020 0.802) 8.130 0.495 ( 2.190 4.482 0.045) 4.988 0.518 ( 1.729 1.330 0.054) 2.182 0.551 ( 2.025 2.875 2.804) 4.498 0.584 ( 1.626 2.495 -3.360) 4.490 0.602 ( 2.415 2.842 -0.596) 3.776 0.623 ( 1.403 0.672 0.376) 1.601 0.651 ( 1.779 0.205 -1.722) 2.485 0.662 ( 0.020 1.689 0.135) 1.694 0.678 ( 1.799 -0.737 -0.437) 1.992 0.706 ( 0.909 0.416 -1.547) 1.841 0.724 ( -1.803 -0.344 0.956) 2.070 0.749 ( -1.221 -1.600 -0.050) 2.014 0.763 ( -1.701 0.803 -0.926) 2.097 0.802 ( -0.285 -1.702 -0.713) 1.867 0.816 ( 0.994 -0.842 -0.260) 1.329 0.833 ( 1.221 -0.953 -0.063) 1.551 0.855 ( -1.326 1.793 1.685) 2.795 0.887 ( -1.063 2.669 0.555) 2.926 0.921 ( 0.469 1.505 0.220) 1.592 0.948 ( -0.567 3.733 -0.949) 3.893 0.965 ( -2.051 -1.327 0.553) 2.505 0.986 ( -2.231 -1.257 0.103) 2.563 0.997 ( -0.692 -1.158 -0.702) 1.521 1.014 ( -0.799 -0.319 -0.344) 0.927 1.058 ( -0.414 -0.024 -0.317) 0.522 1.090 ( -2.365 -0.112 2.270) 3.280 1.151 ( 0.547 0.330 0.567) 0.854 1.159 ( -2.450 -1.183 -0.600) 2.786 1.172 ( 0.559 -0.364 -1.104) 1.290 1.219 ( -0.706 -1.974 -0.304) 2.119 1.253 ( -0.589 0.365 -0.112) 0.702 1.275 ( 1.397 -0.257 0.569) 1.530 1.279 ( 1.124 -0.072 0.340) 1.176 1.322 ( -0.044 0.797 0.133) 0.809 1.326 ( 1.323 -0.826 1.195) 1.965 1.349 ( -1.001 0.974 -0.116) 1.401 1.370 ( -0.517 -0.076 -1.309) 1.409 1.394 ( 0.973 0.864 -1.113) 1.712 1.422 ( 0.039 1.226 0.281) 1.258 1.464 ( 2.075 2.128 -0.898) 3.105 1.479 ( -0.499 -0.658 -0.400) 0.918 1.520 ( -2.145 -1.920 0.913) 3.020 1.538 ( 0.279 -2.253 -0.252) 2.284 1.615 ( 3.344 -2.271 -0.193) 4.047 1.627 ( 1.146 -0.204 -0.466) 1.254 1.634 ( 3.067 -2.721 0.433) 4.123 1.674 ( 3.588 -2.398 -1.568) 4.592 1.809 ( -2.318 0.566 0.631) 2.468 1.838 ( -4.219 0.964 -0.250) 4.334 1.908 ( -4.233 -0.911 1.333) 4.530 1.922 ( -2.250 -0.129 -1.098) 2.507 2.002 ( -0.002 -0.429 1.942) 1.988 2.039 ( -0.052 -1.359 2.264) 2.641 2.053 ( -1.910 -0.153 1.993) 2.765 2.063 ( -0.245 -0.220 2.367) 2.390 2.105 ( 1.386 -0.028 -0.468) 1.463 2.157 ( -0.350 -0.084 -2.736) 2.759 2.186 ( -0.200 0.140 -1.647) 1.665 2.191 ( -0.503 0.595 -0.965) 1.240 2.285 ( 2.806 1.029 0.018) 2.989 2.311 ( 2.077 -0.227 -0.112) 2.092 2.331 ( 2.346 1.629 0.873) 2.986 2.376 ( 1.237 0.814 -0.612) 1.602 2.424 ( -1.037 -0.244 -0.044) 1.067 2.460 ( -0.832 1.764 -0.446) 2.001 2.483 ( -0.286 -0.957 0.307) 1.045 2.527 ( -0.929 0.299 -0.923) 1.343 2.821 ( 1.232 -2.674 -0.180) 2.950 2.831 ( 0.132 -2.064 -0.791) 2.215 2.866 ( -1.007 -3.478 0.576) 3.667 2.881 ( -1.162 -2.251 -0.999) 2.723 2.944 ( 1.623 -2.030 1.141) 2.839 2.957 ( 2.053 -1.000 -0.170) 2.290 2.980 ( 1.427 -2.669 0.896) 3.157 2.999 ( 1.387 -2.179 0.632) 2.659 3.043 ( 0.751 1.423 0.428) 1.665 3.083 ( -0.608 0.730 -0.184) 0.968 3.088 ( -0.411 0.111 -0.311) 0.528 3.118 ( -1.125 0.221 -0.773) 1.383 3.268 ( -0.155 1.864 0.900) 2.075 3.297 ( -0.927 0.845 -0.452) 1.333 3.311 ( 0.422 1.527 -0.073) 1.586 3.323 ( -0.875 1.559 0.259) 1.807 3.335 ( 0.010 1.235 0.828) 1.487 3.353 ( 0.535 1.698 0.023) 1.781 3.381 ( 0.410 1.185 -0.222) 1.273 3.385 ( 0.399 1.843 -0.277) 1.906 3.440 ( 1.071 -0.730 0.448) 1.371 3.476 ( 0.154 -0.288 -1.258) 1.299 3.488 ( -0.704 3.338 0.618) 3.467 3.529 ( -1.137 3.819 -1.118) 4.138 3.727 ( -0.136 -1.347 0.066) 1.356 3.741 ( -0.216 -0.367 0.340) 0.545 3.747 ( -0.549 -0.713 -0.627) 1.097 3.759 ( -1.171 -0.659 -0.323) 1.382 3.792 ( 1.294 -0.342 0.970) 1.654 3.818 ( 0.699 0.342 0.323) 0.843 3.832 ( 1.101 0.103 0.080) 1.109 3.889 ( -0.850 -0.811 -2.034) 2.349 4.548 ( 0.704 -0.433 1.230) 1.482 4.595 ( -0.193 -0.552 -0.233) 0.630 4.599 ( -0.584 -0.702 0.209) 0.937 4.634 ( -0.715 -0.680 -0.128) 0.995 4.675 ( 0.432 -2.241 -0.459) 2.328 4.699 ( -0.375 -0.340 0.705) 0.868 4.705 ( 1.033 0.620 -1.776) 2.146 4.737 ( -0.391 0.620 -1.011) 1.249 ======================= Grid point 47 (21/36) ======================= q-point: (-0.50 0.29 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( -1.924 3.672 0.290) 4.155 0.504 ( 1.924 3.672 0.290) 4.155 0.551 ( -2.206 2.162 -0.332) 3.107 0.551 ( 2.206 2.162 -0.332) 3.107 0.623 ( -1.782 2.269 2.046) 3.537 0.623 ( 1.782 2.269 2.046) 3.537 0.640 ( -0.373 2.568 -0.359) 2.619 0.640 ( 0.373 2.568 -0.359) 2.619 0.691 ( -1.901 -1.051 -1.328) 2.546 0.691 ( 1.901 -1.051 -1.328) 2.546 0.713 ( -0.756 0.765 -0.575) 1.220 0.713 ( 0.756 0.765 -0.575) 1.220 0.748 ( -1.533 -0.713 0.227) 1.706 0.748 ( 1.533 -0.713 0.227) 1.706 0.802 ( -1.706 0.155 -2.144) 2.744 0.802 ( 1.706 0.155 -2.144) 2.744 0.850 ( -2.711 0.725 0.986) 2.975 0.850 ( 2.711 0.725 0.986) 2.975 0.899 ( -3.049 -1.301 -0.822) 3.415 0.899 ( 3.049 -1.301 -0.822) 3.415 0.923 ( -1.225 -0.754 0.325) 1.475 0.923 ( 1.225 -0.754 0.325) 1.475 0.976 ( -1.387 1.675 -2.046) 2.986 0.976 ( 1.387 1.675 -2.046) 2.986 1.039 ( -2.189 0.269 2.211) 3.122 1.039 ( 2.189 0.269 2.211) 3.122 1.091 ( -3.016 -0.043 -0.742) 3.106 1.091 ( 3.016 -0.043 -0.742) 3.106 1.182 ( -1.003 0.535 0.615) 1.293 1.182 ( 1.003 0.535 0.615) 1.293 1.221 ( -2.125 -0.077 -1.289) 2.486 1.221 ( 2.125 -0.077 -1.289) 2.486 1.288 ( -0.805 -1.611 1.007) 2.063 1.288 ( 0.805 -1.611 1.007) 2.063 1.319 ( -1.626 0.393 2.150) 2.724 1.319 ( 1.626 0.393 2.150) 2.724 1.359 ( -1.129 -0.621 -1.511) 1.986 1.359 ( 1.129 -0.621 -1.511) 1.986 1.424 ( -0.936 -0.056 -2.098) 2.298 1.424 ( 0.936 -0.056 -2.098) 2.298 1.472 ( -1.484 1.136 1.548) 2.427 1.472 ( 1.484 1.136 1.548) 2.427 1.519 ( -1.888 -1.104 -0.634) 2.277 1.519 ( 1.888 -1.104 -0.634) 2.277 1.669 ( -1.123 -0.343 0.438) 1.253 1.669 ( 1.123 -0.343 0.438) 1.253 1.697 ( -1.057 -2.443 -0.289) 2.677 1.697 ( 1.057 -2.443 -0.289) 2.677 1.781 ( -2.674 0.019 1.078) 2.883 1.781 ( 2.674 0.019 1.078) 2.883 1.851 ( -2.835 0.927 -1.455) 3.319 1.851 ( 2.835 0.927 -1.455) 3.319 2.018 ( -1.090 -0.483 1.923) 2.263 2.018 ( 1.090 -0.483 1.923) 2.263 2.052 ( -0.705 -0.498 3.303) 3.414 2.052 ( 0.705 -0.498 3.303) 3.414 2.136 ( -1.510 0.613 -2.682) 3.138 2.136 ( 1.510 0.613 -2.682) 3.138 2.182 ( -0.181 0.467 -1.246) 1.343 2.182 ( 0.181 0.467 -1.246) 1.343 2.351 ( -0.469 -1.618 0.333) 1.717 2.351 ( 0.469 -1.618 0.333) 1.717 2.362 ( -2.002 0.176 -0.304) 2.033 2.362 ( 2.002 0.176 -0.304) 2.033 2.425 ( -2.608 0.512 1.422) 3.015 2.425 ( 2.608 0.512 1.422) 3.015 2.496 ( -1.935 0.921 -2.032) 2.954 2.496 ( 1.935 0.921 -2.032) 2.954 2.835 ( -0.363 -3.087 0.344) 3.127 2.835 ( 0.363 -3.087 0.344) 3.127 2.860 ( -0.681 -3.098 -1.086) 3.353 2.860 ( 0.681 -3.098 -1.086) 3.353 2.979 ( -1.064 -1.476 1.312) 2.244 2.979 ( 1.064 -1.476 1.312) 2.244 3.002 ( -0.892 -0.832 0.063) 1.221 3.002 ( 0.892 -0.832 0.063) 1.221 3.072 ( -0.949 0.226 0.133) 0.985 3.072 ( 0.949 0.226 0.133) 0.985 3.087 ( -1.512 -0.284 -0.471) 1.609 3.087 ( 1.512 -0.284 -0.471) 1.609 3.277 ( -0.864 0.462 0.775) 1.249 3.277 ( 0.864 0.462 0.775) 1.249 3.311 ( -0.149 0.997 -0.686) 1.220 3.311 ( 0.149 0.997 -0.686) 1.220 3.348 ( -0.771 2.064 1.126) 2.475 3.348 ( 0.771 2.064 1.126) 2.475 3.387 ( -0.197 0.826 -0.568) 1.022 3.387 ( 0.197 0.826 -0.568) 1.022 3.466 ( -1.216 2.234 0.331) 2.565 3.466 ( 1.216 2.234 0.331) 2.565 3.498 ( -1.592 2.143 -1.202) 2.928 3.498 ( 1.592 2.143 -1.202) 2.928 3.735 ( -0.815 -1.025 -0.116) 1.315 3.735 ( 0.815 -1.025 -0.116) 1.315 3.740 ( -0.244 -1.076 -0.209) 1.123 3.740 ( 0.244 -1.076 -0.209) 1.123 3.814 ( -0.713 0.500 1.171) 1.460 3.814 ( 0.713 0.500 1.171) 1.460 3.864 ( -1.491 -0.183 -1.232) 1.943 3.864 ( 1.491 -0.183 -1.232) 1.943 4.569 ( -1.248 -0.197 1.071) 1.656 4.569 ( 1.248 -0.197 1.071) 1.656 4.614 ( -1.003 -0.932 -0.833) 1.603 4.614 ( 1.003 -0.932 -0.833) 1.603 4.688 ( -0.665 -1.104 0.403) 1.351 4.688 ( 0.665 -1.104 0.403) 1.351 4.725 ( -0.800 0.522 -1.249) 1.572 4.725 ( 0.800 0.522 -1.249) 1.572 ======================= Grid point 50 (22/36) ======================= q-point: ( 0.00 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( 0.000 5.071 0.576) 5.103 0.537 ( 0.000 1.612 0.954) 1.873 0.548 ( 0.000 3.471 1.245) 3.688 0.583 ( 0.000 -0.198 0.343) 0.396 0.593 ( 0.000 2.474 -0.389) 2.504 0.629 ( 0.000 1.426 1.408) 2.004 0.636 ( 0.000 3.057 -1.063) 3.237 0.644 ( 0.000 0.975 -2.182) 2.390 0.672 ( 0.000 -1.810 0.301) 1.835 0.680 ( 0.000 1.979 -0.414) 2.022 0.709 ( 0.000 0.847 -1.198) 1.467 0.726 ( 0.000 0.040 -0.138) 0.144 0.744 ( 0.000 -0.962 1.760) 2.006 0.761 ( 0.000 -2.193 -0.830) 2.345 0.789 ( 0.000 1.322 -1.126) 1.736 0.811 ( 0.000 2.785 0.666) 2.864 0.847 ( 0.000 -3.343 -0.775) 3.432 0.860 ( 0.000 4.157 -1.693) 4.489 0.899 ( 0.000 -3.006 1.831) 3.520 0.923 ( 0.000 0.247 2.285) 2.299 0.938 ( 0.000 -2.784 1.023) 2.966 0.946 ( 0.000 -3.438 -0.856) 3.543 1.012 ( 0.000 -0.319 -1.177) 1.220 1.015 ( 0.000 -0.685 -1.771) 1.899 1.047 ( 0.000 3.008 2.283) 3.776 1.091 ( 0.000 -1.483 4.269) 4.519 1.119 ( 0.000 2.107 -1.712) 2.714 1.149 ( 0.000 0.367 -1.006) 1.071 1.151 ( 0.000 -1.975 -0.464) 2.029 1.166 ( 0.000 -2.738 -1.262) 3.015 1.192 ( 0.000 2.802 -1.131) 3.021 1.233 ( 0.000 -1.629 2.162) 2.707 1.256 ( 0.000 0.708 2.922) 3.006 1.283 ( 0.000 0.481 -2.989) 3.028 1.329 ( 0.000 1.747 0.279) 1.769 1.346 ( 0.000 -1.509 -2.612) 3.017 1.379 ( 0.000 3.180 -0.386) 3.204 1.387 ( 0.000 2.367 -0.591) 2.439 1.427 ( 0.000 -1.810 0.842) 1.996 1.429 ( 0.000 2.269 0.133) 2.273 1.456 ( 0.000 -1.115 1.163) 1.611 1.475 ( 0.000 -3.531 -1.392) 3.795 1.484 ( 0.000 1.261 -0.290) 1.294 1.507 ( 0.000 -1.525 -0.904) 1.772 1.534 ( 0.000 -1.245 -0.341) 1.291 1.541 ( 0.000 -2.272 0.703) 2.378 1.603 ( 0.000 0.050 -1.716) 1.716 1.605 ( 0.000 -0.130 -2.000) 2.004 1.875 ( 0.000 1.465 1.835) 2.349 1.899 ( 0.000 -0.958 1.623) 1.884 1.922 ( 0.000 0.782 1.118) 1.364 1.935 ( 0.000 -0.011 -0.317) 0.317 2.000 ( 0.000 -1.055 1.629) 1.941 2.005 ( 0.000 -1.645 -0.266) 1.667 2.033 ( 0.000 -1.076 2.995) 3.183 2.040 ( 0.000 -1.558 0.122) 1.563 2.102 ( 0.000 1.069 -0.144) 1.079 2.132 ( 0.000 -1.711 -2.042) 2.664 2.180 ( 0.000 0.338 -1.158) 1.206 2.187 ( 0.000 -0.315 -0.986) 1.035 2.324 ( 0.000 2.757 1.025) 2.942 2.338 ( 0.000 1.140 0.410) 1.211 2.339 ( 0.000 1.359 -0.089) 1.362 2.369 ( 0.000 -0.920 -0.196) 0.940 2.443 ( 0.000 1.128 1.669) 2.014 2.462 ( 0.000 -0.484 0.682) 0.837 2.507 ( 0.000 0.821 -1.142) 1.406 2.522 ( 0.000 -0.781 -1.574) 1.757 2.793 ( 0.000 0.981 0.828) 1.284 2.831 ( 0.000 1.260 -0.808) 1.497 2.836 ( 0.000 -3.176 0.968) 3.320 2.869 ( 0.000 -1.523 -0.680) 1.668 2.884 ( 0.000 -0.589 0.244) 0.638 2.896 ( 0.000 -2.907 0.574) 2.963 2.897 ( 0.000 0.091 -0.361) 0.372 2.922 ( 0.000 -2.097 -0.771) 2.234 3.081 ( 0.000 1.538 0.493) 1.615 3.095 ( 0.000 -0.039 0.649) 0.650 3.111 ( 0.000 1.070 -0.812) 1.343 3.130 ( 0.000 -0.556 -0.884) 1.044 3.319 ( 0.000 1.040 0.181) 1.056 3.333 ( 0.000 0.957 -0.462) 1.063 3.335 ( 0.000 0.006 0.559) 0.559 3.347 ( 0.000 -0.057 -0.232) 0.239 3.360 ( 0.000 1.377 1.208) 1.832 3.368 ( 0.000 0.943 0.930) 1.324 3.403 ( 0.000 0.973 -0.787) 1.252 3.403 ( 0.000 1.159 -0.679) 1.343 3.432 ( 0.000 2.338 0.917) 2.511 3.476 ( 0.000 2.394 -1.085) 2.628 3.504 ( 0.000 -3.226 1.057) 3.395 3.548 ( 0.000 -3.471 -0.871) 3.578 3.745 ( 0.000 2.939 -0.173) 2.944 3.755 ( 0.000 2.578 -0.456) 2.618 3.766 ( 0.000 0.907 0.708) 1.151 3.767 ( 0.000 0.246 0.677) 0.721 3.786 ( 0.000 0.859 -0.235) 0.891 3.796 ( 0.000 -0.421 -0.595) 0.729 3.808 ( 0.000 -2.274 0.456) 2.320 3.839 ( 0.000 -4.232 -0.949) 4.337 4.551 ( 0.000 1.637 0.435) 1.694 4.570 ( 0.000 0.049 -0.393) 0.396 4.587 ( 0.000 -2.099 0.419) 2.141 4.607 ( 0.000 -3.340 -0.429) 3.367 4.657 ( 0.000 2.061 1.128) 2.349 4.690 ( 0.000 -1.260 1.043) 1.636 4.724 ( 0.000 1.551 -1.947) 2.489 4.744 ( 0.000 -0.433 -1.353) 1.421 ======================= Grid point 51 (23/36) ======================= q-point: ( 0.25 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( 1.295 2.192 0.617) 2.620 0.544 ( 0.570 2.182 1.013) 2.473 0.552 ( 0.321 2.671 0.977) 2.862 0.589 ( 0.457 -0.039 1.134) 1.223 0.614 ( 1.243 0.833 -0.146) 1.504 0.639 ( 0.187 -0.806 -1.332) 1.568 0.649 ( 1.310 2.008 1.832) 3.017 0.675 ( 2.204 0.974 -1.660) 2.926 0.682 ( 1.421 1.707 -0.605) 2.302 0.692 ( 0.623 1.305 1.604) 2.159 0.723 ( 0.967 0.653 -0.991) 1.531 0.727 ( 0.302 0.137 -0.126) 0.355 0.746 ( 1.199 1.167 0.298) 1.699 0.774 ( 0.841 -1.621 0.128) 1.831 0.800 ( 0.031 1.281 -1.367) 1.874 0.824 ( 0.869 0.053 -0.515) 1.012 0.840 ( 0.146 1.240 0.274) 1.278 0.858 ( -0.359 2.637 -1.564) 3.087 0.894 ( -0.410 -2.262 0.372) 2.329 0.909 ( -1.407 -0.932 0.403) 1.735 0.928 ( -0.869 -0.962 1.086) 1.691 0.943 ( -0.435 -1.654 0.520) 1.787 0.991 ( -1.130 -0.165 -1.494) 1.880 1.010 ( -1.102 -0.765 -0.919) 1.625 1.040 ( 0.105 2.792 2.346) 3.648 1.070 ( -1.471 0.222 1.689) 2.251 1.095 ( -1.157 1.467 0.007) 1.868 1.124 ( -2.398 -1.710 0.061) 2.945 1.152 ( -0.108 -1.508 -0.749) 1.687 1.169 ( 0.021 -1.806 -0.928) 2.030 1.199 ( 0.404 1.382 -0.983) 1.743 1.234 ( -0.688 -3.129 -0.355) 3.224 1.260 ( 1.040 1.950 1.975) 2.964 1.296 ( -0.115 2.481 -1.556) 2.931 1.310 ( 0.619 -1.627 -1.789) 2.496 1.342 ( 0.211 -0.409 -0.385) 0.600 1.370 ( -1.456 0.787 -0.729) 1.809 1.375 ( -1.023 2.122 -0.648) 2.443 1.410 ( -0.730 -0.086 -1.015) 1.253 1.442 ( -1.382 0.263 -0.844) 1.641 1.456 ( 1.192 0.049 0.625) 1.347 1.470 ( 0.427 -1.854 0.231) 1.917 1.497 ( 0.536 0.080 -0.725) 0.906 1.508 ( -0.042 -1.341 -0.390) 1.397 1.571 ( 4.067 -1.219 1.549) 4.520 1.590 ( 3.122 -1.515 0.592) 3.520 1.628 ( 2.343 -0.422 -1.436) 2.780 1.647 ( 3.152 -0.042 -1.158) 3.359 1.825 ( -3.083 0.817 0.793) 3.287 1.854 ( -3.526 0.686 1.116) 3.762 1.881 ( -2.946 -1.411 0.697) 3.340 1.923 ( -2.896 0.016 0.692) 2.977 1.996 ( 0.836 0.244 1.401) 1.650 2.014 ( 0.710 -1.248 1.933) 2.408 2.046 ( -0.128 -0.156 2.753) 2.761 2.054 ( 0.621 -0.832 3.556) 3.704 2.120 ( 1.629 1.477 -2.767) 3.534 2.148 ( 0.802 -0.923 -3.269) 3.490 2.184 ( 0.141 -0.402 -1.546) 1.604 2.192 ( 0.850 -0.047 -1.522) 1.744 2.313 ( -0.168 1.269 0.655) 1.438 2.320 ( -0.906 1.347 0.318) 1.655 2.351 ( -0.330 -0.695 0.465) 0.898 2.367 ( 0.406 -0.547 0.588) 0.900 2.425 ( -0.832 0.179 -0.158) 0.866 2.473 ( -0.390 0.058 2.032) 2.070 2.485 ( -0.101 0.525 -2.272) 2.334 2.531 ( -0.306 0.076 -0.499) 0.590 2.790 ( -0.362 -0.568 0.215) 0.707 2.809 ( -1.162 -0.649 0.299) 1.365 2.816 ( -0.829 -0.859 -0.118) 1.200 2.839 ( -1.371 -1.847 -0.656) 2.391 2.919 ( 2.343 -0.425 0.718) 2.487 2.933 ( 2.396 -1.330 0.760) 2.843 2.944 ( 2.861 -0.689 -0.708) 3.027 2.961 ( 2.936 -1.243 -0.164) 3.192 3.073 ( -0.544 1.215 0.433) 1.400 3.088 ( -0.714 -0.299 0.475) 0.908 3.101 ( -0.985 1.004 -0.776) 1.606 3.117 ( -1.226 -0.459 -0.772) 1.520 3.308 ( -1.177 1.341 0.395) 1.828 3.312 ( -0.744 1.567 0.413) 1.784 3.333 ( -0.773 0.263 0.202) 0.840 3.338 ( 0.114 -0.033 0.471) 0.486 3.362 ( -0.467 0.032 -0.410) 0.623 3.367 ( -0.237 1.364 -0.050) 1.385 3.385 ( -0.261 -0.423 0.297) 0.579 3.390 ( -1.148 -0.607 -0.105) 1.303 3.472 ( 2.592 2.670 0.199) 3.727 3.499 ( 2.088 2.779 -0.953) 3.604 3.519 ( 0.797 -0.965 0.758) 1.463 3.558 ( 0.530 -1.737 -0.924) 2.038 3.710 ( -1.655 1.270 0.236) 2.099 3.728 ( -1.330 0.674 -0.473) 1.564 3.741 ( -1.519 -0.591 0.321) 1.661 3.753 ( -2.246 -0.694 -0.235) 2.362 3.805 ( 1.715 0.960 0.492) 2.026 3.819 ( 0.924 -0.419 0.578) 1.168 3.828 ( 1.555 -0.139 -0.409) 1.614 3.852 ( 0.609 -2.203 -0.768) 2.411 4.556 ( 0.456 1.271 0.445) 1.421 4.576 ( 0.519 -0.249 -0.414) 0.709 4.582 ( -0.510 -1.263 0.432) 1.429 4.602 ( -0.466 -2.494 -0.433) 2.574 4.662 ( 0.514 1.092 1.112) 1.641 4.686 ( -0.392 -1.028 1.058) 1.526 4.727 ( 0.287 1.141 -1.816) 2.164 4.742 ( -0.243 -0.241 -1.407) 1.448 ======================= Grid point 52 (24/36) ======================= q-point: (-0.50 0.43 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.548 ( -0.588 1.219 0.746) 1.546 0.548 ( 0.588 1.219 0.746) 1.546 0.576 ( -1.753 0.331 0.976) 2.033 0.576 ( 1.753 0.331 0.976) 2.033 0.635 ( -0.724 -0.809 -0.640) 1.260 0.635 ( 0.724 -0.809 -0.640) 1.260 0.677 ( -1.079 1.575 2.144) 2.871 0.677 ( 1.079 1.575 2.144) 2.871 0.707 ( -0.348 1.783 -1.442) 2.320 0.707 ( 0.348 1.783 -1.442) 2.320 0.750 ( -1.241 1.905 1.183) 2.563 0.750 ( 1.241 1.905 1.183) 2.563 0.762 ( -1.952 -0.365 -0.147) 1.991 0.762 ( 1.952 -0.365 -0.147) 1.991 0.812 ( -2.310 1.372 -1.398) 3.029 0.812 ( 2.310 1.372 -1.398) 3.029 0.866 ( -0.964 -0.056 -0.342) 1.024 0.866 ( 0.964 -0.056 -0.342) 1.024 0.877 ( -0.928 -0.620 -0.648) 1.291 0.877 ( 0.928 -0.620 -0.648) 1.291 0.925 ( -0.810 1.581 0.935) 2.007 0.925 ( 0.810 1.581 0.935) 2.007 0.985 ( -0.706 -0.498 -0.698) 1.111 0.985 ( 0.706 -0.498 -0.698) 1.111 1.057 ( -0.605 0.002 2.029) 2.117 1.057 ( 0.605 0.002 2.029) 2.117 1.079 ( -0.553 0.835 -1.169) 1.540 1.079 ( 0.553 0.835 -1.169) 1.540 1.159 ( -0.745 -2.260 -0.743) 2.493 1.159 ( 0.745 -2.260 -0.743) 2.493 1.209 ( -0.935 -1.468 -0.607) 1.844 1.209 ( 0.935 -1.468 -0.607) 1.844 1.293 ( -1.232 2.264 -0.134) 2.581 1.293 ( 1.232 2.264 -0.134) 2.581 1.333 ( -0.581 -0.532 -0.788) 1.114 1.333 ( 0.581 -0.532 -0.788) 1.114 1.354 ( -0.562 0.828 -0.672) 1.205 1.354 ( 0.562 0.828 -0.672) 1.205 1.412 ( -0.787 -0.911 -2.376) 2.664 1.412 ( 0.787 -0.911 -2.376) 2.664 1.474 ( -0.413 -0.265 0.999) 1.113 1.474 ( 0.413 -0.265 0.999) 1.113 1.504 ( -0.311 -0.630 -0.604) 0.927 1.504 ( 0.311 -0.630 -0.604) 0.927 1.638 ( -0.044 -1.585 1.367) 2.093 1.638 ( 0.044 -1.585 1.367) 2.093 1.675 ( -1.302 -0.252 -0.535) 1.430 1.675 ( 1.302 -0.252 -0.535) 1.430 1.789 ( -1.444 0.481 2.032) 2.539 1.789 ( 1.444 0.481 2.032) 2.539 1.862 ( -1.997 0.183 -0.258) 2.022 1.862 ( 1.997 0.183 -0.258) 2.022 2.012 ( -0.639 -0.093 1.875) 1.983 2.012 ( 0.639 -0.093 1.875) 1.983 2.051 ( -0.603 0.074 3.892) 3.939 2.051 ( 0.603 0.074 3.892) 3.939 2.147 ( -0.855 0.348 -3.857) 3.966 2.147 ( 0.855 0.348 -3.857) 3.966 2.195 ( -0.626 0.651 -2.132) 2.316 2.195 ( 0.626 0.651 -2.132) 2.316 2.316 ( -0.192 -1.389 1.115) 1.791 2.316 ( 0.192 -1.389 1.115) 1.791 2.355 ( -1.463 -0.477 -0.844) 1.755 2.355 ( 1.463 -0.477 -0.844) 1.755 2.439 ( -2.204 