----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 04:37:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 23.378979189999995 0.000000000000000 0.000000000000000 b 0.000000000000000 4.328035209999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.869852399999997 Atomic positions (fractional): *1 Te 0.56892285826033 0.25000000000000 0.44114788146708 127.600 2 Te 0.43107714173967 0.75000000000000 0.55885211853292 127.600 3 Te 0.93107714173967 0.75000000000000 0.94114788146708 127.600 4 Te 0.06892285826033 0.25000000000000 0.05885211853292 127.600 *5 Te 0.54629039127880 0.25000000000000 0.77140298484682 127.600 6 Te 0.45370960872120 0.75000000000000 0.22859701515318 127.600 7 Te 0.95370960872120 0.75000000000000 0.27140298484682 127.600 8 Te 0.04629039127880 0.25000000000000 0.72859701515318 127.600 *9 Te 0.80357587502978 0.25000000000000 0.79495622310973 127.600 10 Te 0.19642412497022 0.75000000000000 0.20504377689027 127.600 11 Te 0.69642412497022 0.75000000000000 0.29495622310973 127.600 12 Te 0.30357587502978 0.25000000000000 0.70504377689027 127.600 *13 Te 0.82621453508564 0.25000000000000 0.45856078628008 127.600 14 Te 0.17378546491436 0.75000000000000 0.54143921371992 127.600 15 Te 0.67378546491436 0.75000000000000 0.95856078628008 127.600 16 Te 0.32621453508564 0.25000000000000 0.04143921371992 127.600 *17 Te 0.31263305756184 0.25000000000000 0.37411887197438 127.600 18 Te 0.68736694243816 0.75000000000000 0.62588112802562 127.600 19 Te 0.18736694243817 0.75000000000000 0.87411887197438 127.600 20 Te 0.81263305756184 0.25000000000000 0.12588112802562 127.600 *21 Cs 0.08804712125387 0.25000000000000 0.35449138126826 132.905 22 Cs 0.91195287874613 0.75000000000000 0.64550861873174 132.905 23 Cs 0.41195287874613 0.75000000000000 0.85449138126826 132.905 24 Cs 0.58804712125387 0.25000000000000 0.14550861873174 132.905 *25 Ho 0.69767117352989 0.25000000000000 0.45406711142279 164.930 26 Ho 0.30232882647011 0.75000000000000 0.54593288857721 164.930 27 Ho 0.80232882647011 0.75000000000000 0.95406711142279 164.930 28 Ho 0.19767117352989 0.25000000000000 0.04593288857721 164.930 *29 Ho 0.67460992916434 0.25000000000000 0.79829273453011 164.930 30 Ho 0.32539007083566 0.75000000000000 0.20170726546989 164.930 31 Ho 0.82539007083566 0.75000000000000 0.29829273453011 164.930 32 Ho 0.17460992916434 0.25000000000000 0.70170726546989 164.930 *33 Ho 0.44382754055072 0.25000000000000 0.39230599192889 164.930 34 Ho 0.55617245944928 0.75000000000000 0.60769400807111 164.930 35 Ho 0.05617245944928 0.75000000000000 0.89230599192889 164.930 36 Ho 0.94382754055072 0.25000000000000 0.10769400807111 164.930 -------------------------------- unit cell --------------------------------- Lattice vectors: a 23.378979189999995 0.000000000000000 0.000000000000000 b 0.000000000000000 4.328035209999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.869852399999997 Atomic positions (fractional): *1 Te 0.56892285826033 0.25000000000000 0.44114788146708 127.600 > 1 2 Te 0.43107714173967 0.75000000000000 0.55885211853292 127.600 > 2 3 Te 0.93107714173967 0.75000000000000 0.94114788146708 127.600 > 3 4 Te 0.06892285826033 0.25000000000000 0.05885211853292 127.600 > 4 *5 Te 0.54629039127880 0.25000000000000 0.77140298484682 127.600 > 5 6 Te 0.45370960872120 0.75000000000000 0.22859701515318 127.600 > 6 7 Te 0.95370960872120 0.75000000000000 0.27140298484682 127.600 > 7 8 Te 0.04629039127880 0.25000000000000 0.72859701515318 127.600 > 8 *9 Te 0.80357587502978 0.25000000000000 0.79495622310973 127.600 > 9 10 Te 0.19642412497022 0.75000000000000 0.20504377689027 127.600 > 10 11 Te 0.69642412497022 0.75000000000000 0.29495622310973 127.600 > 11 12 Te 0.30357587502978 0.25000000000000 0.70504377689027 127.600 > 12 *13 Te 0.82621453508564 0.25000000000000 0.45856078628008 127.600 > 13 14 Te 0.17378546491436 0.75000000000000 0.54143921371992 127.600 > 14 15 Te 0.67378546491436 0.75000000000000 0.95856078628008 127.600 > 15 16 Te 0.32621453508564 0.25000000000000 0.04143921371992 127.600 > 16 *17 Te 0.31263305756184 0.25000000000000 0.37411887197438 127.600 > 17 18 Te 0.68736694243816 0.75000000000000 0.62588112802562 127.600 > 18 19 Te 0.18736694243817 0.75000000000000 0.87411887197438 127.600 > 19 20 Te 0.81263305756184 0.25000000000000 0.12588112802562 127.600 > 20 *21 Cs 0.08804712125387 0.25000000000000 0.35449138126826 132.905 > 21 22 Cs 0.91195287874613 0.75000000000000 0.64550861873174 132.905 > 22 23 Cs 0.41195287874613 0.75000000000000 0.85449138126826 132.905 > 23 24 Cs 0.58804712125387 0.25000000000000 0.14550861873174 132.905 > 24 *25 Ho 0.69767117352989 0.25000000000000 0.45406711142279 164.930 > 25 26 Ho 0.30232882647011 0.75000000000000 0.54593288857721 164.930 > 26 27 Ho 0.80232882647011 0.75000000000000 0.95406711142279 164.930 > 27 28 Ho 0.19767117352989 0.25000000000000 0.04593288857721 164.930 > 28 *29 Ho 0.67460992916434 0.25000000000000 0.79829273453011 164.930 > 29 30 Ho 0.32539007083566 0.75000000000000 0.20170726546989 164.930 > 30 31 Ho 0.82539007083566 0.75000000000000 0.29829273453011 164.930 > 31 32 Ho 0.17460992916434 0.25000000000000 0.70170726546989 164.930 > 32 *33 Ho 0.44382754055072 0.25000000000000 0.39230599192889 164.930 > 33 34 Ho 0.55617245944928 0.75000000000000 0.60769400807111 164.930 > 34 35 Ho 0.05617245944928 0.75000000000000 0.89230599192889 164.930 > 35 36 Ho 0.94382754055072 0.25000000000000 0.10769400807111 164.930 > 36 -------------------------------- super cell -------------------------------- Lattice vectors: a 23.378979189999995 0.000000000000000 0.000000000000000 b 0.000000000000000 12.984105629999993 0.000000000000000 c 0.000000000000000 0.000000000000000 12.869852399999997 Atomic positions (fractional): *1 Te 0.56892285826033 0.08333333333333 0.44114788146708 127.600 > 1 2 Te 0.56892285826033 0.41666666666667 0.44114788146708 127.600 > 1 3 Te 0.56892285826033 0.75000000000000 0.44114788146708 127.600 > 1 4 Te 0.43107714173967 0.25000000000000 0.55885211853292 127.600 > 2 5 Te 0.43107714173967 0.58333333333333 0.55885211853292 127.600 > 2 6 Te 0.43107714173967 0.91666666666667 0.55885211853292 127.600 > 2 7 Te 0.93107714173967 0.25000000000000 0.94114788146708 127.600 > 3 8 Te 0.93107714173967 0.58333333333333 0.94114788146708 127.600 > 3 9 Te 0.93107714173967 0.91666666666667 0.94114788146708 127.600 > 3 10 Te 0.06892285826033 0.08333333333333 0.05885211853292 127.600 > 4 11 Te 0.06892285826033 0.41666666666667 0.05885211853292 127.600 > 4 12 Te 0.06892285826033 0.75000000000000 0.05885211853292 127.600 > 4 *13 Te 0.54629039127880 0.08333333333333 0.77140298484682 127.600 > 5 14 Te 0.54629039127880 0.41666666666667 0.77140298484682 127.600 > 5 15 Te 0.54629039127880 0.75000000000000 0.77140298484682 127.600 > 5 16 Te 0.45370960872120 0.25000000000000 0.22859701515318 127.600 > 6 17 Te 0.45370960872120 0.58333333333333 0.22859701515318 127.600 > 6 18 Te 0.45370960872120 0.91666666666667 0.22859701515318 127.600 > 6 19 Te 0.95370960872120 0.25000000000000 0.27140298484682 127.600 > 7 20 Te 0.95370960872120 0.58333333333333 0.27140298484682 127.600 > 7 21 Te 0.95370960872120 0.91666666666667 0.27140298484682 127.600 > 7 22 Te 0.04629039127880 0.08333333333333 0.72859701515318 127.600 > 8 23 Te 0.04629039127880 0.41666666666667 0.72859701515318 127.600 > 8 24 Te 0.04629039127880 0.75000000000000 0.72859701515318 127.600 > 8 *25 Te 0.80357587502978 0.08333333333333 0.79495622310973 127.600 > 9 26 Te 0.80357587502978 0.41666666666667 0.79495622310973 127.600 > 9 27 Te 0.80357587502978 0.75000000000000 0.79495622310973 127.600 > 9 28 Te 0.19642412497022 0.25000000000000 0.20504377689027 127.600 > 10 29 Te 0.19642412497022 0.58333333333333 0.20504377689027 127.600 > 10 30 Te 0.19642412497022 0.91666666666667 0.20504377689027 127.600 > 10 31 Te 0.69642412497022 0.25000000000000 0.29495622310973 127.600 > 11 32 Te 0.69642412497022 0.58333333333333 0.29495622310973 127.600 > 11 33 Te 0.69642412497022 0.91666666666667 0.29495622310973 127.600 > 11 34 Te 0.30357587502978 0.08333333333333 0.70504377689027 127.600 > 12 35 Te 0.30357587502978 0.41666666666667 0.70504377689027 127.600 > 12 36 Te 0.30357587502978 0.75000000000000 0.70504377689027 127.600 > 12 *37 Te 0.82621453508564 0.08333333333333 