0.567 1.908) 2.970 2.439 ( 2.204 0.567 1.908) 2.970 2.509 ( -1.637 0.325 -1.366) 2.157 2.509 ( 1.637 0.325 -1.366) 2.157 2.790 ( -0.533 -1.294 0.542) 1.500 2.790 ( 0.533 -1.294 0.542) 1.500 2.817 ( -0.706 -1.165 -0.762) 1.561 2.817 ( 0.706 -1.165 -0.762) 1.561 2.960 ( -0.668 -0.394 1.062) 1.315 2.960 ( 0.668 -0.394 1.062) 1.315 2.988 ( -0.733 -0.585 -0.227) 0.965 2.988 ( 0.733 -0.585 -0.227) 0.965 3.075 ( -0.471 0.105 -0.043) 0.484 3.075 ( 0.471 0.105 -0.043) 0.484 3.086 ( -0.903 0.099 -0.479) 1.027 3.086 ( 0.903 0.099 -0.479) 1.027 3.298 ( -0.231 1.396 0.806) 1.629 3.298 ( 0.231 1.396 0.806) 1.629 3.332 ( -0.437 0.737 -0.533) 1.009 3.332 ( 0.437 0.737 -0.533) 1.009 3.359 ( -0.546 -0.415 0.498) 0.847 3.359 ( 0.546 -0.415 0.498) 0.847 3.380 ( -0.181 -0.713 -0.219) 0.767 3.380 ( 0.181 -0.713 -0.219) 0.767 3.516 ( -1.281 1.805 0.329) 2.237 3.516 ( 1.281 1.805 0.329) 2.237 3.546 ( -1.890 1.875 -1.047) 2.861 3.546 ( 1.890 1.875 -1.047) 2.861 3.706 ( -1.318 -1.249 0.370) 1.853 3.706 ( 1.318 -1.249 0.370) 1.853 3.721 ( -0.659 -0.686 -0.293) 0.995 3.721 ( 0.659 -0.686 -0.293) 0.995 3.827 ( -0.302 0.663 0.593) 0.940 3.827 ( 0.302 0.663 0.593) 0.940 3.853 ( -0.636 -0.806 -0.566) 1.172 3.853 ( 0.636 -0.806 -0.566) 1.172 4.569 ( -0.685 0.217 0.451) 0.848 4.569 ( 0.685 0.217 0.451) 0.848 4.589 ( -0.695 -1.149 -0.439) 1.413 4.589 ( 0.695 -1.149 -0.439) 1.413 4.675 ( -0.637 -0.266 1.086) 1.287 4.675 ( 0.637 -0.266 1.086) 1.287 4.735 ( -0.392 0.341 -1.577) 1.661 4.735 ( 0.392 0.341 -1.577) 1.661 ======================= Grid point 70 (25/36) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.242 ( 0.000 0.000 -4.294) 4.294 0.242 ( 0.000 0.000 4.294) 4.294 0.396 ( 0.000 0.000 -8.465) 8.465 0.396 ( 0.000 0.000 8.465) 8.465 0.579 ( 0.000 0.000 -11.341) 11.341 0.579 ( 0.000 0.000 11.341) 11.341 0.585 ( 0.000 0.000 -4.522) 4.522 0.585 ( 0.000 0.000 4.522) 4.522 0.615 ( 0.000 0.000 -0.044) 0.044 0.615 ( 0.000 0.000 0.044) 0.044 0.701 ( 0.000 0.000 -2.763) 2.763 0.701 ( 0.000 0.000 2.763) 2.763 0.751 ( 0.000 0.000 -2.260) 2.260 0.751 ( 0.000 0.000 2.260) 2.260 0.820 ( 0.000 0.000 -4.086) 4.086 0.820 ( 0.000 0.000 4.086) 4.086 0.889 ( 0.000 0.000 -0.431) 0.431 0.889 ( 0.000 0.000 0.431) 0.431 0.928 ( 0.000 0.000 -1.954) 1.954 0.928 ( 0.000 0.000 1.954) 1.954 0.993 ( 0.000 0.000 -2.102) 2.102 0.993 ( 0.000 0.000 2.102) 2.102 1.056 ( 0.000 0.000 -0.580) 0.580 1.056 ( 0.000 0.000 0.580) 0.580 1.081 ( 0.000 0.000 -1.231) 1.231 1.081 ( 0.000 0.000 1.231) 1.231 1.176 ( 0.000 0.000 -3.209) 3.209 1.176 ( 0.000 0.000 3.209) 3.209 1.180 ( 0.000 0.000 -2.705) 2.705 1.180 ( 0.000 0.000 2.705) 2.705 1.192 ( 0.000 0.000 -0.797) 0.797 1.192 ( 0.000 0.000 0.797) 0.797 1.217 ( 0.000 0.000 -4.058) 4.058 1.217 ( 0.000 0.000 4.058) 4.058 1.274 ( 0.000 0.000 -0.988) 0.988 1.274 ( 0.000 0.000 0.988) 0.988 1.362 ( 0.000 0.000 -0.662) 0.662 1.362 ( 0.000 0.000 0.662) 0.662 1.397 ( 0.000 0.000 -0.509) 0.509 1.397 ( 0.000 0.000 0.509) 0.509 1.435 ( 0.000 0.000 -2.742) 2.742 1.435 ( 0.000 0.000 2.742) 2.742 1.577 ( 0.000 0.000 -2.230) 2.230 1.577 ( 0.000 0.000 2.230) 2.230 1.645 ( 0.000 0.000 -0.485) 0.485 1.645 ( 0.000 0.000 0.485) 0.485 1.727 ( 0.000 0.000 -1.981) 1.981 1.727 ( 0.000 0.000 1.981) 1.981 1.857 ( 0.000 0.000 -3.261) 3.261 1.857 ( 0.000 0.000 3.261) 3.261 1.965 ( 0.000 0.000 -2.000) 2.000 1.965 ( 0.000 0.000 2.000) 2.000 2.030 ( 0.000 0.000 -2.705) 2.705 2.030 ( 0.000 0.000 2.705) 2.705 2.083 ( 0.000 0.000 -3.107) 3.107 2.083 ( 0.000 0.000 3.107) 3.107 2.119 ( 0.000 0.000 -3.124) 3.124 2.119 ( 0.000 0.000 3.124) 3.124 2.193 ( 0.000 0.000 -0.045) 0.045 2.193 ( 0.000 0.000 0.045) 0.045 2.236 ( 0.000 0.000 -0.943) 0.943 2.236 ( 0.000 0.000 0.943) 0.943 2.245 ( 0.000 0.000 -0.921) 0.921 2.245 ( 0.000 0.000 0.921) 0.921 2.432 ( 0.000 0.000 -0.453) 0.453 2.432 ( 0.000 0.000 0.453) 0.453 2.516 ( 0.000 0.000 -2.433) 2.433 2.516 ( 0.000 0.000 2.433) 2.433 2.890 ( 0.000 0.000 -0.159) 0.159 2.890 ( 0.000 0.000 0.159) 0.159 2.951 ( 0.000 0.000 -1.235) 1.235 2.951 ( 0.000 0.000 1.235) 1.235 3.011 ( 0.000 0.000 -1.681) 1.681 3.011 ( 0.000 0.000 1.681) 1.681 3.016 ( 0.000 0.000 -1.950) 1.950 3.016 ( 0.000 0.000 1.950) 1.950 3.064 ( 0.000 0.000 -2.208) 2.208 3.064 ( 0.000 0.000 2.208) 2.208 3.080 ( 0.000 0.000 -1.124) 1.124 3.080 ( 0.000 0.000 1.124) 1.124 3.208 ( 0.000 0.000 -0.316) 0.316 3.208 ( 0.000 0.000 0.316) 0.316 3.249 ( 0.000 0.000 -0.199) 0.199 3.249 ( 0.000 0.000 0.199) 0.199 3.312 ( 0.000 0.000 -0.034) 0.034 3.312 ( 0.000 0.000 0.034) 0.034 3.335 ( 0.000 0.000 -0.777) 0.777 3.335 ( 0.000 0.000 0.777) 0.777 3.388 ( 0.000 0.000 -0.172) 0.172 3.388 ( 0.000 0.000 0.172) 0.172 3.566 ( 0.000 0.000 -0.117) 0.117 3.566 ( 0.000 0.000 0.117) 0.117 3.701 ( 0.000 0.000 -0.636) 0.636 3.701 ( 0.000 0.000 0.636) 0.636 3.735 ( 0.000 0.000 -1.105) 1.105 3.735 ( 0.000 0.000 1.105) 1.105 3.748 ( 0.000 0.000 -0.349) 0.349 3.748 ( 0.000 0.000 0.349) 0.349 3.889 ( 0.000 0.000 -0.836) 0.836 3.889 ( 0.000 0.000 0.836) 0.836 4.580 ( 0.000 0.000 -0.312) 0.312 4.580 ( 0.000 0.000 0.312) 0.312 4.635 ( 0.000 0.000 -0.740) 0.740 4.635 ( 0.000 0.000 0.740) 0.740 4.691 ( 0.000 0.000 -0.794) 0.794 4.691 ( 0.000 0.000 0.794) 0.794 4.735 ( 0.000 0.000 -1.252) 1.252 4.735 ( 0.000 0.000 1.252) 1.252 ======================= Grid point 72 (26/36) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.368 ( 7.590 0.000 -4.783) 8.972 0.368 ( 7.590 0.000 4.783) 8.972 0.456 ( 5.405 0.000 -5.856) 7.969 0.456 ( 5.405 0.000 5.856) 7.969 0.532 ( -2.199 0.000 -5.631) 6.045 0.532 ( -2.199 0.000 5.631) 6.045 0.606 ( 0.675 0.000 -1.366) 1.524 0.606 ( 0.675 0.000 1.366) 1.524 0.657 ( 3.176 0.000 -3.476) 4.709 0.657 ( 3.176 0.000 3.476) 4.709 0.736 ( -1.366 0.000 -1.464) 2.002 0.736 ( -1.366 0.000 1.464) 2.002 0.743 ( 3.007 0.000 -1.116) 3.208 0.743 ( 3.007 0.000 1.116) 3.208 0.831 ( 1.681 0.000 -3.172) 3.590 0.831 ( 1.681 0.000 3.172) 3.590 0.862 ( -1.209 0.000 -0.975) 1.553 0.862 ( -1.209 0.000 0.975) 1.553 0.924 ( -2.220 0.000 -0.100) 2.222 0.924 ( -2.220 0.000 0.100) 2.222 0.975 ( -1.365 0.000 -1.011) 1.698 0.975 ( -1.365 0.000 1.011) 1.698 1.017 ( -4.058 0.000 -0.444) 4.082 1.017 ( -4.058 0.000 0.444) 4.082 1.066 ( -0.502 0.000 -0.252) 0.562 1.066 ( -0.502 0.000 0.252) 0.562 1.097 ( -4.304 0.000 -2.870) 5.173 1.097 ( -4.304 0.000 2.870) 5.173 1.166 ( -0.078 0.000 -0.908) 0.912 1.166 ( -0.078 0.000 0.908) 0.912 1.214 ( 0.371 0.000 -2.490) 2.518 1.214 ( 0.371 0.000 2.490) 2.518 1.264 ( 3.625 0.000 -0.329) 3.640 1.264 ( 3.625 0.000 0.329) 3.640 1.318 ( 0.848 0.000 -0.481) 0.975 1.318 ( 0.848 0.000 0.481) 0.975 1.353 ( 1.970 0.000 -0.286) 1.990 1.353 ( 1.970 0.000 0.286) 1.990 1.394 ( 0.195 0.000 -0.471) 0.510 1.394 ( 0.195 0.000 0.471) 0.510 1.424 ( -0.997 0.000 -2.268) 2.478 1.424 ( -0.997 0.000 2.268) 2.478 1.590 ( -0.460 0.000 -0.231) 0.515 1.590 ( -0.460 0.000 0.231) 0.515 1.673 ( -0.662 0.000 -0.114) 0.672 1.673 ( -0.662 0.000 0.114) 0.672 1.711 ( 1.380 0.000 -0.403) 1.438 1.711 ( 1.380 0.000 0.403) 1.438 1.798 ( -5.549 0.000 -0.678) 5.590 1.798 ( -5.549 0.000 0.678) 5.590 1.892 ( -3.178 0.000 -1.512) 3.520 1.892 ( -3.178 0.000 1.512) 3.520 2.046 ( 1.420 0.000 -2.760) 3.104 2.046 ( 1.420 0.000 2.760) 3.104 2.097 ( -0.876 0.000 -2.367) 2.524 2.097 ( -0.876 0.000 2.367) 2.524 2.138 ( 1.830 0.000 -3.041) 3.549 2.138 ( 1.830 0.000 3.041) 3.549 2.206 ( -1.584 0.000 -0.636) 1.707 2.206 ( -1.584 0.000 0.636) 1.707 2.249 ( 4.132 0.000 -2.483) 4.821 2.249 ( 4.132 0.000 2.483) 4.821 2.315 ( 5.577 0.000 -0.727) 5.624 2.315 ( 5.577 0.000 0.727) 5.624 2.402 ( -2.186 0.000 -0.885) 2.359 2.402 ( -2.186 0.000 0.885) 2.359 2.515 ( -1.700 0.000 -0.464) 1.762 2.515 ( -1.700 0.000 0.464) 1.762 2.901 ( 0.656 0.000 -0.646) 0.921 2.901 ( 0.656 0.000 0.646) 0.921 2.952 ( -0.993 0.000 -2.026) 2.256 2.952 ( -0.993 0.000 2.026) 2.256 3.022 ( 1.433 0.000 -2.494) 2.876 3.022 ( 1.433 0.000 2.494) 2.876 3.035 ( 1.874 0.000 -1.907) 2.674 3.035 ( 1.874 0.000 1.907) 2.674 3.059 ( 0.080 0.000 -1.668) 1.670 3.059 ( 0.080 0.000 1.668) 1.670 3.095 ( 0.814 0.000 -1.261) 1.501 3.095 ( 0.814 0.000 1.261) 1.501 3.223 ( 1.433 0.000 -0.619) 1.561 3.223 ( 1.433 0.000 0.619) 1.561 3.257 ( 0.858 0.000 -0.258) 0.895 3.257 ( 0.858 0.000 0.258) 0.895 3.287 ( -1.591 0.000 -0.539) 1.680 3.287 ( -1.591 0.000 0.539) 1.680 3.330 ( -0.991 0.000 -1.581) 1.866 3.330 ( -0.991 0.000 1.581) 1.866 3.421 ( 2.819 0.000 -0.464) 2.857 3.421 ( 2.819 0.000 0.464) 2.857 3.544 ( -2.054 0.000 -0.145) 2.059 3.544 ( -2.054 0.000 0.145) 2.059 3.699 ( 0.324 0.000 -0.606) 0.687 3.699 ( 0.324 0.000 0.606) 0.687 3.736 ( -0.816 0.000 -0.539) 0.978 3.736 ( -0.816 0.000 0.539) 0.978 3.775 ( 2.816 0.000 -1.089) 3.019 3.775 ( 2.816 0.000 1.089) 3.019 3.876 ( -1.299 0.000 -1.032) 1.659 3.876 ( -1.299 0.000 1.032) 1.659 4.583 ( 0.287 0.000 -0.411) 0.502 4.583 ( 0.287 0.000 0.411) 0.502 4.615 ( -1.315 0.000 -0.800) 1.539 4.615 ( -1.315 0.000 0.800) 1.539 4.705 ( 0.949 0.000 -0.303) 0.996 4.705 ( 0.949 0.000 0.303) 0.996 4.732 ( -0.297 0.000 -0.987) 1.031 4.732 ( -0.297 0.000 0.987) 1.031 ======================= Grid point 74 (27/36) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 20 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( -3.489 0.000 -5.507) 6.520 0.474 ( 3.489 0.000 -5.507) 6.520 0.474 ( -3.489 0.000 5.507) 6.520 0.474 ( 3.489 0.000 5.507) 6.520 0.577 ( -4.682 0.000 -0.677) 4.731 0.577 ( -4.682 0.000 0.677) 4.731 0.577 ( 4.682 0.000 -0.677) 4.731 0.577 ( 4.682 0.000 0.677) 4.731 0.710 ( -0.965 0.000 -1.335) 1.647 0.710 ( 0.965 0.000 -1.335) 1.647 0.710 ( -0.965 0.000 1.335) 1.647 0.710 ( 0.965 0.000 1.335) 1.647 0.819 ( -5.164 0.000 -0.867) 5.236 0.819 ( -5.164 0.000 0.867) 5.236 0.819 ( 5.164 0.000 -0.867) 5.236 0.819 ( 5.164 0.000 0.867) 5.236 0.895 ( -3.996 0.000 -0.726) 4.061 0.895 ( -3.996 0.000 0.726) 4.061 0.895 ( 3.996 0.000 -0.726) 4.061 0.895 ( 3.996 0.000 0.726) 4.061 0.926 ( -4.130 0.000 -1.905) 4.548 0.926 ( 4.130 0.000 -1.905) 4.548 0.926 ( -4.130 0.000 1.905) 4.548 0.926 ( 4.130 0.000 1.905) 4.548 1.060 ( -0.654 0.000 -0.084) 0.659 1.060 ( -0.654 0.000 0.084) 0.659 1.060 ( 0.654 0.000 -0.084) 0.659 1.060 ( 0.654 0.000 0.084) 0.659 1.191 ( -1.902 0.000 -1.697) 2.549 1.191 ( 1.902 0.000 -1.697) 2.549 1.191 ( -1.902 0.000 1.697) 2.549 1.191 ( 1.902 0.000 1.697) 2.549 1.316 ( -0.889 0.000 -0.595) 1.070 1.316 ( 0.889 0.000 -0.595) 1.070 1.316 ( -0.889 0.000 0.595) 1.070 1.316 ( 0.889 0.000 0.595) 1.070 1.398 ( -0.409 0.000 -0.167) 0.442 1.398 ( 0.409 0.000 -0.167) 0.442 1.398 ( -0.409 0.000 0.167) 0.442 1.398 ( 0.409 0.000 0.167) 0.442 1.478 ( -7.704 0.000 -4.025) 8.692 1.478 ( 7.704 0.000 -4.025) 8.692 1.478 ( -7.704 0.000 4.025) 8.692 1.478 ( 7.704 0.000 4.025) 8.692 1.686 ( -2.819 0.000 -2.089) 3.508 1.686 ( 2.819 0.000 -2.089) 3.508 1.686 ( -2.819 0.000 2.089) 3.508 1.686 ( 2.819 0.000 2.089) 3.508 1.812 ( -4.471 0.000 -0.878) 4.556 1.812 ( -4.471 0.000 0.878) 4.556 1.812 ( 4.471 0.000 -0.878) 4.556 1.812 ( 4.471 0.000 0.878) 4.556 2.075 ( -1.218 0.000 -2.724) 2.984 2.075 ( 1.218 0.000 -2.724) 2.984 2.075 ( -1.218 0.000 2.724) 2.984 2.075 ( 1.218 0.000 2.724) 2.984 2.171 ( -1.575 0.000 -1.881) 2.453 2.171 ( 1.575 0.000 -1.881) 2.453 2.171 ( -1.575 0.000 1.881) 2.453 2.171 ( 1.575 0.000 1.881) 2.453 2.340 ( -3.864 0.000 -1.087) 4.014 2.340 ( -3.864 0.000 1.087) 4.014 2.340 ( 3.864 0.000 -1.087) 4.014 2.340 ( 3.864 0.000 1.087) 4.014 2.436 ( -5.383 0.000 -1.354) 5.551 2.436 ( -5.383 0.000 1.354) 5.551 2.436 ( 5.383 0.000 -1.354) 5.551 2.436 ( 5.383 0.000 1.354) 5.551 2.922 ( -1.415 0.000 -1.373) 1.972 2.922 ( 1.415 0.000 -1.373) 1.972 2.922 ( -1.415 0.000 1.373) 1.972 2.922 ( 1.415 0.000 1.373) 1.972 3.040 ( -0.699 0.000 -2.309) 2.413 3.040 ( 0.699 0.000 -2.309) 2.413 3.040 ( -0.699 0.000 2.309) 2.413 3.040 ( 0.699 0.000 2.309) 2.413 3.094 ( -1.277 0.000 -1.737) 2.156 3.094 ( 1.277 0.000 -1.737) 2.156 3.094 ( -1.277 0.000 1.737) 2.156 3.094 ( 1.277 0.000 1.737) 2.156 3.255 ( -1.400 0.000 -0.864) 1.645 3.255 ( 1.400 0.000 -0.864) 1.645 3.255 ( -1.400 0.000 0.864) 1.645 3.255 ( 1.400 0.000 0.864) 1.645 3.293 ( -2.312 0.000 -1.234) 2.620 3.293 ( 2.312 0.000 -1.234) 2.620 3.293 ( -2.312 0.000 1.234) 2.620 3.293 ( 2.312 0.000 1.234) 2.620 3.487 ( -3.235 0.000 -0.348) 3.253 3.487 ( -3.235 0.000 0.348) 3.253 3.487 ( 3.235 0.000 -0.348) 3.253 3.487 ( 3.235 0.000 0.348) 3.253 3.715 ( -1.076 0.000 -0.518) 1.195 3.715 ( 1.076 0.000 -0.518) 1.195 3.715 ( -1.076 0.000 0.518) 1.195 3.715 ( 1.076 0.000 0.518) 1.195 3.835 ( -2.673 0.000 -1.266) 2.957 3.835 ( 2.673 0.000 -1.266) 2.957 3.835 ( -2.673 0.000 1.266) 2.957 3.835 ( 2.673 0.000 1.266) 2.957 4.593 ( -0.764 0.000 -0.659) 1.009 4.593 ( 0.764 0.000 -0.659) 1.009 4.593 ( -0.764 0.000 0.659) 1.009 4.593 ( 0.764 0.000 0.659) 1.009 4.722 ( -0.674 0.000 -0.435) 0.802 4.722 ( 0.674 0.000 -0.435) 0.802 4.722 ( -0.674 0.000 0.435) 0.802 4.722 ( 0.674 0.000 0.435) 0.802 ======================= Grid point 80 (28/36) ======================= q-point: ( 0.00 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.333 ( 0.000 7.486 -2.961) 8.050 0.333 ( 0.000 7.486 2.961) 8.050 0.370 ( 0.000 0.365 -9.749) 9.756 0.370 ( 0.000 0.365 9.749) 9.756 0.583 ( 0.000 -0.245 -2.643) 2.654 0.583 ( 0.000 -0.245 2.643) 2.654 0.605 ( 0.000 -0.464 -1.923) 1.978 0.605 ( 0.000 -0.464 1.923) 1.978 0.645 ( 0.000 0.203 -1.840) 1.851 0.645 ( 0.000 0.203 1.840) 1.851 0.713 ( 0.000 3.196 -4.088) 5.189 0.713 ( 0.000 3.196 4.088) 5.189 0.761 ( 0.000 3.427 -4.803) 5.901 0.761 ( 0.000 3.427 4.803) 5.901 0.820 ( 0.000 -0.362 -3.458) 3.476 0.820 ( 0.000 -0.362 3.458) 3.476 0.850 ( 0.000 -2.663 -0.911) 2.815 0.850 ( 0.000 -2.663 0.911) 2.815 0.886 ( 0.000 -3.026 -2.074) 3.669 0.886 ( 0.000 -3.026 2.074) 3.669 1.008 ( 0.000 0.383 -0.664) 0.766 1.008 ( 0.000 0.383 0.664) 0.766 1.024 ( 0.000 -2.737 -0.915) 2.886 1.024 ( 0.000 -2.737 0.915) 2.886 1.075 ( 0.000 -0.968 -1.734) 1.986 1.075 ( 0.000 -0.968 1.734) 1.986 1.158 ( 0.000 -0.766 -1.767) 1.926 1.158 ( 0.000 -0.766 1.767) 1.926 1.191 ( 0.000 -0.403 -1.447) 1.502 1.191 ( 0.000 -0.403 1.447) 1.502 1.220 ( 0.000 2.201 -0.973) 2.406 1.220 ( 0.000 2.201 0.973) 2.406 1.225 ( 0.000 1.826 -0.456) 1.883 1.225 ( 0.000 1.826 0.456) 1.883 1.286 ( 0.000 0.488 -2.123) 2.178 1.286 ( 0.000 0.488 2.123) 2.178 1.352 ( 0.000 -0.688 -1.431) 1.588 1.352 ( 0.000 -0.688 1.431) 1.588 1.410 ( 0.000 1.218 -0.971) 1.558 1.410 ( 0.000 1.218 0.971) 1.558 1.440 ( 0.000 0.598 -3.102) 3.159 1.440 ( 0.000 0.598 3.102) 3.159 1.563 ( 0.000 -1.361 -1.850) 2.297 1.563 ( 0.000 -1.361 1.850) 2.297 1.627 ( 0.000 -1.777 -0.345) 1.810 1.627 ( 0.000 -1.777 0.345) 1.810 1.690 ( 0.000 -3.456 -1.787) 3.890 1.690 ( 0.000 -3.456 1.787) 3.890 1.867 ( 0.000 0.892 -3.173) 3.296 1.867 ( 0.000 0.892 3.173) 3.296 1.944 ( 0.000 -1.303 -1.042) 1.669 1.944 ( 0.000 -1.303 1.042) 1.669 2.058 ( 0.000 1.205 -1.783) 2.152 2.058 ( 0.000 1.205 1.783) 2.152 2.095 ( 0.000 0.548 -3.628) 3.669 2.095 ( 0.000 0.548 3.628) 3.669 2.127 ( 0.000 0.801 -3.170) 3.270 2.127 ( 0.000 0.801 3.170) 3.270 2.169 ( 0.000 -1.518 -3.723) 4.021 2.169 ( 0.000 -1.518 3.723) 4.021 2.253 ( 0.000 1.423 -3.080) 3.393 2.253 ( 0.000 1.423 3.080) 3.393 2.262 ( 0.000 1.797 -0.832) 1.980 2.262 ( 0.000 1.797 0.832) 1.980 2.445 ( 0.000 1.192 -0.487) 1.288 2.445 ( 0.000 1.192 0.487) 1.288 2.511 ( 0.000 -0.544 -2.591) 2.648 2.511 ( 0.000 -0.544 2.591) 2.648 2.854 ( 0.000 -2.807 -0.333) 2.826 2.854 ( 0.000 -2.807 0.333) 2.826 2.934 ( 0.000 -1.517 -0.901) 1.764 2.934 ( 0.000 -1.517 0.901) 1.764 2.979 ( 0.000 -2.820 -1.285) 3.099 2.979 ( 0.000 -2.820 1.285) 3.099 3.020 ( 0.000 -0.152 -0.296) 0.333 3.020 ( 0.000 -0.152 0.296) 0.333 3.062 ( 0.000 -1.375 -1.878) 2.327 3.062 ( 0.000 -1.375 1.878) 2.327 3.084 ( 0.000 1.466 -1.965) 2.451 3.084 ( 0.000 1.466 1.965) 2.451 3.248 ( 0.000 2.987 -1.449) 3.320 3.248 ( 0.000 2.987 1.449) 3.320 3.264 ( 0.000 1.451 -1.227) 1.901 3.264 ( 0.000 1.451 1.227) 1.901 3.326 ( 0.000 1.705 -0.572) 1.799 3.326 ( 0.000 1.705 0.572) 1.799 3.348 ( 0.000 0.797 -1.265) 1.495 3.348 ( 0.000 0.797 1.265) 1.495 3.428 ( 0.000 4.109 -1.151) 4.267 3.428 ( 0.000 4.109 1.151) 4.267 3.506 ( 0.000 -3.851 -0.313) 3.864 3.506 ( 0.000 -3.851 0.313) 3.864 3.734 ( 0.000 1.800 -0.945) 2.033 3.734 ( 0.000 1.800 0.945) 2.033 3.738 ( 0.000 0.238 -0.996) 1.024 3.738 ( 0.000 0.238 0.996) 1.024 3.806 ( 0.000 4.369 -1.900) 4.765 3.806 ( 0.000 4.369 1.900) 4.765 3.853 ( 0.000 -3.456 -0.725) 3.532 3.853 ( 0.000 -3.456 0.725) 3.532 4.586 ( 0.000 0.110 -0.834) 0.841 4.586 ( 0.000 0.110 0.834) 0.841 4.622 ( 0.000 -0.530 -0.864) 1.014 4.622 ( 0.000 -0.530 0.864) 1.014 4.696 ( 0.000 -0.198 -0.307) 0.365 4.696 ( 0.000 -0.198 0.307) 0.365 4.720 ( 0.000 -0.993 -0.545) 1.133 4.720 ( 0.000 -0.993 0.545) 1.133 ======================= Grid point 82 (29/36) ======================= q-point: ( 0.25 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.393 ( 4.122 1.043 -5.239) 6.747 0.393 ( 4.122 1.043 5.239) 6.747 0.445 ( 6.050 3.665 -2.322) 7.445 0.445 ( 6.050 3.665 2.322) 7.445 0.575 ( -0.859 1.666 -4.036) 4.450 0.575 ( -0.859 1.666 4.036) 4.450 0.599 ( -0.089 0.154 -1.388) 1.400 0.599 ( -0.089 0.154 1.388) 1.400 0.677 ( 1.777 -0.837 -1.319) 2.366 0.677 ( 1.777 -0.837 1.319) 2.366 0.730 ( 0.988 -0.865 -1.644) 2.104 0.730 ( 0.988 -0.865 1.644) 2.104 0.768 ( -0.031 3.148 -2.814) 4.223 0.768 ( -0.031 3.148 2.814) 4.223 0.801 ( -0.067 -0.901 -1.278) 1.565 0.801 ( -0.067 -0.901 1.278) 1.565 0.835 ( 0.094 -1.037 -1.707) 1.999 0.835 ( 0.094 -1.037 1.707) 1.999 0.900 ( 0.331 -2.828 -1.491) 3.214 0.900 ( 0.331 -2.828 1.491) 3.214 0.982 ( -3.959 0.165 -1.602) 4.274 0.982 ( -3.959 0.165 1.602) 4.274 0.998 ( -1.776 -1.066 -1.219) 2.404 0.998 ( -1.776 -1.066 1.219) 2.404 1.052 ( -0.640 -1.336 -0.995) 1.785 