0.45856078628008 127.600 > 13 38 Te 0.82621453508564 0.41666666666667 0.45856078628008 127.600 > 13 39 Te 0.82621453508564 0.75000000000000 0.45856078628008 127.600 > 13 40 Te 0.17378546491436 0.25000000000000 0.54143921371992 127.600 > 14 41 Te 0.17378546491436 0.58333333333333 0.54143921371992 127.600 > 14 42 Te 0.17378546491436 0.91666666666667 0.54143921371992 127.600 > 14 43 Te 0.67378546491436 0.25000000000000 0.95856078628008 127.600 > 15 44 Te 0.67378546491436 0.58333333333333 0.95856078628008 127.600 > 15 45 Te 0.67378546491436 0.91666666666667 0.95856078628008 127.600 > 15 46 Te 0.32621453508564 0.08333333333333 0.04143921371992 127.600 > 16 47 Te 0.32621453508564 0.41666666666667 0.04143921371992 127.600 > 16 48 Te 0.32621453508564 0.75000000000000 0.04143921371992 127.600 > 16 *49 Te 0.31263305756184 0.08333333333333 0.37411887197438 127.600 > 17 50 Te 0.31263305756184 0.41666666666667 0.37411887197438 127.600 > 17 51 Te 0.31263305756184 0.75000000000000 0.37411887197438 127.600 > 17 52 Te 0.68736694243816 0.25000000000000 0.62588112802562 127.600 > 18 53 Te 0.68736694243816 0.58333333333333 0.62588112802562 127.600 > 18 54 Te 0.68736694243816 0.91666666666667 0.62588112802562 127.600 > 18 55 Te 0.18736694243817 0.25000000000000 0.87411887197438 127.600 > 19 56 Te 0.18736694243817 0.58333333333333 0.87411887197438 127.600 > 19 57 Te 0.18736694243817 0.91666666666667 0.87411887197438 127.600 > 19 58 Te 0.81263305756184 0.08333333333333 0.12588112802562 127.600 > 20 59 Te 0.81263305756184 0.41666666666667 0.12588112802562 127.600 > 20 60 Te 0.81263305756184 0.75000000000000 0.12588112802562 127.600 > 20 *61 Cs 0.08804712125387 0.08333333333333 0.35449138126826 132.905 > 21 62 Cs 0.08804712125387 0.41666666666667 0.35449138126826 132.905 > 21 63 Cs 0.08804712125387 0.75000000000000 0.35449138126826 132.905 > 21 64 Cs 0.91195287874613 0.25000000000000 0.64550861873174 132.905 > 22 65 Cs 0.91195287874613 0.58333333333333 0.64550861873174 132.905 > 22 66 Cs 0.91195287874613 0.91666666666667 0.64550861873174 132.905 > 22 67 Cs 0.41195287874613 0.25000000000000 0.85449138126826 132.905 > 23 68 Cs 0.41195287874613 0.58333333333333 0.85449138126826 132.905 > 23 69 Cs 0.41195287874613 0.91666666666667 0.85449138126826 132.905 > 23 70 Cs 0.58804712125387 0.08333333333333 0.14550861873174 132.905 > 24 71 Cs 0.58804712125387 0.41666666666667 0.14550861873174 132.905 > 24 72 Cs 0.58804712125387 0.75000000000000 0.14550861873174 132.905 > 24 *73 Ho 0.69767117352989 0.08333333333333 0.45406711142279 164.930 > 25 74 Ho 0.69767117352989 0.41666666666667 0.45406711142279 164.930 > 25 75 Ho 0.69767117352989 0.75000000000000 0.45406711142279 164.930 > 25 76 Ho 0.30232882647011 0.25000000000000 0.54593288857721 164.930 > 26 77 Ho 0.30232882647011 0.58333333333333 0.54593288857721 164.930 > 26 78 Ho 0.30232882647011 0.91666666666667 0.54593288857721 164.930 > 26 79 Ho 0.80232882647011 0.25000000000000 0.95406711142279 164.930 > 27 80 Ho 0.80232882647011 0.58333333333333 0.95406711142279 164.930 > 27 81 Ho 0.80232882647011 0.91666666666667 0.95406711142279 164.930 > 27 82 Ho 0.19767117352989 0.08333333333333 0.04593288857721 164.930 > 28 83 Ho 0.19767117352989 0.41666666666667 0.04593288857721 164.930 > 28 84 Ho 0.19767117352989 0.75000000000000 0.04593288857721 164.930 > 28 *85 Ho 0.67460992916434 0.08333333333333 0.79829273453011 164.930 > 29 86 Ho 0.67460992916434 0.41666666666667 0.79829273453011 164.930 > 29 87 Ho 0.67460992916434 0.75000000000000 0.79829273453011 164.930 > 29 88 Ho 0.32539007083566 0.25000000000000 0.20170726546989 164.930 > 30 89 Ho 0.32539007083566 0.58333333333333 0.20170726546989 164.930 > 30 90 Ho 0.32539007083566 0.91666666666667 0.20170726546989 164.930 > 30 91 Ho 0.82539007083566 0.25000000000000 0.29829273453011 164.930 > 31 92 Ho 0.82539007083566 0.58333333333333 0.29829273453011 164.930 > 31 93 Ho 0.82539007083566 0.91666666666667 0.29829273453011 164.930 > 31 94 Ho 0.17460992916434 0.08333333333333 0.70170726546989 164.930 > 32 95 Ho 0.17460992916434 0.41666666666667 0.70170726546989 164.930 > 32 96 Ho 0.17460992916434 0.75000000000000 0.70170726546989 164.930 > 32 *97 Ho 0.44382754055072 0.08333333333333 0.39230599192889 164.930 > 33 98 Ho 0.44382754055072 0.41666666666667 0.39230599192889 164.930 > 33 99 Ho 0.44382754055072 0.75000000000000 0.39230599192889 164.930 > 33 100 Ho 0.55617245944928 0.25000000000000 0.60769400807111 164.930 > 34 101 Ho 0.55617245944928 0.58333333333333 0.60769400807111 164.930 > 34 102 Ho 0.55617245944928 0.91666666666667 0.60769400807111 164.930 > 34 103 Ho 0.05617245944928 0.25000000000000 0.89230599192889 164.930 > 35 104 Ho 0.05617245944928 0.58333333333333 0.89230599192889 164.930 > 35 105 Ho 0.05617245944928 0.91666666666667 0.89230599192889 164.930 > 35 106 Ho 0.94382754055072 0.08333333333333 0.10769400807111 164.930 > 36 107 Ho 0.94382754055072 0.41666666666667 0.10769400807111 164.930 > 36 108 Ho 0.94382754055072 0.75000000000000 0.10769400807111 164.930 > 36 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.6090068 0.0000000 0.0000000 0.0000000 10.3284286 0.0000000 0.0000000 0.0000000 7.6093091 -------------------------- Born effective charges -------------------------- 1 Te -4.1960471 0.0000000 -0.5902468 0.0000000 -2.4274175 0.0000000 0.0689846 0.0000000 -1.6221650 2 Te -4.1960471 0.0000000 -0.5902468 0.0000000 -2.4274175 0.0000000 0.0689846 0.0000000 -1.6221650 3 Te -4.1960471 0.0000000 0.5902468 0.0000000 -2.4274175 0.0000000 -0.0689846 0.0000000 -1.6221650 4 Te -4.1960471 0.0000000 0.5902468 0.0000000 -2.4274175 0.0000000 -0.0689846 0.0000000 -1.6221650 5 Te -2.7873586 0.0000000 -0.6025405 0.0000000 -3.0648795 0.0000000 -0.2683344 0.0000000 -1.8886985 6 Te -2.7873586 0.0000000 -0.6025405 0.0000000 -3.0648795 0.0000000 -0.2683344 0.0000000 -1.8886985 7 Te -2.7873586 0.0000000 0.6025405 0.0000000 -3.0648795 0.0000000 0.2683344 0.0000000 -1.8886985 8 Te -2.7873586 0.0000000 0.6025405 0.0000000 -3.0648795 0.0000000 0.2683344 0.0000000 -1.8886985 9 Te -2.4107475 0.0000000 -0.6442353 0.0000000 -3.2032699 0.0000000 -0.6909712 0.0000000 -2.1787932 10 Te -2.4107475 0.0000000 -0.6442353 0.0000000 -3.2032699 0.0000000 -0.6909712 0.0000000 -2.1787932 11 Te -2.4107475 0.0000000 0.6442353 0.0000000 -3.2032699 0.0000000 0.6909712 0.0000000 -2.1787932 12 Te -2.4107475 0.0000000 0.6442353 0.0000000 -3.2032699 0.0000000 0.6909712 0.0000000 -2.1787932 13 Te -2.1586935 0.0000000 0.3583459 0.0000000 -3.1227351 0.0000000 0.4713488 0.0000000 -2.3995186 14 Te -2.1586935 0.0000000 0.3583459 0.0000000 -3.1227351 0.0000000 0.4713488 0.0000000 -2.3995186 15 Te -2.1586935 0.0000000 -0.3583459 0.0000000 -3.1227351 0.0000000 -0.4713488 0.0000000 -2.3995186 16 Te -2.1586935 0.0000000 -0.3583459 0.0000000 -3.1227351 0.0000000 -0.4713488 0.0000000 -2.3995186 17 Te -1.7398330 0.0000000 -0.2267845 0.0000000 -4.2425325 0.0000000 0.1564430 0.0000000 -2.7862171 18 Te -1.7398330 0.0000000 -0.2267845 0.0000000 -4.2425325 0.0000000 0.1564430 0.0000000 -2.7862171 19 Te -1.7398330 0.0000000 0.2267845 0.0000000 -4.2425325 0.0000000 -0.1564430 0.0000000 -2.7862171 20 Te -1.7398330 0.0000000 0.2267845 0.0000000 -4.2425325 0.0000000 -0.1564430 0.0000000 -2.7862171 21 Cs 1.7049967 0.0000000 0.3602051 0.0000000 1.2037425 0.0000000 0.4916779 0.0000000 1.8709337 22 Cs 1.7049967 0.0000000 0.3602051 0.0000000 1.2037425 0.0000000 0.4916779 0.0000000 1.8709337 23 Cs 1.7049967 0.0000000 -0.3602051 0.0000000 1.2037425 0.0000000 -0.4916779 0.0000000 1.8709337 24 Cs 1.7049967 0.0000000 -0.3602051 0.0000000 1.2037425 0.0000000 -0.4916779 0.0000000 1.8709337 25 Ho 4.0780786 0.0000000 -0.9896579 0.0000000 5.1207276 0.0000000 -1.4852747 0.0000000 3.2681214 26 Ho 4.0780786 0.0000000 -0.9896579 0.0000000 5.1207276 0.0000000 -1.4852747 0.0000000 3.2681214 27 Ho 4.0780786 0.0000000 0.9896579 0.0000000 5.1207276 0.0000000 1.4852747 0.0000000 3.2681214 28 Ho 4.0780786 0.0000000 0.9896579 0.0000000 5.1207276 0.0000000 1.4852747 0.0000000 3.2681214 29 Ho 3.4938472 0.0000000 1.4340434 0.0000000 4.9604200 0.0000000 1.6104209 0.0000000 3.4895850 30 Ho 3.4938472 0.0000000 1.4340434 0.0000000 4.9604200 0.0000000 1.6104209 0.0000000 3.4895850 31 Ho 3.4938472 0.0000000 -1.4340434 0.0000000 4.9604200 0.0000000 -1.6104209 0.0000000 3.4895850 32 Ho 3.4938472 0.0000000 -1.4340434 0.0000000 4.9604200 0.0000000 -1.6104209 0.0000000 3.4895850 33 Ho 4.0157573 0.0000000 1.3086083 0.0000000 4.7759446 0.0000000 0.5170287 0.0000000 2.2467523 34 Ho 4.0157573 0.0000000 1.3086083 0.0000000 4.7759446 0.0000000 0.5170287 0.0000000 2.2467523 35 Ho 4.0157573 0.0000000 -1.3086083 0.0000000 4.7759446 0.0000000 -0.5170287 0.0000000 2.2467523 36 Ho 4.0157573 0.0000000 -1.3086083 0.0000000 4.7759446 0.0000000 -0.5170287 0.0000000 2.2467523 ---------------------------------------------------------------------------- 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: 324/324 Permutation basis: 17766/17766 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2376 Number of blocks in projector: 2376 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: 648 Use submatrix version of eigh solver. (1) Block: 500 / 648 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 648 / 648 (1) 133 eigenvectors found. (1) Complementary block size: 33 (1) Compute compressed projector. (1) Use standard solver. (1) 15 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 360 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 360 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 360 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 324 Use standard eigh solver. Tree of FC basis block matrices: - (2376, 2331), data: False |-- (324, 324), data: True |-- (324, 324), data: True |-- (360, 351), data: True |-- (360, 351), data: True |-- (360, 351), data: True |-- (648, 630), data: False |-- (648, 15), data: (648, 33) @ (33, 15) |-- (148, 133), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True ----- Solver_atoms: 1 -- 108 / 108 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 560 - Time: 0.724 Solver_block: 200 / 560 - Time: 0.540 Solver_block: 300 / 560 - Time: 0.527 Solver_block: 400 / 560 - Time: 0.534 Solver_block: 500 / 560 - Time: 0.530 Solver_block: 560 / 560 - Time: 0.406 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 3.593 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (yy) 0.00000000 (yy) Permutation basis: 324/324 Permutation basis: 17766/17766 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 2376 Number of blocks in projector: 2376 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: 648 Use submatrix version of eigh solver. (1) Block: 500 / 648 (2) Block: 250 / 500 (2) 232 eigenvectors found. (2) Block: 500 / 500 (2) 232 eigenvectors found. (2) Complementary block size: 36 (2) Compute compressed projector. (2) Use standard solver. (2) 18 eigenvectors found. (1) 482 eigenvectors found. (1) Block: 648 / 648 (1) 133 eigenvectors found. (1) Complementary block size: 33 (1) Compute compressed projector. (1) Use standard solver. (1) 15 eigenvectors found. --- Eigsh_solver_block: 2 / 6 --- Block_size: 360 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 360 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 360 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 324 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 324 Use standard eigh solver. Tree of FC basis block matrices: - (2376, 2331), data: False |-- (324, 324), data: True |-- (324, 324), data: True |-- (360, 351), data: True |-- (360, 351), data: True |-- (360, 351), data: True |-- (648, 630), data: False |-- (648, 15), data: (648, 33) @ (33, 15) |-- (148, 133), data: True |-- (500, 482), data: False |-- (500, 18), data: (500, 36) @ (36, 18) |-- (250, 232), data: True |-- (250, 232), data: True Max drift after symmetrization by symfc projector: 0.00000000 (yy) 0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 04:37:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:37:50]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 23.378979189999995 0.000000000000000 0.000000000000000 b 0.000000000000000 4.328035209999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.869852399999997 Atomic positions (fractional): 1 Te 0.56892285826033 0.25000000000000 0.44114788146708 127.600 2 Te 0.43107714173967 0.75000000000000 0.55885211853292 127.600 3 Te 0.93107714173967 0.75000000000000 0.94114788146708 127.600 4 Te 0.06892285826033 0.25000000000000 0.05885211853292 127.600 5 Te 0.54629039127880 0.25000000000000 0.77140298484682 127.600 6 Te 0.45370960872120 0.75000000000000 0.22859701515318 127.600 7 Te 0.95370960872120 0.75000000000000 0.27140298484682 127.600 8 Te 0.04629039127880 0.25000000000000 0.72859701515318 127.600 9 Te 0.80357587502978 0.25000000000000 0.79495622310973 127.600 10 Te 0.19642412497022 0.75000000000000 0.20504377689027 127.600 11 Te 0.69642412497022 0.75000000000000 0.29495622310973 127.600 12 Te 0.30357587502978 0.25000000000000 0.70504377689027 127.600 13 Te 0.82621453508564 0.25000000000000 0.45856078628008 127.600 14 Te 0.17378546491436 0.75000000000000 0.54143921371992 127.600 15 Te 0.67378546491436 0.75000000000000 0.95856078628008 127.600 16 Te 0.32621453508564 0.25000000000000 0.04143921371992 127.600 17 Te 0.31263305756184 0.25000000000000 0.37411887197438 127.600 18 Te 0.68736694243816 0.75000000000000 0.62588112802562 127.600 19 Te 0.18736694243817 0.75000000000000 0.87411887197438 127.600 20 Te 0.81263305756184 0.25000000000000 0.12588112802562 127.600 21 Cs 0.08804712125387 0.25000000000000 0.35449138126826 132.905 22 Cs 0.91195287874613 0.75000000000000 0.64550861873174 132.905 23 Cs 0.41195287874613 0.75000000000000 0.85449138126826 132.905 24 Cs 0.58804712125387 0.25000000000000 0.14550861873174 132.905 25 Ho 0.69767117352989 0.25000000000000 0.45406711142279 164.930 26 Ho 0.30232882647011 0.75000000000000 0.54593288857721 164.930 27 Ho 0.80232882647011 0.75000000000000 0.95406711142279 164.930 28 Ho 0.19767117352989 0.25000000000000 0.04593288857721 164.930 29 Ho 0.67460992916434 0.25000000000000 0.79829273453011 164.930 30 Ho 0.32539007083566 0.75000000000000 0.20170726546989 164.930 31 Ho 0.82539007083566 0.75000000000000 0.29829273453011 164.930 32 Ho 0.17460992916434 0.25000000000000 0.70170726546989 164.930 33 Ho 0.44382754055072 0.25000000000000 0.39230599192889 164.930 34 Ho 0.55617245944928 0.75000000000000 0.60769400807111 164.930 35 Ho 0.05617245944928 0.75000000000000 0.89230599192889 164.930 36 Ho 0.94382754055072 0.25000000000000 0.10769400807111 164.930 -------------------------------- supercell --------------------------------- Lattice vectors: a 23.378979189999995 0.000000000000000 0.000000000000000 b 0.000000000000000 12.984105629999993 0.000000000000000 c 0.000000000000000 0.000000000000000 12.869852399999997 Atomic positions (fractional): 1 Te 0.56892285826033 0.08333333333333 0.44114788146708 127.600 > 1 2 Te 0.56892285826033 0.41666666666667 0.44114788146708 127.600 > 1 3 Te 0.56892285826033 0.75000000000000 0.44114788146708 127.600 > 1 4 Te 0.43107714173967 0.25000000000000 0.55885211853292 127.600 > 4 5 Te 0.43107714173967 0.58333333333333 0.55885211853292 127.600 > 4 6 Te 0.43107714173967 0.91666666666667 0.55885211853292 127.600 > 4 7 Te 0.93107714173967 0.25000000000000 0.94114788146708 127.600 > 7 8 Te 0.93107714173967 0.58333333333333 0.94114788146708 127.600 > 7 9 Te 0.93107714173967 0.91666666666667 0.94114788146708 127.600 > 7 10 Te 0.06892285826033 0.08333333333333 0.05885211853292 127.600 > 10 11 Te 0.06892285826033 0.41666666666667 0.05885211853292 127.600 > 10 12 Te 0.06892285826033 0.75000000000000 0.05885211853292 127.600 > 10 13 Te 0.54629039127880 0.08333333333333 0.77140298484682 127.600 > 13 14 Te 0.54629039127880 0.41666666666667 0.77140298484682 127.600 > 13 15 Te 0.54629039127880 0.75000000000000 0.77140298484682 127.600 > 13 16 Te 0.45370960872120 0.25000000000000 0.22859701515318 127.600 > 16 17 Te 0.45370960872120 0.58333333333333 0.22859701515318 127.600 > 16 18 Te 0.45370960872120 0.91666666666667 0.22859701515318 127.600 > 16 19 Te 0.95370960872120 0.25000000000000 0.27140298484682 127.600 > 19 20 Te 0.95370960872120 0.58333333333333 0.27140298484682 127.600 > 19 21 Te 0.95370960872120 0.91666666666667 0.27140298484682 127.600 > 19 22 Te 0.04629039127880 0.08333333333333 0.72859701515318 127.600 > 22 23 Te 0.04629039127880 0.41666666666667 0.72859701515318 127.600 > 22 24 Te 0.04629039127880 0.75000000000000 0.72859701515318 127.600 > 22 25 Te 0.80357587502978 0.08333333333333 