1.052 ( -0.640 -1.336 0.995) 1.785 1.113 ( -3.008 0.880 -2.167) 3.810 1.113 ( -3.008 0.880 2.167) 3.810 1.172 ( -0.331 0.333 -0.905) 1.020 1.172 ( -0.331 0.333 0.905) 1.020 1.217 ( -0.464 0.648 -1.479) 1.680 1.217 ( -0.464 0.648 1.479) 1.680 1.282 ( 3.382 1.340 -1.080) 3.795 1.282 ( 3.382 1.340 1.080) 3.795 1.320 ( 0.966 0.094 -1.649) 1.913 1.320 ( 0.966 0.094 1.649) 1.913 1.354 ( 1.987 -0.009 -0.830) 2.153 1.354 ( 1.987 -0.009 0.830) 2.153 1.403 ( -0.155 0.709 -0.646) 0.972 1.403 ( -0.155 0.709 0.646) 0.972 1.428 ( -0.688 0.807 -2.556) 2.767 1.428 ( -0.688 0.807 2.556) 2.767 1.573 ( -0.531 -1.555 -0.718) 1.793 1.573 ( -0.531 -1.555 0.718) 1.793 1.651 ( 0.310 -1.857 -0.056) 1.883 1.651 ( 0.310 -1.857 0.056) 1.883 1.697 ( 2.647 -1.712 -0.898) 3.278 1.697 ( 2.647 -1.712 0.898) 3.278 1.810 ( -4.601 1.002 -0.213) 4.713 1.810 ( -4.601 1.002 0.213) 4.713 1.903 ( -4.212 0.766 -0.592) 4.322 1.903 ( -4.212 0.766 0.592) 4.322 2.039 ( 0.975 -0.209 -2.253) 2.464 2.039 ( 0.975 -0.209 2.253) 2.464 2.098 ( -1.234 -0.017 -1.925) 2.287 2.098 ( -1.234 -0.017 1.925) 2.287 2.134 ( 1.106 -0.426 -2.901) 3.134 2.134 ( 1.106 -0.426 2.901) 3.134 2.180 ( -0.672 -1.685 -2.411) 3.018 2.180 ( -0.672 -1.685 2.411) 3.018 2.278 ( 3.375 1.821 -1.873) 4.268 2.278 ( 3.375 1.821 1.873) 4.268 2.323 ( 4.573 0.933 -0.699) 4.720 2.323 ( 4.573 0.933 0.699) 4.720 2.416 ( -1.835 1.275 -0.491) 2.288 2.416 ( -1.835 1.275 0.491) 2.288 2.510 ( -1.488 -0.427 -0.421) 1.604 2.510 ( -1.488 -0.427 0.421) 1.604 2.872 ( 1.272 -2.652 -0.376) 2.966 2.872 ( 1.272 -2.652 0.376) 2.966 2.926 ( -0.963 -2.434 -0.990) 2.799 2.926 ( -0.963 -2.434 0.990) 2.799 2.990 ( 1.392 -2.078 -1.312) 2.824 2.990 ( 1.392 -2.078 1.312) 2.824 3.034 ( 0.956 -0.078 -1.038) 1.413 3.034 ( 0.956 -0.078 1.038) 1.413 3.060 ( 0.103 -1.149 -1.280) 1.724 3.060 ( 0.103 -1.149 1.280) 1.724 3.091 ( 0.303 0.377 -1.028) 1.136 3.091 ( 0.303 0.377 1.028) 1.136 3.255 ( 0.884 1.945 -1.234) 2.467 3.255 ( 0.884 1.945 1.234) 2.467 3.276 ( 0.908 2.127 -0.812) 2.451 3.276 ( 0.908 2.127 0.812) 2.451 3.322 ( -0.318 2.043 -0.411) 2.108 3.322 ( -0.318 2.043 0.411) 2.108 3.337 ( -1.151 1.570 -0.564) 2.027 3.337 ( -1.151 1.570 0.564) 2.027 3.440 ( 1.121 2.199 -1.008) 2.667 3.440 ( 1.121 2.199 1.008) 2.667 3.495 ( -1.004 -3.194 -0.185) 3.353 3.495 ( -1.004 -3.194 0.185) 3.353 3.731 ( 0.019 1.677 -0.556) 1.767 3.731 ( 0.019 1.677 0.556) 1.767 3.742 ( -0.007 0.411 -0.600) 0.728 3.742 ( -0.007 0.411 0.600) 0.728 3.813 ( 0.737 2.905 -1.480) 3.343 3.813 ( 0.737 2.905 1.480) 3.343 3.850 ( -0.411 -2.321 -1.035) 2.574 3.850 ( -0.411 -2.321 1.035) 2.574 4.588 ( 0.220 0.114 -0.829) 0.865 4.588 ( 0.220 0.114 0.829) 0.865 4.611 ( -0.809 -0.087 -0.745) 1.103 4.611 ( -0.809 -0.087 0.745) 1.103 4.703 ( 0.554 -0.483 -0.104) 0.742 4.703 ( 0.554 -0.483 0.104) 0.742 4.718 ( -0.154 -0.946 -0.467) 1.066 4.718 ( -0.154 -0.946 0.467) 1.066 ======================= Grid point 84 (30/36) ======================= q-point: (-0.50 0.14 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( -2.686 0.921 -3.656) 4.629 0.481 ( 1.598 0.921 -3.585) 4.031 0.481 ( -1.598 0.921 3.585) 4.031 0.481 ( 2.686 0.921 3.656) 4.629 0.586 ( -1.823 2.014 -1.574) 3.139 0.586 ( 1.700 2.014 -1.559) 3.062 0.586 ( -1.700 2.014 1.559) 3.062 0.586 ( 1.823 2.014 1.574) 3.139 0.703 ( -1.633 -0.980 -1.294) 2.303 0.703 ( 1.409 -0.980 -1.265) 2.132 0.703 ( -1.409 -0.980 1.265) 2.132 0.703 ( 1.633 -0.980 1.294) 2.303 0.804 ( -1.258 -2.197 -0.670) 2.619 0.804 ( -0.108 -2.197 -0.524) 2.261 0.804 ( 0.108 -2.197 0.524) 2.261 0.804 ( 1.258 -2.197 0.670) 2.619 0.879 ( -3.528 0.069 -1.862) 3.990 0.879 ( -0.653 0.069 -1.460) 1.601 0.879 ( 0.653 0.069 1.460) 1.601 0.879 ( 3.528 0.069 1.862) 3.990 0.935 ( -3.428 0.138 -0.428) 3.458 0.935 ( -3.190 0.138 0.089) 3.194 0.935 ( 3.190 0.138 -0.089) 3.194 0.935 ( 3.428 0.138 0.428) 3.458 1.066 ( -1.682 0.386 -0.795) 1.899 1.066 ( 1.667 0.386 -0.791) 1.885 1.066 ( -1.667 0.386 0.791) 1.885 1.066 ( 1.682 0.386 0.795) 1.899 1.190 ( -1.468 0.325 -1.280) 1.975 1.190 ( 0.649 0.325 -1.202) 1.405 1.190 ( -0.649 0.325 1.202) 1.405 1.190 ( 1.468 0.325 1.280) 1.975 1.322 ( -0.370 0.058 -1.379) 1.429 1.322 ( 0.315 0.058 -1.377) 1.414 1.322 ( -0.315 0.058 1.377) 1.414 1.322 ( 0.370 0.058 1.379) 1.429 1.392 ( -0.572 -0.540 -1.369) 1.579 1.392 ( 0.257 -0.540 -1.358) 1.484 1.392 ( -0.257 -0.540 1.358) 1.484 1.392 ( 0.572 -0.540 1.369) 1.579 1.491 ( -6.103 0.999 -3.281) 7.000 1.491 ( 5.899 0.999 -3.240) 6.804 1.491 ( -5.899 0.999 3.240) 6.804 1.491 ( 6.103 0.999 3.281) 7.000 1.690 ( -3.324 0.227 -2.020) 3.896 1.690 ( 1.682 0.227 -1.779) 2.459 1.690 ( -1.682 0.227 1.779) 2.459 1.690 ( 3.324 0.227 2.020) 3.896 1.808 ( -4.538 -0.268 -1.310) 4.731 1.808 ( -3.756 -0.268 0.998) 3.896 1.808 ( 3.756 -0.268 -0.998) 3.896 1.808 ( 4.538 -0.268 1.310) 4.731 2.070 ( -1.462 -0.442 -2.492) 2.923 2.070 ( 1.393 -0.442 -2.488) 2.886 2.070 ( -1.393 -0.442 2.488) 2.886 2.070 ( 1.462 -0.442 2.492) 2.923 2.156 ( -1.157 -1.170 -2.361) 2.877 2.156 ( 1.143 -1.170 -2.360) 2.872 2.156 ( -1.143 -1.170 2.360) 2.872 2.156 ( 1.157 -1.170 2.361) 2.877 2.353 ( -2.939 0.933 -0.840) 3.196 2.353 ( -2.879 0.933 0.817) 3.135 2.353 ( 2.879 0.933 -0.817) 3.135 2.353 ( 2.939 0.933 0.840) 3.196 2.440 ( -4.239 0.444 -1.501) 4.519 2.440 ( -1.533 0.444 -0.719) 1.751 2.440 ( 1.533 0.444 0.719) 1.751 2.440 ( 4.239 0.444 1.501) 4.519 2.899 ( -1.369 -2.303 -0.999) 2.860 2.899 ( 1.258 -2.303 -0.983) 2.802 2.899 ( -1.258 -2.303 0.983) 2.802 2.899 ( 1.369 -2.303 0.999) 2.860 3.025 ( -1.490 -1.392 -1.308) 2.423 3.025 ( 1.472 -1.392 -1.306) 2.410 3.025 ( -1.472 -1.392 1.306) 2.410 3.025 ( 1.490 -1.392 1.308) 2.423 3.083 ( -1.162 -0.575 -0.722) 1.484 3.083 ( 0.531 -0.575 -0.634) 1.007 3.083 ( -0.531 -0.575 0.634) 1.007 3.083 ( 1.162 -0.575 0.722) 1.484 3.282 ( -0.850 1.169 -1.046) 1.785 3.282 ( 0.484 1.169 -1.020) 1.625 3.282 ( -0.484 1.169 1.020) 1.625 3.282 ( 0.850 1.169 1.046) 1.785 3.316 ( -0.093 2.876 -1.219) 3.125 3.316 ( 0.090 2.876 -1.219) 3.125 3.316 ( -0.090 2.876 1.219) 3.125 3.316 ( 0.093 2.876 1.219) 3.125 3.469 ( -1.454 -0.998 -0.548) 1.847 3.469 ( 0.291 -0.998 -0.273) 1.075 3.469 ( -0.291 -0.998 0.273) 1.075 3.469 ( 1.454 -0.998 0.548) 1.847 3.736 ( -0.386 1.149 -0.512) 1.315 3.736 ( 0.376 1.149 -0.511) 1.312 3.736 ( -0.376 1.149 0.511) 1.312 3.736 ( 0.386 1.149 0.512) 1.315 3.834 ( -1.072 0.044 -1.310) 1.693 3.834 ( 1.067 0.044 -1.310) 1.690 3.834 ( -1.067 0.044 1.310) 1.690 3.834 ( 1.072 0.044 1.310) 1.693 4.596 ( -0.411 0.167 -1.212) 1.290 4.596 ( 0.311 0.167 -1.208) 1.259 4.596 ( -0.311 0.167 1.208) 1.259 4.596 ( 0.411 0.167 1.212) 1.290 4.713 ( -0.272 -0.775 -0.411) 0.918 4.713 ( 0.127 -0.775 -0.403) 0.882 4.713 ( -0.127 -0.775 0.403) 0.882 4.713 ( 0.272 -0.775 0.411) 0.918 ======================= Grid point 90 (31/36) ======================= q-point: ( 0.00 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( 0.000 6.032 -5.604) 8.233 0.439 ( 0.000 6.032 5.604) 8.233 0.475 ( 0.000 6.395 -2.065) 6.720 0.475 ( 0.000 6.395 2.065) 6.720 0.582 ( 0.000 0.422 -2.849) 2.880 0.582 ( 0.000 0.422 2.849) 2.880 0.619 ( 0.000 2.221 -2.965) 3.705 0.619 ( 0.000 2.221 2.965) 3.705 0.625 ( 0.000 -0.569 -1.898) 1.982 0.625 ( 0.000 -0.569 1.898) 1.982 0.723 ( 0.000 -0.299 -1.811) 1.836 0.723 ( 0.000 -0.299 1.811) 1.836 0.793 ( 0.000 -2.494 -1.595) 2.960 0.793 ( 0.000 -2.494 1.595) 2.960 0.794 ( 0.000 -1.188 -0.376) 1.247 0.794 ( 0.000 -1.188 0.376) 1.247 0.850 ( 0.000 -1.120 -3.240) 3.429 0.850 ( 0.000 -1.120 3.240) 3.429 0.923 ( 0.000 7.552 -2.036) 7.821 0.923 ( 0.000 7.552 2.036) 7.821 0.984 ( 0.000 -0.978 -3.108) 3.258 0.984 ( 0.000 -0.978 3.108) 3.258 0.992 ( 0.000 -1.195 -1.520) 1.934 0.992 ( 0.000 -1.195 1.520) 1.934 1.040 ( 0.000 -2.066 -2.062) 2.919 1.040 ( 0.000 -2.066 2.062) 2.919 1.155 ( 0.000 0.008 -0.680) 0.680 1.155 ( 0.000 0.008 0.680) 0.680 1.175 ( 0.000 -1.142 -1.709) 2.056 1.175 ( 0.000 -1.142 1.709) 2.056 1.231 ( 0.000 -1.671 -1.755) 2.423 1.231 ( 0.000 -1.671 1.755) 2.423 1.279 ( 0.000 3.794 -2.031) 4.303 1.279 ( 0.000 3.794 2.031) 4.303 1.295 ( 0.000 0.384 -3.053) 3.077 1.295 ( 0.000 0.384 3.053) 3.077 1.344 ( 0.000 -0.138 -1.730) 1.736 1.344 ( 0.000 -0.138 1.730) 1.736 1.431 ( 0.000 0.753 -2.177) 2.304 1.431 ( 0.000 0.753 2.177) 2.304 1.460 ( 0.000 1.166 -2.564) 2.817 1.460 ( 0.000 1.166 2.564) 2.817 1.526 ( 0.000 -2.384 -1.249) 2.692 1.526 ( 0.000 -2.384 1.249) 2.692 1.585 ( 0.000 -2.090 -1.589) 2.626 1.585 ( 0.000 -2.090 1.589) 2.626 1.612 ( 0.000 -3.909 -1.253) 4.105 1.612 ( 0.000 -3.909 1.253) 4.105 1.888 ( 0.000 1.212 -2.664) 2.927 1.888 ( 0.000 1.212 2.664) 2.927 1.927 ( 0.000 -0.287 -1.382) 1.411 1.927 ( 0.000 -0.287 1.382) 1.411 2.044 ( 0.000 -2.189 -1.370) 2.583 2.044 ( 0.000 -2.189 1.370) 2.583 2.087 ( 0.000 -1.484 -2.997) 3.344 2.087 ( 0.000 -1.484 2.997) 3.344 2.138 ( 0.000 0.178 -2.436) 2.443 2.138 ( 0.000 0.178 