0.79495622310973 127.600 > 25 26 Te 0.80357587502978 0.41666666666667 0.79495622310973 127.600 > 25 27 Te 0.80357587502978 0.75000000000000 0.79495622310973 127.600 > 25 28 Te 0.19642412497022 0.25000000000000 0.20504377689027 127.600 > 28 29 Te 0.19642412497022 0.58333333333333 0.20504377689027 127.600 > 28 30 Te 0.19642412497022 0.91666666666667 0.20504377689027 127.600 > 28 31 Te 0.69642412497022 0.25000000000000 0.29495622310973 127.600 > 31 32 Te 0.69642412497022 0.58333333333333 0.29495622310973 127.600 > 31 33 Te 0.69642412497022 0.91666666666667 0.29495622310973 127.600 > 31 34 Te 0.30357587502978 0.08333333333333 0.70504377689027 127.600 > 34 35 Te 0.30357587502978 0.41666666666667 0.70504377689027 127.600 > 34 36 Te 0.30357587502978 0.75000000000000 0.70504377689027 127.600 > 34 37 Te 0.82621453508564 0.08333333333333 0.45856078628008 127.600 > 37 38 Te 0.82621453508564 0.41666666666667 0.45856078628008 127.600 > 37 39 Te 0.82621453508564 0.75000000000000 0.45856078628008 127.600 > 37 40 Te 0.17378546491436 0.25000000000000 0.54143921371992 127.600 > 40 41 Te 0.17378546491436 0.58333333333333 0.54143921371992 127.600 > 40 42 Te 0.17378546491436 0.91666666666667 0.54143921371992 127.600 > 40 43 Te 0.67378546491436 0.25000000000000 0.95856078628008 127.600 > 43 44 Te 0.67378546491436 0.58333333333333 0.95856078628008 127.600 > 43 45 Te 0.67378546491436 0.91666666666667 0.95856078628008 127.600 > 43 46 Te 0.32621453508564 0.08333333333333 0.04143921371992 127.600 > 46 47 Te 0.32621453508564 0.41666666666667 0.04143921371992 127.600 > 46 48 Te 0.32621453508564 0.75000000000000 0.04143921371992 127.600 > 46 49 Te 0.31263305756184 0.08333333333333 0.37411887197438 127.600 > 49 50 Te 0.31263305756184 0.41666666666667 0.37411887197438 127.600 > 49 51 Te 0.31263305756184 0.75000000000000 0.37411887197438 127.600 > 49 52 Te 0.68736694243816 0.25000000000000 0.62588112802562 127.600 > 52 53 Te 0.68736694243816 0.58333333333333 0.62588112802562 127.600 > 52 54 Te 0.68736694243816 0.91666666666667 0.62588112802562 127.600 > 52 55 Te 0.18736694243817 0.25000000000000 0.87411887197438 127.600 > 55 56 Te 0.18736694243817 0.58333333333333 0.87411887197438 127.600 > 55 57 Te 0.18736694243817 0.91666666666667 0.87411887197438 127.600 > 55 58 Te 0.81263305756184 0.08333333333333 0.12588112802562 127.600 > 58 59 Te 0.81263305756184 0.41666666666667 0.12588112802562 127.600 > 58 60 Te 0.81263305756184 0.75000000000000 0.12588112802562 127.600 > 58 61 Cs 0.08804712125387 0.08333333333333 0.35449138126826 132.905 > 61 62 Cs 0.08804712125387 0.41666666666667 0.35449138126826 132.905 > 61 63 Cs 0.08804712125387 0.75000000000000 0.35449138126826 132.905 > 61 64 Cs 0.91195287874613 0.25000000000000 0.64550861873174 132.905 > 64 65 Cs 0.91195287874613 0.58333333333333 0.64550861873174 132.905 > 64 66 Cs 0.91195287874613 0.91666666666667 0.64550861873174 132.905 > 64 67 Cs 0.41195287874613 0.25000000000000 0.85449138126826 132.905 > 67 68 Cs 0.41195287874613 0.58333333333333 0.85449138126826 132.905 > 67 69 Cs 0.41195287874613 0.91666666666667 0.85449138126826 132.905 > 67 70 Cs 0.58804712125387 0.08333333333333 0.14550861873174 132.905 > 70 71 Cs 0.58804712125387 0.41666666666667 0.14550861873174 132.905 > 70 72 Cs 0.58804712125387 0.75000000000000 0.14550861873174 132.905 > 70 73 Ho 0.69767117352989 0.08333333333333 0.45406711142279 164.930 > 73 74 Ho 0.69767117352989 0.41666666666667 0.45406711142279 164.930 > 73 75 Ho 0.69767117352989 0.75000000000000 0.45406711142279 164.930 > 73 76 Ho 0.30232882647011 0.25000000000000 0.54593288857721 164.930 > 76 77 Ho 0.30232882647011 0.58333333333333 0.54593288857721 164.930 > 76 78 Ho 0.30232882647011 0.91666666666667 0.54593288857721 164.930 > 76 79 Ho 0.80232882647011 0.25000000000000 0.95406711142279 164.930 > 79 80 Ho 0.80232882647011 0.58333333333333 0.95406711142279 164.930 > 79 81 Ho 0.80232882647011 0.91666666666667 0.95406711142279 164.930 > 79 82 Ho 0.19767117352989 0.08333333333333 0.04593288857721 164.930 > 82 83 Ho 0.19767117352989 0.41666666666667 0.04593288857721 164.930 > 82 84 Ho 0.19767117352989 0.75000000000000 0.04593288857721 164.930 > 82 85 Ho 0.67460992916434 0.08333333333333 0.79829273453011 164.930 > 85 86 Ho 0.67460992916434 0.41666666666667 0.79829273453011 164.930 > 85 87 Ho 0.67460992916434 0.75000000000000 0.79829273453011 164.930 > 85 88 Ho 0.32539007083566 0.25000000000000 0.20170726546989 164.930 > 88 89 Ho 0.32539007083566 0.58333333333333 0.20170726546989 164.930 > 88 90 Ho 0.32539007083566 0.91666666666667 0.20170726546989 164.930 > 88 91 Ho 0.82539007083566 0.25000000000000 0.29829273453011 164.930 > 91 92 Ho 0.82539007083566 0.58333333333333 0.29829273453011 164.930 > 91 93 Ho 0.82539007083566 0.91666666666667 0.29829273453011 164.930 > 91 94 Ho 0.17460992916434 0.08333333333333 0.70170726546989 164.930 > 94 95 Ho 0.17460992916434 0.41666666666667 0.70170726546989 164.930 > 94 96 Ho 0.17460992916434 0.75000000000000 0.70170726546989 164.930 > 94 97 Ho 0.44382754055072 0.08333333333333 0.39230599192889 164.930 > 97 98 Ho 0.44382754055072 0.41666666666667 0.39230599192889 164.930 > 97 99 Ho 0.44382754055072 0.75000000000000 0.39230599192889 164.930 > 97 100 Ho 0.55617245944928 0.25000000000000 0.60769400807111 164.930 > 100 101 Ho 0.55617245944928 0.58333333333333 0.60769400807111 164.930 > 100 102 Ho 0.55617245944928 0.91666666666667 0.60769400807111 164.930 > 100 103 Ho 0.05617245944928 0.25000000000000 0.89230599192889 164.930 > 103 104 Ho 0.05617245944928 0.58333333333333 0.89230599192889 164.930 > 103 105 Ho 0.05617245944928 0.91666666666667 0.89230599192889 164.930 > 103 106 Ho 0.94382754055072 0.08333333333333 0.10769400807111 164.930 > 106 107 Ho 0.94382754055072 0.41666666666667 0.10769400807111 164.930 > 106 108 Ho 0.94382754055072 0.75000000000000 0.10769400807111 164.930 > 106 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 8.6090068 0.0000000 0.0000000 0.0000000 10.3284286 0.0000000 0.0000000 0.0000000 7.6093091 -------------------------- Born effective charges -------------------------- 1 Te -4.1960471 0.0000000 -0.5902468 0.0000000 -2.4274175 0.0000000 0.0689846 0.0000000 -1.6221650 2 Te -4.1960471 0.0000000 -0.5902468 0.0000000 -2.4274175 0.0000000 0.0689846 0.0000000 -1.6221650 3 Te -4.1960471 0.0000000 0.5902468 0.0000000 -2.4274175 0.0000000 -0.0689846 0.0000000 -1.6221650 4 Te -4.1960471 0.0000000 0.5902468 0.0000000 -2.4274175 0.0000000 -0.0689846 0.0000000 -1.6221650 5 Te -2.7873586 0.0000000 -0.6025405 0.0000000 -3.0648795 0.0000000 -0.2683344 0.0000000 -1.8886985 6 Te -2.7873586 0.0000000 -0.6025405 0.0000000 -3.0648795 0.0000000 -0.2683344 0.0000000 -1.8886985 7 Te -2.7873586 0.0000000 0.6025405 0.0000000 -3.0648795 0.0000000 0.2683344 0.0000000 -1.8886985 8 Te -2.7873586 0.0000000 0.6025405 0.0000000 -3.0648795 0.0000000 0.2683344 0.0000000 -1.8886985 9 Te -2.4107475 0.0000000 -0.6442353 0.0000000 -3.2032699 0.0000000 -0.6909712 0.0000000 -2.1787932 10 Te -2.4107475 0.0000000 -0.6442353 0.0000000 -3.2032699 0.0000000 -0.6909712 0.0000000 -2.1787932 11 Te -2.4107475 0.0000000 0.6442353 0.0000000 -3.2032699 0.0000000 0.6909712 0.0000000 -2.1787932 12 Te -2.4107475 0.0000000 0.6442353 0.0000000 -3.2032699 0.0000000 0.6909712 0.0000000 -2.1787932 13 Te -2.1586935 0.0000000 0.3583459 0.0000000 -3.1227351 0.0000000 0.4713488 0.0000000 -2.3995186 14 Te -2.1586935 0.0000000 0.3583459 0.0000000 -3.1227351 0.0000000 0.4713488 0.0000000 -2.3995186 15 Te -2.1586935 0.0000000 -0.3583459 0.0000000 -3.1227351 0.0000000 -0.4713488 0.0000000 -2.3995186 16 Te -2.1586935 0.0000000 -0.3583459 0.0000000 -3.1227351 0.0000000 -0.4713488 0.0000000 -2.3995186 17 Te -1.7398330 0.0000000 -0.2267845 0.0000000 -4.2425325 0.0000000 0.1564430 0.0000000 -2.7862171 18 Te -1.7398330 0.0000000 -0.2267845 0.0000000 -4.2425325 0.0000000 0.1564430 0.0000000 -2.7862171 19 Te -1.7398330 0.0000000 0.2267845 0.0000000 -4.2425325 0.0000000 -0.1564430 0.0000000 -2.7862171 20 Te -1.7398330 0.0000000 0.2267845 0.0000000 -4.2425325 0.0000000 -0.1564430 0.0000000 -2.7862171 21 Cs 1.7049967 0.0000000 0.3602051 0.0000000 1.2037425 0.0000000 0.4916779 0.0000000 1.8709337 22 Cs 1.7049967 0.0000000 0.3602051 0.0000000 1.2037425 0.0000000 0.4916779 0.0000000 1.8709337 23 Cs 1.7049967 0.0000000 -0.3602051 0.0000000 1.2037425 0.0000000 -0.4916779 0.0000000 1.8709337 24 Cs 1.7049967 0.0000000 -0.3602051 0.0000000 1.2037425 0.0000000 -0.4916779 0.0000000 1.8709337 25 Ho 4.0780786 0.0000000 -0.9896579 0.0000000 5.1207276 0.0000000 -1.4852747 0.0000000 3.2681214 26 Ho 4.0780786 0.0000000 -0.9896579 0.0000000 5.1207276 0.0000000 -1.4852747 0.0000000 3.2681214 27 Ho 4.0780786 0.0000000 0.9896579 0.0000000 5.1207276 0.0000000 1.4852747 0.0000000 3.2681214 28 Ho 4.0780786 0.0000000 0.9896579 0.0000000 5.1207276 0.0000000 1.4852747 0.0000000 3.2681214 29 Ho 3.4938472 0.0000000 1.4340434 0.0000000 4.9604200 0.0000000 1.6104209 0.0000000 3.4895850 30 Ho 3.4938472 0.0000000 1.4340434 0.0000000 4.9604200 0.0000000 1.6104209 0.0000000 3.4895850 31 Ho 3.4938472 0.0000000 -1.4340434 0.0000000 4.9604200 0.0000000 -1.6104209 0.0000000 3.4895850 32 Ho 3.4938472 0.0000000 -1.4340434 0.0000000 4.9604200 0.0000000 -1.6104209 0.0000000 3.4895850 33 Ho 4.0157573 0.0000000 1.3086083 0.0000000 4.7759446 0.0000000 0.5170287 0.0000000 2.2467523 34 Ho 4.0157573 0.0000000 1.3086083 0.0000000 4.7759446 0.0000000 0.5170287 0.0000000 2.2467523 35 Ho 4.0157573 0.0000000 -1.3086083 0.0000000 4.7759446 0.0000000 -0.5170287 0.0000000 2.2467523 36 Ho 4.0157573 0.0000000 -1.3086083 0.0000000 4.7759446 0.0000000 -0.5170287 0.0000000 2.2467523 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 61, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 85, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:38:20]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 04:38:20]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 23.378979189999995 0.000000000000000 0.000000000000000 b 0.000000000000000 4.328035209999998 0.000000000000000 c 0.000000000000000 0.000000000000000 12.869852399999997 Atomic positions (fractional): 1 Te 0.56892285826033 0.25000000000000 0.44114788146708 127.600 2 Te 0.43107714173967 0.75000000000000 0.55885211853292 127.600 3 Te 0.93107714173967 0.75000000000000 0.94114788146708 127.600 4 Te 0.06892285826033 0.25000000000000 0.05885211853292 127.600 5 Te 0.54629039127880 0.25000000000000 0.77140298484682 127.600 6 Te 0.45370960872120 0.75000000000000 0.22859701515318 127.600 7 Te 0.95370960872120 0.75000000000000 0.27140298484682 127.600 8 Te 0.04629039127880 0.25000000000000 0.72859701515318 127.600 9 Te 0.80357587502978 0.25000000000000 0.79495622310973 127.600 10 Te 0.19642412497022 0.75000000000000 0.20504377689027 127.600 11 Te 0.69642412497022 0.75000000000000 0.29495622310973 127.600 12 Te 0.30357587502978 0.25000000000000 0.70504377689027 127.600 13 Te 0.82621453508564 0.25000000000000 0.45856078628008 127.600 14 Te 0.17378546491436 0.75000000000000 0.54143921371992 127.600 15 Te 0.67378546491436 0.75000000000000 0.95856078628008 127.600 16 Te 0.32621453508564 0.25000000000000 0.04143921371992 127.600 17 Te 0.31263305756184 0.25000000000000 0.37411887197438 127.600 18 Te 0.68736694243816 0.75000000000000 0.62588112802562 127.600 19 Te 0.18736694243817 0.75000000000000 0.87411887197438 127.600 20 Te 0.81263305756184 0.25000000000000 0.12588112802562 127.600 21 Cs 0.08804712125387 0.25000000000000 0.35449138126826 132.905 22 Cs 0.91195287874613 0.75000000000000 0.64550861873174 132.905 23 Cs 0.41195287874613 0.75000000000000 0.85449138126826 132.905 24 Cs 0.58804712125387 0.25000000000000 0.14550861873174 132.905 25 Ho 0.69767117352989 0.25000000000000 0.45406711142279 164.930 26 Ho 0.30232882647011 0.75000000000000 0.54593288857721 164.930 27 Ho 0.80232882647011 0.75000000000000 0.95406711142279 164.930 28 Ho 0.19767117352989 0.25000000000000 0.04593288857721 164.930 29 Ho 0.67460992916434 0.25000000000000 0.79829273453011 164.930 30 Ho 0.32539007083566 0.75000000000000 0.20170726546989 164.930 31 Ho 0.82539007083566 0.75000000000000 0.29829273453011 164.930 32 Ho 0.17460992916434 0.25000000000000 0.70170726546989 164.930 33 Ho 0.44382754055072 0.25000000000000 0.39230599192889 164.930 34 Ho 0.55617245944928 0.75000000000000 0.60769400807111 164.930 35 Ho 0.05617245944928 0.75000000000000 0.89230599192889 164.930 36 Ho 0.94382754055072 0.25000000000000 0.10769400807111 164.930 -------------------------------- supercell --------------------------------- Lattice vectors: a 23.378979189999995 0.000000000000000 0.000000000000000 b 0.000000000000000 12.984105629999993 0.000000000000000 c 0.000000000000000 0.000000000000000 12.869852399999997 Atomic positions (fractional): 1 Te 0.56892285826033 0.08333333333333 0.44114788146708 127.600 > 1 2 Te 0.56892285826033 0.41666666666667 0.44114788146708 127.600 > 1 3 Te 0.56892285826033 0.75000000000000 0.44114788146708 127.600 > 1 4 Te 0.43107714173967 0.25000000000000 0.55885211853292 127.600 > 4 5 Te 0.43107714173967 0.58333333333333 0.55885211853292 127.600 > 4 6 Te 0.43107714173967 0.91666666666667 0.55885211853292 127.600 > 4 7 Te 0.93107714173967 0.25000000000000 0.94114788146708 127.600 > 7 8 Te 0.93107714173967 0.58333333333333 0.94114788146708 127.600 > 7 9 Te 0.93107714173967 0.91666666666667 0.94114788146708 127.600 > 7 10 Te 0.06892285826033 0.08333333333333 0.05885211853292 127.600 > 10 11 Te 0.06892285826033 0.41666666666667 0.05885211853292 127.600 > 10 12 Te 0.06892285826033 0.75000000000000 0.05885211853292 127.600 > 10 13 Te 0.54629039127880 0.08333333333333 0.77140298484682 127.600 > 13 14 Te 0.54629039127880 0.41666666666667 0.77140298484682 127.600 > 13 15 Te 0.54629039127880 0.75000000000000 0.77140298484682 127.600 > 13 16 Te 0.45370960872120 0.25000000000000 0.22859701515318 127.600 > 16 17 Te 0.45370960872120 0.58333333333333 0.22859701515318 127.600 > 16 18 Te 0.45370960872120 0.91666666666667 0.22859701515318 127.600 > 16 19 Te 0.95370960872120 0.25000000000000 0.27140298484682 127.600 > 19 20 Te 0.95370960872120 0.58333333333333 0.27140298484682 127.600 > 19 21 Te 0.95370960872120 0.91666666666667 0.27140298484682 127.600 > 19 22 Te 0.04629039127880 0.08333333333333 0.72859701515318 127.600 > 22 23 Te 0.04629039127880 0.41666666666667 0.72859701515318 127.600 > 22 24 Te 0.04629039127880 0.75000000000000 0.72859701515318 127.600 > 22 25 Te 0.80357587502978 0.08333333333333 0.79495622310973 127.600 > 25 26 Te 0.80357587502978 0.41666666666667 0.79495622310973 127.600 > 25 27 Te 0.80357587502978 0.75000000000000 0.79495622310973 127.600 > 25 28 Te 0.19642412497022 0.25000000000000 0.20504377689027 127.600 > 28 29 Te 0.19642412497022 0.58333333333333 0.20504377689027 127.600 > 28 30 Te 0.19642412497022 0.91666666666667 0.20504377689027 127.600 > 28 31 Te 0.69642412497022 0.25000000000000 0.29495622310973 127.600 > 31 32 Te 0.69642412497022 0.58333333333333 0.29495622310973 127.600 > 31 33 Te 0.69642412497022 0.91666666666667 0.29495622310973 127.600 > 31 34 Te 0.30357587502978 0.08333333333333 0.70504377689027 127.600 > 34 35 Te 0.30357587502978 0.41666666666667 0.70504377689027 127.600 > 34 36 Te 0.30357587502978 0.75000000000000 0.70504377689027 127.600 > 34 37 Te 0.82621453508564 0.08333333333333 0.45856078628008 127.600 > 37 38 Te 0.82621453508564 0.41666666666667 0.45856078628008 127.600 > 37 39 Te 0.82621453508564 0.75000000000000 0.45856078628008 127.600 > 37 40 Te 0.17378546491436 0.25000000000000 0.54143921371992 127.600 > 40 41 Te 0.17378546491436 0.58333333333333 0.54143921371992 127.600 > 40 42 Te 0.17378546491436 0.91666666666667 0.54143921371992 127.600 > 40 43 Te 0.67378546491436 0.25000000000000 0.95856078628008 127.600 > 43 44 Te 0.67378546491436 0.58333333333333 0.95856078628008 127.600 > 43 45 Te 0.67378546491436 0.91666666666667 0.95856078628008 127.600 > 43 46 Te 0.32621453508564 0.08333333333333 0.04143921371992 127.600 > 46 47 Te 0.32621453508564 0.41666666666667 0.04143921371992 127.600 > 46 48 Te 0.32621453508564 0.75000000000000 0.04143921371992 127.600 > 46 49 Te 0.31263305756184 0.08333333333333 0.37411887197438 127.600 > 49 50 Te 0.31263305756184 0.41666666666667 0.37411887197438 127.600 > 49 51 Te 0.31263305756184 0.75000000000000 0.37411887197438 127.600 > 49 52 Te 0.68736694243816 0.25000000000000 0.62588112802562 127.600 > 52 53 Te 0.68736694243816 0.58333333333333 0.62588112802562 127.600 > 52 54 Te 0.68736694243816 0.91666666666667 0.62588112802562 127.600 > 52 55 Te 0.18736694243817 0.25000000000000 0.87411887197438 