2.436) 2.443 2.154 ( 0.000 -0.291 -3.413) 3.426 2.154 ( 0.000 -0.291 3.413) 3.426 2.289 ( 0.000 2.338 -1.382) 2.716 2.289 ( 0.000 2.338 1.382) 2.716 2.312 ( 0.000 2.993 -1.455) 3.327 2.312 ( 0.000 2.993 1.455) 3.327 2.470 ( 0.000 1.134 -0.796) 1.386 2.470 ( 0.000 1.134 0.796) 1.386 2.497 ( 0.000 -0.824 -2.828) 2.946 2.497 ( 0.000 -0.824 2.828) 2.946 2.810 ( 0.000 -1.256 -0.804) 1.491 2.810 ( 0.000 -1.256 0.804) 1.491 2.898 ( 0.000 -2.072 -0.382) 2.107 2.898 ( 0.000 -2.072 0.382) 2.107 2.922 ( 0.000 -2.637 -0.786) 2.751 2.922 ( 0.000 -2.637 0.786) 2.751 2.975 ( 0.000 -3.808 -0.466) 3.837 2.975 ( 0.000 -3.808 0.466) 3.837 3.066 ( 0.000 1.383 -1.845) 2.306 3.066 ( 0.000 1.383 1.845) 2.306 3.107 ( 0.000 0.742 -1.423) 1.605 3.107 ( 0.000 0.742 1.423) 1.605 3.297 ( 0.000 1.727 -1.316) 2.172 3.297 ( 0.000 1.727 1.316) 2.172 3.308 ( 0.000 3.243 -1.342) 3.510 3.308 ( 0.000 3.243 1.342) 3.510 3.362 ( 0.000 1.338 -0.922) 1.625 3.362 ( 0.000 1.338 0.922) 1.625 3.362 ( 0.000 0.861 -1.254) 1.522 3.362 ( 0.000 0.861 1.254) 1.522 3.450 ( 0.000 -1.707 -1.382) 2.196 3.450 ( 0.000 -1.707 1.382) 2.196 3.519 ( 0.000 4.004 -1.352) 4.226 3.519 ( 0.000 4.004 1.352) 4.226 3.739 ( 0.000 -0.660 -0.642) 0.920 3.739 ( 0.000 -0.660 0.642) 0.920 3.767 ( 0.000 1.438 -1.180) 1.860 3.767 ( 0.000 1.438 1.180) 1.860 3.782 ( 0.000 -2.348 -0.453) 2.391 3.782 ( 0.000 -2.348 0.453) 2.391 3.855 ( 0.000 0.208 -2.012) 2.022 3.855 ( 0.000 0.208 2.012) 2.022 4.567 ( 0.000 -1.228 -1.483) 1.925 4.567 ( 0.000 -1.228 1.483) 1.925 4.643 ( 0.000 2.128 -2.078) 2.974 4.643 ( 0.000 2.128 2.078) 2.974 4.656 ( 0.000 -3.055 -1.189) 3.278 4.656 ( 0.000 -3.055 1.189) 3.278 4.721 ( 0.000 0.272 -1.195) 1.225 4.721 ( 0.000 0.272 1.195) 1.225 ======================= Grid point 92 (32/36) ======================= q-point: ( 0.25 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.463 ( 2.644 5.669 -3.282) 7.064 0.463 ( 2.644 5.669 3.282) 7.064 0.530 ( 2.997 3.639 -1.473) 4.939 0.530 ( 2.997 3.639 1.473) 4.939 0.602 ( 1.902 1.464 -1.934) 3.083 0.602 ( 1.902 1.464 1.934) 3.083 0.626 ( 1.094 2.174 -2.930) 3.809 0.626 ( 1.094 2.174 2.930) 3.809 0.658 ( 2.404 0.149 -2.032) 3.151 0.658 ( 2.404 0.149 2.032) 3.151 0.703 ( -1.603 -0.420 -1.389) 2.162 0.703 ( -1.603 -0.420 1.389) 2.162 0.763 ( -1.612 -0.509 -0.831) 1.883 0.763 ( -1.612 -0.509 0.831) 1.883 0.806 ( 0.275 -0.968 -0.841) 1.312 0.806 ( 0.275 -0.968 0.841) 1.312 0.846 ( -0.563 -1.356 -1.595) 2.168 0.846 ( -0.563 -1.356 1.595) 2.168 0.910 ( -0.712 4.619 -1.298) 4.851 0.910 ( -0.712 4.619 1.298) 4.851 0.962 ( -2.365 -1.250 -2.362) 3.569 0.962 ( -2.365 -1.250 2.362) 3.569 0.978 ( -1.702 -1.483 -0.431) 2.298 0.978 ( -1.702 -1.483 0.431) 2.298 1.038 ( 0.773 0.523 -1.894) 2.112 1.038 ( 0.773 0.523 1.894) 2.112 1.126 ( -2.146 0.352 -1.730) 2.779 1.126 ( -2.146 0.352 1.730) 2.779 1.169 ( 0.096 -0.531 -0.758) 0.931 1.169 ( 0.096 -0.531 0.758) 0.931 1.228 ( -0.593 -0.543 -1.533) 1.731 1.228 ( -0.593 -0.543 1.533) 1.731 1.290 ( 1.172 -0.143 -0.809) 1.432 1.290 ( 1.172 -0.143 0.809) 1.432 1.322 ( 0.482 0.010 -0.407) 0.631 1.322 ( 0.482 0.010 0.407) 0.631 1.353 ( 1.250 -0.063 -1.143) 1.695 1.353 ( 1.250 -0.063 1.143) 1.695 1.408 ( -1.533 -0.199 -1.986) 2.517 1.408 ( -1.533 -0.199 1.986) 2.517 1.461 ( 0.670 2.006 -1.086) 2.377 1.461 ( 0.670 2.006 1.086) 2.377 1.533 ( -0.372 -2.428 -0.401) 2.489 1.533 ( -0.372 -2.428 0.401) 2.489 1.617 ( 2.689 -1.294 -0.472) 3.022 1.617 ( 2.689 -1.294 0.472) 3.022 1.649 ( 3.669 -2.739 -1.174) 4.727 1.649 ( 3.669 -2.739 1.174) 4.727 1.829 ( -3.509 0.959 -1.148) 3.814 1.829 ( -3.509 0.959 1.148) 3.814 1.912 ( -3.630 0.129 -0.570) 3.677 1.912 ( -3.630 0.129 0.570) 3.677 2.039 ( 0.671 -0.244 -2.306) 2.414 2.039 ( 0.671 -0.244 2.306) 2.414 2.090 ( -0.777 -0.634 -2.991) 3.155 2.090 ( -0.777 -0.634 2.991) 3.155 2.131 ( -0.064 0.112 -3.581) 3.584 2.131 ( -0.064 0.112 3.581) 3.584 2.154 ( -0.490 -0.947 -2.900) 3.090 2.154 ( -0.490 -0.947 2.900) 3.090 2.299 ( 2.333 0.702 -1.051) 2.653 2.299 ( 2.333 0.702 1.051) 2.653 2.354 ( 2.372 1.763 -1.527) 3.327 2.354 ( 2.372 1.763 1.527) 3.327 2.437 ( -1.462 0.545 -1.309) 2.036 2.437 ( -1.462 0.545 1.309) 2.036 2.504 ( -0.874 0.061 -1.491) 1.729 2.504 ( -0.874 0.061 1.491) 1.729 2.821 ( 0.921 -2.150 -0.262) 2.353 2.821 ( 0.921 -2.150 0.262) 2.353 2.872 ( -1.492 -2.796 -0.249) 3.178 2.872 ( -1.492 -2.796 0.249) 3.178 2.954 ( 2.106 -1.580 -0.202) 2.640 2.954 ( 2.106 -1.580 0.202) 2.640 2.998 ( 1.619 -2.996 -0.779) 3.493 2.998 ( 1.619 -2.996 0.779) 3.493 3.061 ( -0.232 1.154 -1.396) 1.826 3.061 ( -0.232 1.154 1.396) 1.826 3.102 ( -0.642 0.332 -1.005) 1.238 3.102 ( -0.642 0.332 1.005) 1.238 3.284 ( -0.213 1.547 -0.851) 1.778 3.284 ( -0.213 1.547 0.851) 1.778 3.318 ( -0.641 1.386 -0.625) 1.650 3.318 ( -0.641 1.386 0.625) 1.650 3.350 ( 0.672 1.647 -0.544) 1.861 3.350 ( 0.672 1.647 0.544) 1.861 3.379 ( 0.257 1.451 -0.189) 1.486 3.379 ( 0.257 1.451 0.189) 1.486 3.453 ( 0.588 -0.584 -1.074) 1.356 3.453 ( 0.588 -0.584 1.074) 1.356 3.506 ( -1.130 3.735 -1.257) 4.100 3.506 ( -1.130 3.735 1.257) 4.100 3.733 ( -0.240 -1.318 -0.586) 1.462 3.733 ( -0.240 -1.318 0.586) 1.462 3.751 ( -0.864 -0.096 -0.520) 1.014 3.751 ( -0.864 -0.096 0.520) 1.014 3.809 ( 1.664 -0.289 -0.904) 1.916 3.809 ( 1.664 -0.289 0.904) 1.916 3.852 ( -0.296 0.268 -1.809) 1.853 3.852 ( -0.296 0.268 1.809) 1.853 4.574 ( 0.632 -1.026 -1.474) 1.904 4.574 ( 0.632 -1.026 1.474) 1.904 4.619 ( -1.382 -0.080 -1.337) 1.925 4.619 ( -1.382 -0.080 1.337) 1.925 4.679 ( 1.261 -0.808 -1.011) 1.807 4.679 ( 1.261 -0.808 1.011) 1.807 4.716 ( -0.462 0.134 -1.193) 1.287 4.716 ( -0.462 0.134 1.193) 1.287 ======================= Grid point 94 (33/36) ======================= q-point: (-0.50 0.29 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( -1.697 3.397 -1.917) 4.254 0.529 ( -0.506 3.397 -1.839) 3.896 0.529 ( 0.506 3.397 1.839) 3.896 0.529 ( 1.697 3.397 1.917) 4.254 0.637 ( -1.256 2.065 -0.632) 2.498 0.637 ( 1.197 2.065 -0.619) 2.465 0.637 ( -1.197 2.065 0.619) 2.465 0.637 ( 1.256 2.065 0.632) 2.498 0.691 ( -0.917 0.819 -1.380) 1.848 0.691 ( 0.815 0.819 -1.373) 1.795 0.691 ( -0.815 0.819 1.373) 1.795 0.691 ( 0.917 0.819 1.380) 1.848 0.768 ( -2.252 -0.503 -1.490) 2.746 0.768 ( -0.743 -0.503 -1.311) 1.588 0.768 ( 0.743 -0.503 1.311) 1.588 0.768 ( 2.252 -0.503 1.490) 2.746 0.876 ( -3.554 -0.795 -1.618) 3.985 0.876 ( 2.323 -0.795 -1.347) 2.800 0.876 ( -2.323 -0.795 1.347) 2.800 0.876 ( 3.554 -0.795 1.618) 3.985 0.938 ( -1.673 0.511 -1.598) 2.369 0.938 ( 1.136 0.511 -1.544) 1.984 0.938 ( -1.136 0.511 1.544) 1.984 0.938 ( 1.673 0.511 1.598) 2.369 1.075 ( -2.274 0.521 -1.440) 2.741 1.075 ( 0.923 0.521 -1.262) 1.648 1.075 ( -0.923 0.521 1.262) 1.648 1.075 ( 2.274 0.521 1.440) 2.741 1.197 ( -1.970 -0.215 -1.152) 2.292 1.197 ( 0.816 -0.215 -0.985) 1.297 1.197 ( -0.816 -0.215 0.985) 1.297 1.197 ( 1.970 -0.215 1.152) 2.292 1.313 ( -0.783 -0.692 -1.995) 2.252 1.313 ( 0.682 -0.692 -1.991) 2.215 1.313 ( -0.682 -0.692 1.991) 2.215 1.313 ( 0.783 -0.692 1.995) 2.252 1.377 ( -0.910 -0.815 -2.815) 3.068 1.377 ( 0.652 -0.815 -2.807) 2.994 1.377 ( -0.652 -0.815 2.807) 2.994 1.377 ( 0.910 -0.815 2.815) 3.068 1.502 ( -2.406 -0.091 -1.407) 2.789 1.502 ( 1.858 -0.091 -1.312) 2.277 1.502 ( -1.858 -0.091 1.312) 2.277 1.502 ( 2.406 -0.091 1.407) 2.789 1.683 ( -1.972 -1.075 -0.878) 2.411 1.683 ( -1.148 -1.075 -0.697) 1.720 1.683 ( 1.148 -1.075 0.697) 1.720 1.683 ( 1.972 -1.075 0.878) 2.411 1.814 ( -3.367 1.034 -2.258) 4.184 1.814 ( 0.866 1.034 -1.981) 2.396 1.814 ( -0.866 1.034 1.981) 2.396 1.814 ( 3.367 1.034 2.258) 4.184 2.064 ( -1.341 -0.034 -2.793) 3.099 2.064 ( 1.273 -0.034 -2.790) 3.067 2.064 ( -1.273 -0.034 2.790) 3.067 2.064 ( 1.341 -0.034 2.793) 3.099 2.138 ( -0.613 -0.531 -3.312) 3.410 2.138 ( 0.588 -0.531 -3.312) 3.405 2.138 ( -0.588 -0.531 3.312) 3.405 2.138 ( 0.613 -0.531 3.312) 3.410 2.357 ( -2.180 -0.668 -0.215) 2.291 2.357 ( -2.086 -0.668 0.037) 2.191 2.357 ( 2.086 -0.668 -0.037) 2.191 2.357 ( 2.180 -0.668 0.215) 2.291 2.457 ( -2.938 1.204 -2.117) 3.817 2.457 ( 2.456 1.204 -2.048) 3.417 2.457 ( -2.456 1.204 2.048) 3.417 2.457 ( 2.938 1.204 2.117) 3.817 2.844 ( -0.890 -2.893 -0.617) 3.089 2.844 ( -0.318 -2.893 -0.551) 2.962 2.844 ( 0.318 -2.893 0.551) 2.962 2.844 ( 0.890 -2.893 0.617) 3.089 2.998 ( -1.462 -1.276 -0.603) 2.032 2.998 ( -0.553 -1.276 -0.400) 1.447 2.998 ( 0.553 -1.276 0.400) 1.447 2.998 ( 1.462 -1.276 0.603) 2.032 3.077 ( -1.526 -0.050 -0.453) 1.592 3.077 ( -0.701 -0.050 -0.031) 0.703 3.077 ( 0.701 -0.050 0.031) 0.703 3.077 ( 1.526 -0.050 0.453) 1.592 3.295 ( -0.593 0.737 -1.012) 1.386 3.295 ( -0.116 0.737 -0.993) 1.243 3.295 ( 0.116 0.737 0.993) 1.243 3.295 ( 0.593 0.737 1.012) 1.386 3.371 ( -0.476 1.523 -1.221) 2.009 3.371 ( 0.109 1.523 -1.211) 1.949 3.371 ( -0.109 1.523 1.211) 1.949 3.371 ( 0.476 1.523 1.221) 2.009 3.477 ( -1.483 2.143 -0.929) 2.766 3.477 ( 1.258 