127.600 > 55 56 Te 0.18736694243817 0.58333333333333 0.87411887197438 127.600 > 55 57 Te 0.18736694243817 0.91666666666667 0.87411887197438 127.600 > 55 58 Te 0.81263305756184 0.08333333333333 0.12588112802562 127.600 > 58 59 Te 0.81263305756184 0.41666666666667 0.12588112802562 127.600 > 58 60 Te 0.81263305756184 0.75000000000000 0.12588112802562 127.600 > 58 61 Cs 0.08804712125387 0.08333333333333 0.35449138126826 132.905 > 61 62 Cs 0.08804712125387 0.41666666666667 0.35449138126826 132.905 > 61 63 Cs 0.08804712125387 0.75000000000000 0.35449138126826 132.905 > 61 64 Cs 0.91195287874613 0.25000000000000 0.64550861873174 132.905 > 64 65 Cs 0.91195287874613 0.58333333333333 0.64550861873174 132.905 > 64 66 Cs 0.91195287874613 0.91666666666667 0.64550861873174 132.905 > 64 67 Cs 0.41195287874613 0.25000000000000 0.85449138126826 132.905 > 67 68 Cs 0.41195287874613 0.58333333333333 0.85449138126826 132.905 > 67 69 Cs 0.41195287874613 0.91666666666667 0.85449138126826 132.905 > 67 70 Cs 0.58804712125387 0.08333333333333 0.14550861873174 132.905 > 70 71 Cs 0.58804712125387 0.41666666666667 0.14550861873174 132.905 > 70 72 Cs 0.58804712125387 0.75000000000000 0.14550861873174 132.905 > 70 73 Ho 0.69767117352989 0.08333333333333 0.45406711142279 164.930 > 73 74 Ho 0.69767117352989 0.41666666666667 0.45406711142279 164.930 > 73 75 Ho 0.69767117352989 0.75000000000000 0.45406711142279 164.930 > 73 76 Ho 0.30232882647011 0.25000000000000 0.54593288857721 164.930 > 76 77 Ho 0.30232882647011 0.58333333333333 0.54593288857721 164.930 > 76 78 Ho 0.30232882647011 0.91666666666667 0.54593288857721 164.930 > 76 79 Ho 0.80232882647011 0.25000000000000 0.95406711142279 164.930 > 79 80 Ho 0.80232882647011 0.58333333333333 0.95406711142279 164.930 > 79 81 Ho 0.80232882647011 0.91666666666667 0.95406711142279 164.930 > 79 82 Ho 0.19767117352989 0.08333333333333 0.04593288857721 164.930 > 82 83 Ho 0.19767117352989 0.41666666666667 0.04593288857721 164.930 > 82 84 Ho 0.19767117352989 0.75000000000000 0.04593288857721 164.930 > 82 85 Ho 0.67460992916434 0.08333333333333 0.79829273453011 164.930 > 85 86 Ho 0.67460992916434 0.41666666666667 0.79829273453011 164.930 > 85 87 Ho 0.67460992916434 0.75000000000000 0.79829273453011 164.930 > 85 88 Ho 0.32539007083566 0.25000000000000 0.20170726546989 164.930 > 88 89 Ho 0.32539007083566 0.58333333333333 0.20170726546989 164.930 > 88 90 Ho 0.32539007083566 0.91666666666667 0.20170726546989 164.930 > 88 91 Ho 0.82539007083566 0.25000000000000 0.29829273453011 164.930 > 91 92 Ho 0.82539007083566 0.58333333333333 0.29829273453011 164.930 > 91 93 Ho 0.82539007083566 0.91666666666667 0.29829273453011 164.930 > 91 94 Ho 0.17460992916434 0.08333333333333 0.70170726546989 164.930 > 94 95 Ho 0.17460992916434 0.41666666666667 0.70170726546989 164.930 > 94 96 Ho 0.17460992916434 0.75000000000000 0.70170726546989 164.930 > 94 97 Ho 0.44382754055072 0.08333333333333 0.39230599192889 164.930 > 97 98 Ho 0.44382754055072 0.41666666666667 0.39230599192889 164.930 > 97 99 Ho 0.44382754055072 0.75000000000000 0.39230599192889 164.930 > 97 100 Ho 0.55617245944928 0.25000000000000 0.60769400807111 164.930 > 100 101 Ho 0.55617245944928 0.58333333333333 0.60769400807111 164.930 > 100 102 Ho 0.55617245944928 0.91666666666667 0.60769400807111 164.930 > 100 103 Ho 0.05617245944928 0.25000000000000 0.89230599192889 164.930 > 103 104 Ho 0.05617245944928 0.58333333333333 0.89230599192889 164.930 > 103 105 Ho 0.05617245944928 0.91666666666667 0.89230599192889 164.930 > 103 106 Ho 0.94382754055072 0.08333333333333 0.10769400807111 164.930 > 106 107 Ho 0.94382754055072 0.41666666666667 0.10769400807111 164.930 > 106 108 Ho 0.94382754055072 0.75000000000000 0.10769400807111 164.930 > 106 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 8.6090068 0.0000000 0.0000000 0.0000000 10.3284286 0.0000000 0.0000000 0.0000000 7.6093091 -------------------------- Born effective charges -------------------------- 1 Te -4.1960471 0.0000000 -0.5902468 0.0000000 -2.4274175 0.0000000 0.0689846 0.0000000 -1.6221650 2 Te -4.1960471 0.0000000 -0.5902468 0.0000000 -2.4274175 0.0000000 0.0689846 0.0000000 -1.6221650 3 Te -4.1960471 0.0000000 0.5902468 0.0000000 -2.4274175 0.0000000 -0.0689846 0.0000000 -1.6221650 4 Te -4.1960471 0.0000000 0.5902468 0.0000000 -2.4274175 0.0000000 -0.0689846 0.0000000 -1.6221650 5 Te -2.7873586 0.0000000 -0.6025405 0.0000000 -3.0648795 0.0000000 -0.2683344 0.0000000 -1.8886985 6 Te -2.7873586 0.0000000 -0.6025405 0.0000000 -3.0648795 0.0000000 -0.2683344 0.0000000 -1.8886985 7 Te -2.7873586 0.0000000 0.6025405 0.0000000 -3.0648795 0.0000000 0.2683344 0.0000000 -1.8886985 8 Te -2.7873586 0.0000000 0.6025405 0.0000000 -3.0648795 0.0000000 0.2683344 0.0000000 -1.8886985 9 Te -2.4107475 0.0000000 -0.6442353 0.0000000 -3.2032699 0.0000000 -0.6909712 0.0000000 -2.1787932 10 Te -2.4107475 0.0000000 -0.6442353 0.0000000 -3.2032699 0.0000000 -0.6909712 0.0000000 -2.1787932 11 Te -2.4107475 0.0000000 0.6442353 0.0000000 -3.2032699 0.0000000 0.6909712 0.0000000 -2.1787932 12 Te -2.4107475 0.0000000 0.6442353 0.0000000 -3.2032699 0.0000000 0.6909712 0.0000000 -2.1787932 13 Te -2.1586935 0.0000000 0.3583459 0.0000000 -3.1227351 0.0000000 0.4713488 0.0000000 -2.3995186 14 Te -2.1586935 0.0000000 0.3583459 0.0000000 -3.1227351 0.0000000 0.4713488 0.0000000 -2.3995186 15 Te -2.1586935 0.0000000 -0.3583459 0.0000000 -3.1227351 0.0000000 -0.4713488 0.0000000 -2.3995186 16 Te -2.1586935 0.0000000 -0.3583459 0.0000000 -3.1227351 0.0000000 -0.4713488 0.0000000 -2.3995186 17 Te -1.7398330 0.0000000 -0.2267845 0.0000000 -4.2425325 0.0000000 0.1564430 0.0000000 -2.7862171 18 Te -1.7398330 0.0000000 -0.2267845 0.0000000 -4.2425325 0.0000000 0.1564430 0.0000000 -2.7862171 19 Te -1.7398330 0.0000000 0.2267845 0.0000000 -4.2425325 0.0000000 -0.1564430 0.0000000 -2.7862171 20 Te -1.7398330 0.0000000 0.2267845 0.0000000 -4.2425325 0.0000000 -0.1564430 0.0000000 -2.7862171 21 Cs 1.7049967 0.0000000 0.3602051 0.0000000 1.2037425 0.0000000 0.4916779 0.0000000 1.8709337 22 Cs 1.7049967 0.0000000 0.3602051 0.0000000 1.2037425 0.0000000 0.4916779 0.0000000 1.8709337 23 Cs 1.7049967 0.0000000 -0.3602051 0.0000000 1.2037425 0.0000000 -0.4916779 0.0000000 1.8709337 24 Cs 1.7049967 0.0000000 -0.3602051 0.0000000 1.2037425 0.0000000 -0.4916779 0.0000000 1.8709337 25 Ho 4.0780786 0.0000000 -0.9896579 0.0000000 5.1207276 0.0000000 -1.4852747 0.0000000 3.2681214 26 Ho 4.0780786 0.0000000 -0.9896579 0.0000000 5.1207276 0.0000000 -1.4852747 0.0000000 3.2681214 27 Ho 4.0780786 0.0000000 0.9896579 0.0000000 5.1207276 0.0000000 1.4852747 0.0000000 3.2681214 28 Ho 4.0780786 0.0000000 0.9896579 0.0000000 5.1207276 0.0000000 1.4852747 0.0000000 3.2681214 29 Ho 3.4938472 0.0000000 1.4340434 0.0000000 4.9604200 0.0000000 1.6104209 0.0000000 3.4895850 30 Ho 3.4938472 0.0000000 1.4340434 0.0000000 4.9604200 0.0000000 1.6104209 0.0000000 3.4895850 31 Ho 3.4938472 0.0000000 -1.4340434 0.0000000 4.9604200 0.0000000 -1.6104209 0.0000000 3.4895850 32 Ho 3.4938472 0.0000000 -1.4340434 0.0000000 4.9604200 0.0000000 -1.6104209 0.0000000 3.4895850 33 Ho 4.0157573 0.0000000 1.3086083 0.0000000 4.7759446 0.0000000 0.5170287 0.0000000 2.2467523 34 Ho 4.0157573 0.0000000 1.3086083 0.0000000 4.7759446 0.0000000 0.5170287 0.0000000 2.2467523 35 Ho 4.0157573 0.0000000 -1.3086083 0.0000000 4.7759446 0.0000000 -0.5170287 0.0000000 2.2467523 36 Ho 4.0157573 0.0000000 -1.3086083 0.0000000 4.7759446 0.0000000 -0.5170287 0.0000000 2.2467523 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (xxx) -0.00000000 (xxx) -0.00000000 (xxx) Max drift of fc2: 0.00000000 (yy) 0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 2 12 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: 0.38, Number of G-points: 307, Lambda: 0.12 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/42) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.524 ( 0.000 0.000 0.000) 0.000 0.549 ( 0.000 0.000 0.000) 0.000 0.682 ( 0.000 0.000 0.000) 0.000 0.727 ( 0.000 0.000 0.000) 0.000 0.833 ( 0.000 0.000 0.000) 0.000 0.886 ( 0.000 0.000 0.000) 0.000 0.999 ( 0.000 0.000 0.000) 0.000 1.032 ( 0.000 0.000 0.000) 0.000 1.087 ( 0.000 0.000 0.000) 0.000 1.099 ( 0.000 0.000 0.000) 0.000 1.106 ( 0.000 0.000 0.000) 0.000 1.147 ( 0.000 0.000 0.000) 0.000 1.153 ( 0.000 0.000 0.000) 0.000 1.176 ( 0.000 0.000 0.000) 0.000 1.196 ( 0.000 0.000 0.000) 0.000 1.274 ( 0.000 0.000 0.000) 0.000 1.282 ( 0.000 0.000 0.000) 0.000 1.294 ( 0.000 0.000 0.000) 0.000 1.334 ( 0.000 0.000 0.000) 0.000 1.348 ( 0.000 0.000 0.000) 0.000 1.367 ( 0.000 0.000 0.000) 0.000 1.371 ( 0.000 0.000 0.000) 0.000 1.396 ( 0.000 0.000 0.000) 0.000 1.404 ( 0.000 0.000 0.000) 0.000 1.405 ( 0.000 0.000 0.000) 0.000 1.467 ( 0.000 0.000 0.000) 0.000 1.502 ( 0.000 0.000 0.000) 0.000 1.508 ( 0.000 0.000 0.000) 0.000 1.554 ( 0.000 0.000 0.000) 0.000 1.621 ( 0.000 0.000 0.000) 0.000 1.672 ( 0.000 0.000 0.000) 0.000 1.716 ( 0.000 0.000 0.000) 0.000 1.764 ( 0.000 0.000 0.000) 0.000 1.766 ( 0.000 0.000 0.000) 0.000 1.848 ( 0.000 0.000 0.000) 0.000 1.896 ( 0.000 0.000 0.000) 0.000 1.984 ( 0.000 0.000 0.000) 0.000 2.017 ( 0.000 0.000 0.000) 0.000 2.066 ( 0.000 0.000 0.000) 0.000 2.103 ( 0.000 0.000 0.000) 0.000 2.123 ( 0.000 0.000 0.000) 0.000 2.341 ( 0.000 0.000 0.000) 0.000 2.374 ( 0.000 0.000 0.000) 0.000 2.497 ( 0.000 0.000 0.000) 0.000 2.539 ( 0.000 0.000 0.000) 0.000 2.638 ( 0.000 0.000 0.000) 0.000 2.641 ( 0.000 0.000 0.000) 0.000 2.651 ( 0.000 0.000 0.000) 0.000 2.657 ( 0.000 0.000 0.000) 0.000 2.937 ( 0.000 0.000 0.000) 0.000 2.971 ( 0.000 0.000 0.000) 0.000 3.026 ( 0.000 0.000 0.000) 0.000 3.034 ( 0.000 0.000 0.000) 0.000 3.038 ( 0.000 0.000 0.000) 0.000 3.048 ( 0.000 0.000 0.000) 0.000 3.054 ( 0.000 0.000 0.000) 0.000 3.056 ( 0.000 0.000 0.000) 0.000 3.095 ( 0.000 0.000 0.000) 0.000 3.095 ( 0.000 0.000 0.000) 0.000 3.142 ( 0.000 0.000 0.000) 0.000 3.143 ( 0.000 0.000 0.000) 0.000 3.145 ( 0.000 0.000 0.000) 0.000 3.177 ( 0.000 0.000 0.000) 0.000 3.207 ( 0.000 0.000 0.000) 0.000 3.233 ( 0.000 0.000 0.000) 0.000 3.240 ( 0.000 0.000 0.000) 0.000 3.280 ( 0.000 0.000 0.000) 0.000 3.303 ( 0.000 0.000 0.000) 0.000 3.356 ( 0.000 0.000 0.000) 0.000 3.356 ( 0.000 0.000 0.000) 0.000 3.360 ( 0.000 0.000 0.000) 0.000 3.361 ( 0.000 0.000 0.000) 0.000 3.367 ( 0.000 0.000 0.000) 0.000 3.369 ( 0.000 0.000 0.000) 0.000 3.411 ( 0.000 0.000 0.000) 0.000 3.413 ( 0.000 0.000 0.000) 0.000 3.415 ( 0.000 0.000 0.000) 0.000 3.415 ( 0.000 0.000 0.000) 0.000 3.419 ( 0.000 0.000 0.000) 0.000 3.446 ( 0.000 0.000 0.000) 0.000 3.490 ( 0.000 0.000 0.000) 0.000 3.628 ( 0.000 0.000 0.000) 0.000 3.633 ( 0.000 0.000 0.000) 0.000 3.709 ( 0.000 0.000 0.000) 0.000 3.710 ( 0.000 0.000 0.000) 0.000 3.742 ( 0.000 0.000 0.000) 0.000 3.776 ( 0.000 0.000 0.000) 0.000 3.843 ( 0.000 0.000 0.000) 0.000 3.991 ( 0.000 0.000 0.000) 0.000 4.019 ( 0.000 0.000 0.000) 0.000 4.082 ( 0.000 0.000 0.000) 0.000 4.202 ( 0.000 0.000 0.000) 0.000 4.266 ( 0.000 0.000 0.000) 0.000 4.299 ( 0.000 0.000 0.000) 0.000 4.316 ( 0.000 0.000 0.000) 0.000 4.416 ( 0.000 0.000 0.000) 0.000 4.417 ( 0.000 0.000 0.000) 0.000 4.438 ( 0.000 0.000 0.000) 0.000 4.563 ( 0.000 0.000 0.000) 0.000 4.589 ( 0.000 0.000 0.000) 0.000 4.602 ( 0.000 0.000 0.000) 0.000 4.621 ( 0.000 0.000 0.000) 0.000 4.791 ( 0.000 0.000 0.000) 0.000 4.808 ( 0.000 0.000 0.000) 0.000 4.876 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.324 ( -13.508 0.000 0.000) 13.508 0.324 ( 13.508 0.000 0.000) 13.508 0.329 ( -14.344 0.000 0.000) 14.344 0.329 ( 14.344 0.000 0.000) 14.344 0.626 ( -26.498 0.000 0.000) 26.498 0.626 ( 26.498 0.000 0.000) 26.498 0.763 ( -4.565 0.000 0.000) 4.565 0.763 ( 4.565 0.000 0.000) 4.565 0.888 ( -9.008 0.000 0.000) 9.008 0.888 ( 9.008 0.000 0.000) 9.008 0.994 ( -2.779 0.000 0.000) 2.779 0.994 ( 2.779 0.000 0.000) 2.779 1.102 ( -0.256 0.000 0.000) 0.256 1.102 ( 0.256 0.000 0.000) 0.256 1.140 ( -1.450 0.000 0.000) 1.450 1.140 ( 1.450 0.000 0.000) 1.450 1.212 ( -3.069 0.000 0.000) 3.069 1.212 ( 3.069 0.000 0.000) 3.069 1.278 ( -2.241 0.000 0.000) 2.241 1.278 ( 2.241 0.000 0.000) 2.241 1.333 ( -1.425 0.000 0.000) 1.425 1.333 ( 1.425 0.000 0.000) 1.425 1.339 ( -4.156 0.000 0.000) 4.156 1.339 ( 4.156 0.000 0.000) 4.156 1.370 ( -0.005 0.000 0.000) 0.005 1.370 ( 0.005 0.000 0.000) 0.005 1.479 ( -2.887 0.000 0.000) 2.887 1.479 ( 2.887 0.000 0.000) 2.887 1.537 ( -1.516 0.000 0.000) 1.516 1.537 ( 1.516 0.000 0.000) 1.516 1.549 ( -7.050 0.000 0.000) 7.050 1.549 ( 7.050 0.000 0.000) 7.050 1.594 ( -8.314 0.000 0.000) 8.314 1.594 ( 8.314 0.000 0.000) 8.314 1.765 ( -0.105 0.000 0.000) 0.105 1.765 ( 0.105 0.000 0.000) 0.105 1.776 ( -5.281 0.000 0.000) 5.281 1.776 ( 5.281 0.000 0.000) 5.281 1.930 ( -4.224 0.000 0.000) 4.224 1.930 ( 4.224 0.000 0.000) 4.224 2.031 ( -1.906 0.000 0.000) 1.906 2.031 ( 1.906 0.000 0.000) 1.906 2.161 ( -2.237 0.000 0.000) 2.237 2.161 ( 2.237 0.000 0.000) 2.237 2.348 ( -1.248 0.000 0.000) 1.248 2.348 ( 1.248 0.000 0.000) 1.248 2.521 ( -1.482 0.000 0.000) 1.482 2.521 ( 1.482 0.000 0.000) 1.482 2.639 ( -0.082 0.000 0.000) 0.082 2.639 ( 0.082 0.000 0.000) 0.082 2.655 ( -0.232 0.000 0.000) 0.232 2.655 ( 0.232 0.000 0.000) 0.232 2.949 ( -1.182 0.000 0.000) 1.182 2.949 ( 1.182 0.000 0.000) 1.182 3.029 ( -0.303 0.000 0.000) 0.303 3.029 ( 0.303 0.000 0.000) 0.303 3.057 ( -0.054 0.000 0.000) 0.054 3.057 ( 0.054 0.000 0.000) 0.054 3.094 ( -0.005 0.000 0.000) 0.005 3.094 ( 0.005 0.000 0.000) 0.005 3.095 ( -4.156 0.000 0.000) 4.156 3.095 ( 4.156 0.000 0.000) 4.156 3.131 ( -2.130 0.000 0.000) 2.130 3.131 ( 2.130 0.000 0.000) 2.130 3.144 ( -0.097 0.000 0.000) 0.097 3.144 ( 0.097 0.000 0.000) 0.097 3.245 ( -0.152 0.000 0.000) 0.152 3.245 ( 0.152 0.000 0.000) 0.152 3.299 ( -0.618 0.000 0.000) 0.618 3.299 ( 0.618 0.000 0.000) 0.618 3.348 ( -0.220 0.000 0.000) 0.220 3.348 ( 0.220 0.000 0.000) 0.220 3.356 ( -0.000 0.000 0.000) 0.000 3.356 ( 0.000 0.000 0.000) 0.000 3.361 ( -0.040 0.000 0.000) 0.040 3.361 ( 0.040 0.000 0.000) 0.040 3.403 ( -2.161 0.000 0.000) 2.161 3.403 ( 2.161 0.000 0.000) 2.161 3.412 ( -0.086 0.000 0.000) 0.086 3.412 ( 0.086 0.000 0.000) 0.086 3.415 ( -0.014 0.000 0.000) 0.014 3.415 ( 0.014 0.000 0.000) 0.014 3.492 ( -0.147 0.000 0.000) 0.147 3.492 ( 0.147 0.000 0.000) 0.147 3.655 ( -0.934 0.000 0.000) 0.934 3.655 ( 0.934 0.000 0.000) 0.934 3.735 ( -4.042 0.000 0.000) 4.042 3.735 ( 4.042 0.000 0.000) 4.042 3.750 ( -2.115 0.000 0.000) 2.115 3.750 ( 2.115 0.000 0.000) 2.115 4.002 ( -1.147 0.000 0.000) 1.147 4.002 ( 1.147 0.000 0.000) 1.147 4.116 ( -3.053 0.000 0.000) 3.053 4.116 ( 3.053 0.000 0.000) 3.053 4.280 ( -1.259 0.000 0.000) 1.259 4.280 ( 1.259 0.000 0.000) 1.259 4.338 ( -1.410 0.000 0.000) 1.410 4.338 ( 1.410 0.000 0.000) 1.410 4.445 ( -0.664 0.000 0.000) 0.664 4.445 ( 0.664 0.000 0.000) 0.664 4.524 ( -6.497 0.000 0.000) 6.497 4.524 ( 6.497 0.000 0.000) 6.497 4.601 ( -1.001 0.000 0.000) 1.001 4.601 ( 1.001 0.000 0.000) 1.001 4.637 ( -5.563 0.000 0.000) 5.563 4.637 ( 5.563 0.000 0.000) 5.563 5.048 ( -7.050 0.000 0.000) 7.050 5.048 ( 7.050 0.000 0.000) 7.050 ======================= Grid point 3 (3/42) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.299 ( 0.000 15.566 0.000) 15.566 0.326 ( 0.000 17.047 0.000) 17.047 0.508 ( 0.000 25.573 0.000) 25.573 0.609 ( 0.000 8.704 0.000) 8.704 0.634 ( 0.000 7.251 0.000) 7.251 0.708 ( 0.000 3.054 0.000) 3.054 0.750 ( 0.000 2.777 0.000) 2.777 0.891 ( 0.000 5.993 0.000) 5.993 0.901 ( 0.000 1.755 0.000) 1.755 1.009 ( 0.000 1.325 0.000) 1.325 1.052 ( 0.000 0.598 0.000) 0.598 1.143 ( 0.000 4.639 0.000) 4.639 1.145 ( 0.000 -0.134 0.000) 0.134 1.155 ( 0.000 4.308 0.000) 4.308 1.161 ( 0.000 5.106 0.000) 5.106 1.209 ( 0.000 3.725 0.000) 3.725 1.237 ( 0.000 -0.355 0.000) 0.355 1.238 ( 0.000 5.472 0.000) 5.472 1.257 ( 0.000 5.008 0.000) 5.008 1.268 ( 0.000 -0.603 0.000) 0.603 1.316 ( 0.000 2.075 0.000) 2.075 1.328 ( 0.000 1.652 0.000) 1.652 1.341 ( 0.000 1.598 0.000) 1.598 1.373 ( 0.000 -0.037 0.000) 0.037 1.389 ( 0.000 -0.141 0.000) 0.141 1.392 ( 0.000 1.362 0.000) 1.362 1.418 ( 0.000 2.156 0.000) 2.156 1.460 ( 0.000 5.273 0.000) 5.273 1.471 ( 0.000 1.260 0.000) 1.260 1.502 ( 0.000 -0.882 0.000) 0.882 1.539 ( 0.000 1.389 0.000) 1.389 1.573 ( 0.000 -3.186 0.000) 3.186 1.638 ( 0.000 8.459 0.000) 8.459 1.735 ( 0.000 -1.616 0.000) 1.616 1.735 ( 0.000 2.860 0.000) 2.860 1.765 ( 0.000 7.086 0.000) 7.086 1.838 ( 0.000 5.055 0.000) 5.055 1.907 ( 0.000 4.484 0.000) 4.484 1.911 ( 0.000 1.184 0.000) 1.184 1.973 ( 0.000 -1.375 0.000) 1.375 1.996 ( 0.000 -1.707 0.000) 1.707 2.057 ( 0.000 0.320 0.000) 0.320 2.092 ( 0.000 0.226 0.000) 