2.143 -0.891) 2.640 3.477 ( -1.258 2.143 0.891) 2.640 3.477 ( 1.483 2.143 0.929) 2.766 3.736 ( -0.499 -0.999 -0.206) 1.135 3.736 ( -0.001 -0.999 -0.122) 1.006 3.736 ( 0.001 -0.999 0.122) 1.006 3.736 ( 0.499 -0.999 0.206) 1.135 3.839 ( -1.006 0.283 -1.512) 1.838 3.839 ( 0.902 0.283 -1.505) 1.777 3.839 ( -0.902 0.283 1.505) 1.777 3.839 ( 1.006 0.283 1.512) 1.838 4.592 ( -1.144 -0.610 -1.434) 1.933 4.592 ( 1.128 -0.610 -1.433) 1.923 4.592 ( -1.128 -0.610 1.433) 1.923 4.592 ( 1.144 -0.610 1.434) 1.933 4.702 ( -0.933 -0.232 -1.156) 1.503 4.702 ( 0.933 -0.232 -1.156) 1.503 4.702 ( -0.933 -0.232 1.156) 1.503 4.702 ( 0.933 -0.232 1.156) 1.503 ======================= Grid point 100 (34/36) ======================= q-point: ( 0.00 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( 0.000 3.664 -3.040) 4.761 0.551 ( 0.000 3.664 3.040) 4.761 0.570 ( 0.000 3.291 -1.588) 3.654 0.570 ( 0.000 3.291 1.588) 3.654 0.587 ( 0.000 0.296 -2.944) 2.959 0.587 ( 0.000 0.296 2.944) 2.959 0.631 ( 0.000 -0.246 -0.697) 0.739 0.631 ( 0.000 -0.246 0.697) 0.739 0.686 ( 0.000 3.817 -1.148) 3.985 0.686 ( 0.000 3.817 1.148) 3.985 0.706 ( 0.000 0.250 -2.327) 2.341 0.706 ( 0.000 0.250 2.327) 2.341 0.763 ( 0.000 -0.782 -1.264) 1.486 0.763 ( 0.000 -0.782 1.264) 1.486 0.796 ( 0.000 -2.388 -2.967) 3.809 0.796 ( 0.000 -2.388 2.967) 3.809 0.838 ( 0.000 3.193 -0.999) 3.345 0.838 ( 0.000 3.193 0.999) 3.345 0.925 ( 0.000 -3.897 -1.209) 4.080 0.925 ( 0.000 -3.897 1.209) 4.080 0.972 ( 0.000 -0.618 -2.877) 2.943 0.972 ( 0.000 -0.618 2.877) 2.943 0.973 ( 0.000 -1.289 -2.585) 2.889 0.973 ( 0.000 -1.289 2.585) 2.889 1.094 ( 0.000 4.597 -1.725) 4.910 1.094 ( 0.000 4.597 1.725) 4.910 1.143 ( 0.000 -1.900 -0.829) 2.073 1.143 ( 0.000 -1.900 0.829) 2.073 1.154 ( 0.000 0.635 -2.147) 2.239 1.154 ( 0.000 0.635 2.147) 2.239 1.193 ( 0.000 -2.044 -5.091) 5.486 1.193 ( 0.000 -2.044 5.091) 5.486 1.294 ( 0.000 0.043 -2.993) 2.993 1.294 ( 0.000 0.043 2.993) 2.993 1.313 ( 0.000 -1.298 -2.449) 2.771 1.313 ( 0.000 -1.298 2.449) 2.771 1.375 ( 0.000 3.839 -0.265) 3.848 1.375 ( 0.000 3.839 0.265) 3.848 1.446 ( 0.000 -3.048 -1.314) 3.319 1.446 ( 0.000 -3.048 1.314) 3.319 1.449 ( 0.000 1.505 -2.095) 2.580 1.449 ( 0.000 1.505 2.095) 2.580 1.484 ( 0.000 -1.749 -1.455) 2.275 1.484 ( 0.000 -1.749 1.455) 2.275 1.563 ( 0.000 -0.191 -2.479) 2.486 1.563 ( 0.000 -0.191 2.479) 2.486 1.567 ( 0.000 -0.680 -1.987) 2.100 1.567 ( 0.000 -0.680 1.987) 2.100 1.913 ( 0.000 1.351 -2.064) 2.466 1.913 ( 0.000 1.351 2.064) 2.466 1.930 ( 0.000 -0.004 -1.043) 1.043 1.930 ( 0.000 -0.004 1.043) 1.043 2.009 ( 0.000 -0.439 -1.639) 1.697 2.009 ( 0.000 -0.439 1.639) 1.697 2.041 ( 0.000 -2.830 -2.476) 3.760 2.041 ( 0.000 -2.830 2.476) 3.760 2.140 ( 0.000 0.170 -2.873) 2.878 2.140 ( 0.000 0.170 2.873) 2.878 2.147 ( 0.000 -0.453 -3.363) 3.393 2.147 ( 0.000 -0.453 3.363) 3.393 2.337 ( 0.000 2.122 -0.317) 2.146 2.337 ( 0.000 2.122 0.317) 2.146 2.354 ( 0.000 0.721 -1.215) 1.413 2.354 ( 0.000 0.721 1.215) 1.413 2.482 ( 0.000 0.142 -1.445) 1.451 2.482 ( 0.000 0.142 1.445) 1.451 2.484 ( 0.000 -0.329 -2.514) 2.535 2.484 ( 0.000 -0.329 2.514) 2.535 2.812 ( 0.000 1.409 -1.193) 1.847 2.812 ( 0.000 1.409 1.193) 1.847 2.855 ( 0.000 -2.483 -0.963) 2.663 2.855 ( 0.000 -2.483 0.963) 2.663 2.890 ( 0.000 -0.492 -0.393) 0.630 2.890 ( 0.000 -0.492 0.393) 0.630 2.907 ( 0.000 -2.448 -0.746) 2.559 2.907 ( 0.000 -2.448 0.746) 2.559 3.094 ( 0.000 1.314 -0.962) 1.629 3.094 ( 0.000 1.314 0.962) 1.629 3.111 ( 0.000 -0.344 -1.059) 1.113 3.111 ( 0.000 -0.344 1.059) 1.113 3.325 ( 0.000 1.174 -0.429) 1.250 3.325 ( 0.000 1.174 0.429) 1.250 3.343 ( 0.000 -0.350 -0.331) 0.482 3.343 ( 0.000 -0.350 0.331) 0.482 3.383 ( 0.000 1.075 -1.286) 1.676 3.383 ( 0.000 1.075 1.286) 1.676 3.387 ( 0.000 1.206 -1.082) 1.620 3.387 ( 0.000 1.206 1.082) 1.620 3.453 ( 0.000 2.566 -1.337) 2.893 3.453 ( 0.000 2.566 1.337) 2.893 3.527 ( 0.000 -3.323 -1.393) 3.604 3.527 ( 0.000 -3.323 1.393) 3.604 3.747 ( 0.000 2.818 -0.380) 2.844 3.747 ( 0.000 2.818 0.380) 2.844 3.778 ( 0.000 0.761 -0.640) 0.994 3.778 ( 0.000 0.761 0.640) 0.994 3.782 ( 0.000 -0.011 -0.898) 0.898 3.782 ( 0.000 -0.011 0.898) 0.898 3.821 ( 0.000 -3.176 -0.951) 3.315 3.821 ( 0.000 -3.176 0.951) 3.315 4.561 ( 0.000 0.796 -0.577) 0.983 4.561 ( 0.000 0.796 0.577) 0.983 4.597 ( 0.000 -2.723 -0.602) 2.789 4.597 ( 0.000 -2.723 0.602) 2.789 4.686 ( 0.000 2.037 -2.078) 2.910 4.686 ( 0.000 2.037 2.078) 2.910 4.716 ( 0.000 -0.919 -1.682) 1.916 4.716 ( 0.000 -0.919 1.682) 1.916 ======================= Grid point 102 (35/36) ======================= q-point: ( 0.25 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( 0.816 3.088 -1.042) 3.360 0.557 ( 0.816 3.088 1.042) 3.360 0.587 ( 0.419 2.190 -2.354) 3.242 0.587 ( 0.419 2.190 2.354) 3.242 0.605 ( 1.566 -0.417 -1.200) 2.016 0.605 ( 1.566 -0.417 1.200) 2.016 0.648 ( 1.235 -1.177 -1.030) 1.993 0.648 ( 1.235 -1.177 1.030) 1.993 0.702 ( 0.982 2.222 -1.399) 2.803 0.702 ( 0.982 2.222 1.399) 2.803 0.717 ( 1.808 3.007 -1.579) 3.847 0.717 ( 1.808 3.007 1.579) 3.847 0.767 ( 0.292 0.341 -1.923) 1.975 0.767 ( 0.292 0.341 1.923) 1.975 0.808 ( 0.319 -2.057 -2.472) 3.232 0.808 ( 0.319 -2.057 2.472) 3.232 0.836 ( 0.255 3.374 -0.210) 3.391 0.836 ( 0.255 3.374 0.210) 3.391 0.905 ( -1.594 -2.672 -0.777) 3.207 0.905 ( -1.594 -2.672 0.777) 3.207 0.955 ( -0.629 -0.169 -1.916) 2.024 0.955 ( -0.629 -0.169 1.916) 2.024 0.977 ( -0.604 -0.301 -2.251) 2.350 0.977 ( -0.604 -0.301 2.251) 2.350 1.067 ( -1.406 2.359 -0.633) 2.819 1.067 ( -1.406 2.359 0.633) 2.819 1.119 ( -2.055 -1.066 -1.209) 2.612 1.119 ( -2.055 -1.066 1.209) 2.612 1.159 ( 0.405 -0.676 -1.987) 2.137 1.159 ( 0.405 -0.676 1.987) 2.137 1.202 ( -0.549 -1.262 -3.733) 3.979 1.202 ( -0.549 -1.262 3.733) 3.979 1.280 ( 0.478 -0.568 -1.058) 1.292 1.280 ( 0.478 -0.568 1.058) 1.292 1.314 ( 0.086 -0.742 -2.825) 2.922 1.314 ( 0.086 -0.742 2.825) 2.922 1.366 ( -0.639 1.580 -0.477) 1.770 1.366 ( -0.639 1.580 0.477) 1.770 1.411 ( -2.477 0.335 -1.476) 2.903 1.411 ( -2.477 0.335 1.476) 2.903 1.470 ( 1.361 -1.009 -0.653) 1.816 1.470 ( 1.361 -1.009 0.653) 1.816 1.496 ( 0.319 -0.952 -0.733) 1.243 1.496 ( 0.319 -0.952 0.733) 1.243 1.603 ( 3.138 -0.614 -0.734) 3.280 1.603 ( 3.138 -0.614 0.734) 3.280 1.614 ( 4.034 -0.359 -2.117) 4.570 1.614 ( 4.034 -0.359 2.117) 4.570 1.848 ( -3.148 0.800 -1.464) 3.563 1.848 ( -3.148 0.800 1.464) 3.563 1.909 ( -3.231 -0.313 -1.940) 3.782 1.909 ( -3.231 -0.313 1.940) 3.782 2.038 ( 1.953 0.724 -3.060) 3.701 2.038 ( 1.953 0.724 3.060) 3.701 2.069 ( 1.382 -1.664 -3.406) 4.035 2.069 ( 1.382 -1.664 3.406) 4.035 2.131 ( -0.430 -0.003 -1.397) 1.462 2.131 ( -0.430 -0.003 1.397) 1.462 2.144 ( -0.382 -0.164 -1.959) 2.002 2.144 ( -0.382 -0.164 1.959) 2.002 2.322 ( -0.257 1.554 -0.219) 1.590 2.322 ( -0.257 1.554 0.219) 1.590 2.364 ( -0.390 -0.834 -0.790) 1.213 2.364 ( -0.390 -0.834 0.790) 1.213 2.443 ( -0.211 0.346 -2.033) 2.073 2.443 ( -0.211 0.346 2.033) 2.073 2.510 ( -0.254 0.235 -1.796) 1.829 2.510 ( -0.254 0.235 1.796) 1.829 2.799 ( -0.569 -0.110 -0.739) 0.939 2.799 ( -0.569 -0.110 0.739) 0.939 2.827 ( -1.480 -1.644 -0.741) 2.333 2.827 ( -1.480 -1.644 0.741) 2.333 2.931 ( 2.831 -0.637 -0.657) 2.975 2.931 ( 2.831 -0.637 0.657) 2.975 2.950 ( 2.845 -1.491 -0.953) 3.351 2.950 ( 2.845 -1.491 0.953) 3.351 3.085 ( -0.789 1.124 -0.873) 1.628 3.085 ( -0.789 1.124 0.873) 1.628 3.101 ( -1.003 -0.442 -0.881) 1.406 3.101 ( -1.003 -0.442 0.881) 1.406 3.315 ( -0.481 1.319 -0.214) 1.420 3.315 ( -0.481 1.319 0.214) 1.420 3.339 ( -1.097 0.476 -0.393) 1.259 3.339 ( -1.097 0.476 0.393) 1.259 3.363 ( -0.067 0.308 -0.439) 0.540 3.363 ( -0.067 0.308 0.439) 0.540 3.388 ( -0.732 -0.471 -0.122) 0.879 3.388 ( -0.732 -0.471 0.122) 0.879 3.481 ( 2.323 2.900 -0.834) 3.808 3.481 ( 2.323 2.900 0.834) 3.808 3.537 ( 0.478 -1.254 -1.227) 1.819 3.537 ( 0.478 -1.254 1.227) 1.819 3.718 ( -1.363 0.960 -0.573) 1.763 3.718 ( -1.363 0.960 0.573) 1.763 3.748 ( -1.934 -0.620 -0.405) 2.071 3.748 ( -1.934 -0.620 0.405) 2.071 3.816 ( 1.729 0.438 -0.660) 1.901 3.816 ( 1.729 0.438 0.660) 1.901 3.836 ( 0.765 -1.301 -0.964) 1.791 3.836 ( 0.765 -1.301 0.964) 1.791 4.566 ( 0.483 0.467 -0.605) 0.904 4.566 ( 0.483 0.467 0.605) 0.904 4.592 ( -0.486 -1.918 -0.622) 2.075 4.592 ( -0.486 -1.918 0.622) 2.075 4.691 ( 0.454 1.314 -2.004) 2.439 4.691 ( 0.454 1.314 2.004) 2.439 4.712 ( -0.341 -0.665 -1.730) 1.885 4.712 ( -0.341 -0.665 1.730) 1.885 ======================= Grid point 104 (36/36) ======================= q-point: (-0.50 0.43 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 6.53e-05 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.578 ( -0.994 1.760 -1.705) 2.645 0.578 ( 0.979 1.760 -1.705) 2.639 0.578 ( -0.979 1.760 1.705) 2.639 0.578 ( 0.994 1.760 1.705) 2.645 0.640 ( -1.046 -1.228 -2.801) 3.233 0.640 ( 0.646 -1.228 -2.788) 3.114 0.640 ( -0.646 -1.228 2.788) 3.114 0.640 ( 1.046 -1.228 2.801) 3.233 0.739 ( -1.636 2.410 -2.364) 3.752 0.739 ( 1.594 2.410 -2.361) 3.732 0.739 ( -1.594 2.410 2.361) 3.732 0.739 ( 1.636 2.410 2.364) 3.752 0.784 ( -2.257 1.210 -1.782) 3.120 0.784 ( 1.331 1.210 -1.675) 2.458 0.784 ( -1.331 1.210 1.675) 2.458 0.784 ( 2.257 1.210 1.782) 3.120 0.866 ( -2.105 -0.040 -0.303) 2.127 0.866 ( -1.899 -0.040 0.019) 1.899 0.866 ( 1.899 -0.040 -0.019) 1.899 0.866 ( 2.105 -0.040 0.303) 2.127 0.956 ( -0.758 1.352 -2.264) 2.744 0.956 ( 0.667 1.352 -2.260) 2.717 0.956 ( -0.667 1.352 2.260) 2.717 0.956 ( 0.758 1.352 2.264) 2.744 1.071 ( -1.843 -1.135 -0.847) 2.324 1.071 ( 1.109 -1.135 -0.691) 1.731 1.071 ( -1.109 -1.135 0.691) 1.731 1.071 ( 1.843 -1.135 0.847) 2.324 1.175 ( -1.226 -1.215 -2.464) 3.009 1.175 ( 1.213 -1.215 -2.464) 3.003 1.175 ( -1.213 -1.215 2.464) 3.003 1.175 ( 1.226 -1.215 2.464) 3.009 1.308 ( -1.197 0.164 -1.695) 2.081 1.308 ( 1.186 0.164 -1.694) 2.074 1.308 ( -1.186 0.164 1.694) 2.074 1.308 ( 1.197 0.164 1.695) 2.081 1.367 ( -0.818 -0.207 -2.056) 2.222 1.367 ( 0.425 -0.207 -2.042) 2.096 1.367 ( -0.425 -0.207 2.042) 2.096 1.367 ( 0.818 -0.207 2.056) 2.222 1.492 ( -0.573 -0.569 -0.819) 1.150 1.492 ( 0.368 -0.569 -0.806) 1.053 1.492 ( -0.368 -0.569 0.806) 1.053 1.492 ( 0.573 -0.569 0.819) 1.150 1.660 ( -1.103 -0.839 -1.086) 1.760 1.660 ( 1.102 -0.839 -1.086) 1.760 1.660 ( -1.102 -0.839 1.086) 1.760 1.660 ( 1.103 -0.839 1.086) 1.760 1.834 ( -2.438 0.682 -2.534) 3.582 1.834 ( 1.875 0.682 -2.480) 3.183 1.834 ( -1.875 0.682 2.480) 3.183 1.834 ( 2.438 0.682 2.534) 3.582 2.069 ( -0.981 0.349 -4.129) 4.258 2.069 ( 0.976 0.349 -4.129) 4.257 2.069 ( -0.976 0.349 4.129) 4.257 2.069 ( 0.981 0.349 4.129) 4.258 2.134 ( -0.271 -0.020 -4.387) 4.395 2.134 ( 0.245 -0.020 -4.386) 4.393 2.134 ( -0.245 -0.020 4.386) 4.393 2.134 ( 0.271 -0.020 4.387) 4.395 2.337 ( -1.198 -0.895 -1.130) 1.874 2.337 ( 0.350 -0.895 -1.064) 1.433 2.337 ( -0.350 -0.895 1.064) 1.433 2.337 ( 1.198 -0.895 1.130) 1.874 2.477 ( -2.424 0.625 -2.111) 3.275 2.477 ( 2.424 0.625 -2.111) 3.275 2.477 ( -2.424 0.625 2.111) 3.275 2.477 ( 2.424 0.625 2.111) 3.275 2.802 ( -0.763 -1.164 -0.802) 1.606 2.802 ( 0.628 -1.164 -0.789) 1.540 2.802 ( -0.628 -1.164 0.789) 1.540 2.802 ( 0.763 -1.164 0.802) 1.606 2.979 ( -0.818 -0.576 -0.840) 1.306 2.979 ( 0.806 -0.576 -0.838) 1.298 2.979 ( -0.806 -0.576 0.838) 1.298 2.979 ( 0.818 -0.576 0.840) 1.306 3.078 ( -0.635 0.047 -0.351) 0.727 3.078 ( 0.493 0.047 -0.325) 0.592 3.078 ( -0.493 0.047 0.325) 0.592 3.078 ( 0.635 0.047 0.351) 0.727 3.316 ( -0.493 1.180 -1.117) 1.698 3.316 ( 0.317 1.180 -1.110) 1.651 3.316 ( -0.317 1.180 1.110) 1.651 3.316 ( 0.493 1.180 1.117) 1.698 3.372 ( -0.533 -0.740 -0.662) 1.127 3.372 ( 0.215 -0.740 -0.642) 1.003 3.372 ( -0.215 -0.740 0.642) 1.003 3.372 ( 0.533 -0.740 0.662) 1.127 3.527 ( -1.638 1.891 -0.918) 2.665 3.527 ( 1.638 1.891 -0.918) 2.665 3.527 ( -1.638 1.891 0.918) 2.665 3.527 ( 1.638 1.891 0.918) 2.665 3.714 ( -0.989 -0.863 -0.469) 1.393 3.714 ( 0.953 -0.863 -0.460) 1.365 3.714 ( -0.953 -0.863 0.460) 1.365 3.714 ( 0.989 -0.863 0.469) 1.393 3.840 ( -0.476 -0.084 -0.800) 0.935 3.840 ( 0.468 -0.084 -0.799) 0.930 3.840 ( -0.468 -0.084 0.799) 0.930 3.840 ( 0.476 -0.084 0.800) 0.935 4.579 ( -0.686 -0.511 -0.639) 1.068 4.579 ( 0.685 -0.511 -0.639) 1.067 4.579 ( -0.685 -0.511 0.639) 1.067 4.579 ( 0.686 -0.511 0.639) 1.068 4.702 ( -0.566 0.112 -1.857) 1.944 4.702 ( 0.566 0.112 -1.857) 1.944 4.702 ( -0.566 0.112 1.857) 1.944 4.702 ( 0.566 0.112 1.857) 1.944 =================== 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 3/12096 10.0 3.251 4.321 2.075 0.000 0.000 -0.000 3/12096 20.0 1.161 1.509 0.746 0.000 0.000 -0.000 3/12096 30.0 0.725 0.903 0.466 0.000 0.000 -0.000 3/12096 40.0 0.533 0.649 0.344 0.000 0.000 -0.000 3/12096 50.0 0.424 0.509 0.274 0.000 0.000 -0.000 3/12096 60.0 0.352 0.420 0.228 0.000 0.000 -0.000 3/12096 70.0 0.301 0.358 0.196 0.000 0.000 -0.000 3/12096 80.0 0.264 0.313 0.172 0.000 0.000 -0.000 3/12096 90.0 0.234 0.278 0.153 0.000 0.000 -0.000 3/12096 100.0 0.211 0.250 0.138 0.000 0.000 -0.000 3/12096 110.0 0.192 0.227 0.125 0.000 0.000 -0.000 3/12096 120.0 0.176 0.208 0.115 0.000 0.000 -0.000 3/12096 130.0 0.162 0.192 0.106 0.000 0.000 -0.000 3/12096 140.0 0.151 0.178 0.099 0.000 0.000 -0.000 3/12096 150.0 0.141 0.166 0.092 0.000 0.000 -0.000 3/12096 160.0 0.132 0.156 0.087 0.000 0.000 -0.000 3/12096 170.0 0.124 0.147 0.082 0.000 0.000 -0.000 3/12096 180.0 0.117 0.139 0.077 0.000 0.000 -0.000 3/12096 190.0 0.111 0.132 0.073 0.000 0.000 -0.000 3/12096 200.0 0.106 0.125 0.069 0.000 0.000 -0.000 3/12096 210.0 0.101 0.119 0.066 0.000 0.000 -0.000 3/12096 220.0 0.096 0.114 0.063 0.000 0.000 -0.000 3/12096 230.0 0.092 0.109 0.060 0.000 0.000 -0.000 3/12096 240.0 0.088 0.104 0.058 0.000 0.000 -0.000 3/12096 250.0 0.085 0.100 0.056 0.000 0.000 -0.000 3/12096 260.0 0.081 0.096 0.053 0.000 0.000 -0.000 3/12096 270.0 0.078 0.093 0.051 0.000 0.000 -0.000 3/12096 280.0 0.076 0.089 0.050 0.000 0.000 -0.000 3/12096 290.0 0.073 0.086 0.048 0.000 0.000 -0.000 3/12096 300.0 0.071 0.083 0.046 0.000 0.000 -0.000 3/12096 310.0 0.068 0.081 0.045 0.000 0.000 -0.000 3/12096 320.0 0.066 0.078 0.043 0.000 0.000 -0.000 3/12096 330.0 0.064 0.076 0.042 0.000 0.000 -0.000 3/12096 340.0 0.062 0.074 0.041 0.000 0.000 -0.000 3/12096 350.0 0.060 0.072 0.040 0.000 0.000 -0.000 3/12096 360.0 0.059 0.070 0.039 0.000 0.000 -0.000 3/12096 370.0 0.057 0.068 0.038 0.000 0.000 -0.000 3/12096 380.0 0.056 0.066 0.037 0.000 0.000 -0.000 3/12096 390.0 0.054 0.064 0.036 0.000 0.000 -0.000 3/12096 400.0 0.053 0.063 0.035 0.000 0.000 -0.000 3/12096 410.0 0.052 0.061 0.034 0.000 0.000 -0.000 3/12096 420.0 0.050 0.060 0.033 0.000 0.000 -0.000 3/12096 430.0 0.049 0.058 0.032 0.000 0.000 -0.000 3/12096 440.0 0.048 0.057 0.032 0.000 0.000 -0.000 3/12096 450.0 0.047 0.056 0.031 0.000 0.000 -0.000 3/12096 460.0 0.046 0.054 0.030 0.000 0.000 -0.000 3/12096 470.0 0.045 0.053 0.030 0.000 0.000 -0.000 3/12096 480.0 0.044 0.052 0.029 0.000 0.000 -0.000 3/12096 490.0 0.043 0.051 0.028 0.000 0.000 -0.000 3/12096 500.0 0.042 0.050 0.028 0.000 0.000 -0.000 3/12096 510.0 0.042 0.049 0.027 0.000 0.000 -0.000 3/12096 520.0 0.041 0.048 0.027 0.000 0.000 -0.000 3/12096 530.0 0.040 0.047 0.026 0.000 0.000 -0.000 3/12096 540.0 0.039 0.046 0.026 0.000 0.000 -0.000 3/12096 550.0 0.038 0.046 0.025 0.000 0.000 -0.000 3/12096 560.0 0.038 0.045 0.025 0.000 0.000 -0.000 3/12096 570.0 0.037 0.044 0.024 0.000 0.000 -0.000 3/12096 580.0 0.037 0.043 0.024 0.000 0.000 -0.000 3/12096 590.0 0.036 0.042 0.024 0.000 0.000 -0.000 3/12096 600.0 0.035 0.042 0.023 0.000 0.000 -0.000 3/12096 610.0 0.035 0.041 0.023 0.000 0.000 -0.000 3/12096 620.0 0.034 0.040 0.022 0.000 0.000 -0.000 3/12096 630.0 0.034 0.040 0.022 0.000 0.000 -0.000 3/12096 640.0 0.033 0.039 0.022 0.000 0.000 -0.000 3/12096 650.0 0.033 0.039 0.021 0.000 0.000 -0.000 3/12096 660.0 0.032 0.038 0.021 0.000 0.000 -0.000 3/12096 670.0 0.032 0.037 0.021 0.000 0.000 -0.000 3/12096 680.0 0.031 0.037 0.021 0.000 0.000 -0.000 3/12096 690.0 0.031 0.036 0.020 0.000 0.000 -0.000 3/12096 700.0 0.030 0.036 0.020 0.000 0.000 -0.000 3/12096 710.0 0.030 0.035 0.020 0.000 0.000 -0.000 3/12096 720.0 0.029 0.035 0.019 0.000 0.000 -0.000 3/12096 730.0 0.029 0.034 0.019 0.000 0.000 -0.000 3/12096 740.0 0.029 0.034 0.019 0.000 0.000 -0.000 3/12096 750.0 0.028 0.033 0.019 0.000 0.000 -0.000 3/12096 760.0 0.028 0.033 0.018 0.000 0.000 -0.000 3/12096 770.0 0.028 0.033 0.018 0.000 0.000 -0.000 3/12096 780.0 0.027 0.032 0.018 0.000 0.000 -0.000 3/12096 790.0 0.027 0.032 0.018 0.000 0.000 -0.000 3/12096 800.0 0.026 0.031 0.017 0.000 0.000 -0.000 3/12096 810.0 0.026 0.031 0.017 0.000 0.000 -0.000 3/12096 820.0 0.026 0.031 0.017 0.000 0.000 -0.000 3/12096 830.0 0.026 0.030 0.017 0.000 0.000 -0.000 3/12096 840.0 0.025 0.030 0.017 0.000 0.000 -0.000 3/12096 850.0 0.025 0.029 0.016 0.000 0.000 -0.000 3/12096 860.0 0.025 0.029 0.016 0.000 0.000 -0.000 3/12096 870.0 0.024 0.029 0.016 0.000 0.000 -0.000 3/12096 880.0 0.024 0.028 0.016 0.000 0.000 -0.000 3/12096 890.0 0.024 0.028 0.016 0.000 0.000 -0.000 3/12096 900.0 0.024 0.028 0.016 0.000 0.000 -0.000 3/12096 910.0 0.023 0.028 0.015 0.000 0.000 -0.000 3/12096 920.0 0.023 0.027 0.015 0.000 0.000 -0.000 3/12096 930.0 0.023 0.027 0.015 0.000 0.000 -0.000 3/12096 940.0 0.023 0.027 0.015 0.000 0.000 -0.000 3/12096 950.0 0.022 0.026 0.015 0.000 0.000 -0.000 3/12096 960.0 0.022 0.026 0.015 0.000 0.000 -0.000 3/12096 970.0 0.022 0.026 0.014 0.000 0.000 -0.000 3/12096 980.0 0.022 0.026 0.014 0.000 0.000 -0.000 3/12096 990.0 0.021 0.025 0.014 0.000 0.000 -0.000 3/12096 1000.0 0.021 0.025 0.014 0.000 0.000 -0.000 3/12096 Thermal conductivity related properties were written into "kappa-m474.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 07:58:44]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|