0.226 2.126 ( 0.000 0.455 0.000) 0.455 2.340 ( 0.000 0.006 0.000) 0.006 2.361 ( 0.000 -0.986 0.000) 0.986 2.478 ( 0.000 -1.890 0.000) 1.890 2.505 ( 0.000 -2.550 0.000) 2.550 2.659 ( 0.000 2.018 0.000) 2.018 2.671 ( 0.000 2.731 0.000) 2.731 2.674 ( 0.000 2.105 0.000) 2.105 2.687 ( 0.000 2.624 0.000) 2.624 2.904 ( 0.000 -1.287 0.000) 1.287 2.949 ( 0.000 -1.080 0.000) 1.080 2.998 ( 0.000 -5.236 0.000) 5.236 3.003 ( 0.000 -3.156 0.000) 3.156 3.018 ( 0.000 -1.315 0.000) 1.315 3.028 ( 0.000 -2.843 0.000) 2.843 3.043 ( 0.000 0.244 0.000) 0.244 3.074 ( 0.000 -1.439 0.000) 1.439 3.091 ( 0.000 5.033 0.000) 5.033 3.112 ( 0.000 3.162 0.000) 3.162 3.168 ( 0.000 1.679 0.000) 1.679 3.174 ( 0.000 -2.310 0.000) 2.310 3.209 ( 0.000 -0.167 0.000) 0.167 3.213 ( 0.000 -0.211 0.000) 0.211 3.229 ( 0.000 -1.155 0.000) 1.155 3.254 ( 0.000 3.632 0.000) 3.632 3.260 ( 0.000 5.126 0.000) 5.126 3.286 ( 0.000 4.450 0.000) 4.450 3.302 ( 0.000 -1.702 0.000) 1.702 3.346 ( 0.000 -0.437 0.000) 0.437 3.386 ( 0.000 5.067 0.000) 5.067 3.388 ( 0.000 5.005 0.000) 5.005 3.435 ( 0.000 2.262 0.000) 2.262 3.442 ( 0.000 2.033 0.000) 2.033 3.446 ( 0.000 0.580 0.000) 0.580 3.453 ( 0.000 4.255 0.000) 4.255 3.462 ( 0.000 4.671 0.000) 4.671 3.479 ( 0.000 4.902 0.000) 4.902 3.494 ( 0.000 3.863 0.000) 3.863 3.504 ( 0.000 6.150 0.000) 6.150 3.538 ( 0.000 7.831 0.000) 7.831 3.637 ( 0.000 0.960 0.000) 0.960 3.667 ( 0.000 3.413 0.000) 3.413 3.714 ( 0.000 0.162 0.000) 0.162 3.736 ( 0.000 -0.643 0.000) 0.643 3.782 ( 0.000 0.713 0.000) 0.713 3.789 ( 0.000 6.941 0.000) 6.941 3.877 ( 0.000 3.251 0.000) 3.251 3.964 ( 0.000 -2.395 0.000) 2.395 3.990 ( 0.000 -2.804 0.000) 2.804 4.080 ( 0.000 -1.045 0.000) 1.045 4.209 ( 0.000 0.490 0.000) 0.490 4.230 ( 0.000 -3.599 0.000) 3.599 4.260 ( 0.000 -5.132 0.000) 5.132 4.290 ( 0.000 -1.506 0.000) 1.506 4.338 ( 0.000 -7.848 0.000) 7.848 4.380 ( 0.000 -3.665 0.000) 3.665 4.408 ( 0.000 -2.831 0.000) 2.831 4.515 ( 0.000 -5.141 0.000) 5.141 4.529 ( 0.000 -5.770 0.000) 5.770 4.565 ( 0.000 -5.646 0.000) 5.646 4.573 ( 0.000 -2.480 0.000) 2.480 4.672 ( 0.000 -0.643 0.000) 0.643 4.730 ( 0.000 -5.865 0.000) 5.865 4.762 ( 0.000 -4.005 0.000) 4.005 4.870 ( 0.000 -0.715 0.000) 0.715 ======================= Grid point 4 (4/42) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.417 ( -4.764 9.767 0.000) 10.867 0.417 ( 4.764 9.767 0.000) 10.867 0.465 ( -3.362 10.327 0.000) 10.861 0.465 ( 3.362 10.327 0.000) 10.861 0.779 ( -16.846 14.668 0.000) 22.337 0.779 ( 16.846 14.668 0.000) 22.337 0.793 ( -5.214 3.384 0.000) 6.216 0.793 ( 5.214 3.384 0.000) 6.216 0.941 ( -7.665 4.813 0.000) 9.051 0.941 ( 7.665 4.813 0.000) 9.051 1.008 ( -1.321 1.741 0.000) 2.186 1.008 ( 1.321 1.741 0.000) 2.186 1.140 ( -1.033 2.326 0.000) 2.545 1.140 ( 1.033 2.326 0.000) 2.545 1.203 ( -0.944 4.661 0.000) 4.756 1.203 ( 0.944 4.661 0.000) 4.756 1.214 ( -1.811 1.412 0.000) 2.297 1.214 ( 1.811 1.412 0.000) 2.297 1.261 ( -3.175 -0.290 0.000) 3.189 1.261 ( 3.175 -0.290 0.000) 3.189 1.319 ( -1.623 0.948 0.000) 1.880 1.319 ( 1.623 0.948 0.000) 1.880 1.355 ( -3.174 1.989 0.000) 3.746 1.355 ( 3.174 1.989 0.000) 3.746 1.405 ( -1.188 1.335 0.000) 1.786 1.405 ( 1.188 1.335 0.000) 1.786 1.495 ( -1.772 0.194 0.000) 1.783 1.495 ( 1.772 0.194 0.000) 1.783 1.506 ( -3.792 -0.578 0.000) 3.836 1.506 ( 3.792 -0.578 0.000) 3.836 1.584 ( -0.669 2.185 0.000) 2.285 1.584 ( 0.669 2.185 0.000) 2.285 1.641 ( -5.863 4.857 0.000) 7.614 1.641 ( 5.863 4.857 0.000) 7.614 1.761 ( -1.256 2.837 0.000) 3.103 1.761 ( 1.256 2.837 0.000) 3.103 1.866 ( -2.723 5.406 0.000) 6.053 1.866 ( 2.723 5.406 0.000) 6.053 1.946 ( -3.712 1.848 0.000) 4.146 1.946 ( 3.712 1.848 0.000) 4.146 2.005 ( -0.928 -2.202 0.000) 2.390 2.005 ( 0.928 -2.202 0.000) 2.390 2.128 ( -1.742 -0.804 0.000) 1.919 2.128 ( 1.742 -0.804 0.000) 1.919 2.343 ( -1.001 -0.411 0.000) 1.082 2.343 ( 1.001 -0.411 0.000) 1.082 2.492 ( -0.924 -2.159 0.000) 2.348 2.492 ( 0.924 -2.159 0.000) 2.348 2.665 ( -0.385 2.328 0.000) 2.359 2.665 ( 0.385 2.328 0.000) 2.359 2.682 ( -0.453 2.564 0.000) 2.604 2.682 ( 0.453 2.564 0.000) 2.604 2.922 ( -2.369 -0.814 0.000) 2.505 2.922 ( 2.369 -0.814 0.000) 2.505 2.984 ( -2.309 -2.044 0.000) 3.084 2.984 ( 2.309 -2.044 0.000) 3.084 3.011 ( -1.070 -4.101 0.000) 4.238 3.011 ( 1.070 -4.101 0.000) 4.238 3.092 ( -0.532 -0.831 0.000) 0.986 3.092 ( 0.532 -0.831 0.000) 0.986 3.099 ( -0.895 3.627 0.000) 3.736 3.099 ( 0.895 3.627 0.000) 3.736 3.173 ( -0.973 -0.531 0.000) 1.108 3.173 ( 0.973 -0.531 0.000) 1.108 3.187 ( -0.501 1.287 0.000) 1.381 3.187 ( 0.501 1.287 0.000) 1.381 3.253 ( -1.235 0.143 0.000) 1.243 3.253 ( 1.235 0.143 0.000) 1.243 3.267 ( -0.408 5.018 0.000) 5.034 3.267 ( 0.408 5.018 0.000) 5.034 3.323 ( -1.563 -1.039 0.000) 1.877 3.323 ( 1.563 -1.039 0.000) 1.877 3.392 ( -0.162 4.890 0.000) 4.893 3.392 ( 0.162 4.890 0.000) 4.893 3.439 ( -0.206 2.431 0.000) 2.439 3.439 ( 0.206 2.431 0.000) 2.439 3.448 ( -0.469 2.899 0.000) 2.937 3.448 ( 0.469 2.899 0.000) 2.937 3.472 ( -1.000 4.967 0.000) 5.066 3.472 ( 1.000 4.967 0.000) 5.066 3.491 ( -0.445 3.454 0.000) 3.482 3.491 ( 0.445 3.454 0.000) 3.482 3.591 ( -3.908 6.631 0.000) 7.697 3.591 ( 3.908 6.631 0.000) 7.697 3.729 ( -0.437 1.689 0.000) 1.744 3.729 ( 0.437 1.689 0.000) 1.744 3.742 ( -5.300 2.350 0.000) 5.797 3.742 ( 5.300 2.350 0.000) 5.797 3.793 ( -1.898 5.090 0.000) 5.433 3.793 ( 1.898 5.090 0.000) 5.433 3.973 ( -1.175 -2.925 0.000) 3.152 3.973 ( 1.175 -2.925 0.000) 3.152 4.111 ( -2.995 -0.876 0.000) 3.120 4.111 ( 2.995 -0.876 0.000) 3.120 4.286 ( -3.287 -2.782 0.000) 4.306 4.286 ( 3.287 -2.782 0.000) 4.306 4.308 ( -0.398 -2.868 0.000) 2.895 4.308 ( 0.398 -2.868 0.000) 2.895 4.415 ( -3.494 -2.100 0.000) 4.077 4.415 ( 3.494 -2.100 0.000) 4.077 4.477 ( -5.262 -4.637 0.000) 7.014 4.477 ( 5.262 -4.637 0.000) 7.014 4.548 ( -1.340 -5.369 0.000) 5.534 4.548 ( 1.340 -5.369 0.000) 5.534 4.625 ( -5.568 -0.930 0.000) 5.645 4.625 ( 5.568 -0.930 0.000) 5.645 4.941 ( -0.417 -7.742 0.000) 7.753 4.941 ( 0.417 -7.742 0.000) 7.753 ======================= Grid point 6 (5/42) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.595 ( 0.000 14.952 0.000) 14.952 0.652 ( 0.000 16.443 0.000) 16.443 0.788 ( 0.000 8.612 0.000) 8.612 0.803 ( 0.000 11.607 0.000) 11.607 0.811 ( 0.000 7.670 0.000) 7.670 0.849 ( 0.000 7.450 0.000) 7.450 0.972 ( 0.000 6.019 0.000) 6.019 0.980 ( 0.000 18.068 0.000) 18.068 1.043 ( 0.000 9.048 0.000) 9.048 1.056 ( 0.000 0.750 0.000) 0.750 1.080 ( 0.000 10.091 0.000) 10.091 1.111 ( 0.000 -1.918 0.000) 1.918 1.217 ( 0.000 3.036 0.000) 3.036 1.228 ( 0.000 2.139 0.000) 2.139 1.245 ( 0.000 2.776 0.000) 2.776 1.274 ( 0.000 2.765 0.000) 2.765 1.290 ( 0.000 4.280 0.000) 4.280 1.295 ( 0.000 3.951 0.000) 3.951 1.318 ( 0.000 2.770 0.000) 2.770 1.352 ( 0.000 0.659 0.000) 0.659 1.381 ( 0.000 6.631 0.000) 6.631 1.393 ( 0.000 6.000 0.000) 6.000 1.403 ( 0.000 1.746 0.000) 1.746 1.446 ( 0.000 9.446 0.000) 9.446 1.450 ( 0.000 3.313 0.000) 3.313 1.456 ( 0.000 -3.044 0.000) 3.044 1.467 ( 0.000 4.275 0.000) 4.275 1.487 ( 0.000 6.135 0.000) 6.135 1.510 ( 0.000 7.186 0.000) 7.186 1.530 ( 0.000 -1.411 0.000) 1.411 1.597 ( 0.000 8.094 0.000) 8.094 1.619 ( 0.000 5.931 0.000) 5.931 1.725 ( 0.000 1.308 0.000) 1.308 1.752 ( 0.000 2.475 0.000) 2.475 1.824 ( 0.000 5.629 0.000) 5.629 1.858 ( 0.000 -0.103 0.000) 0.103 1.923 ( 0.000 3.542 0.000) 3.542 1.939 ( 0.000 -1.159 0.000) 1.159 1.952 ( 0.000 3.925 0.000) 3.925 1.958 ( 0.000 2.252 0.000) 2.252 2.017 ( 0.000 3.975 0.000) 3.975 2.121 ( 0.000 6.230 0.000) 6.230 2.148 ( 0.000 1.860 0.000) 1.860 2.158 ( 0.000 6.361 0.000) 6.361 2.348 ( 0.000 0.916 0.000) 0.916 2.350 ( 0.000 0.139 0.000) 0.139 2.429 ( 0.000 -3.081 0.000) 3.081 2.463 ( 0.000 -1.820 0.000) 1.820 2.707 ( 0.000 2.728 0.000) 2.728 2.722 ( 0.000 2.696 0.000) 2.696 2.727 ( 0.000 2.668 0.000) 2.668 2.742 ( 0.000 2.490 0.000) 2.490 2.925 ( 0.000 -2.305 0.000) 2.305 2.925 ( 0.000 3.006 0.000) 3.006 2.943 ( 0.000 0.577 0.000) 0.577 2.950 ( 0.000 -1.686 0.000) 1.686 2.974 ( 0.000 -2.687 0.000) 2.687 3.004 ( 0.000 0.068 0.000) 0.068 3.038 ( 0.000 -1.976 0.000) 1.976 3.063 ( 0.000 1.817 0.000) 1.817 3.160 ( 0.000 0.210 0.000) 0.210 3.172 ( 0.000 2.575 0.000) 2.575 3.173 ( 0.000 2.636 0.000) 2.636 3.196 ( 0.000 -1.366 0.000) 1.366 3.210 ( 0.000 0.201 0.000) 0.201 3.214 ( 0.000 -0.422 0.000) 0.422 3.223 ( 0.000 4.412 0.000) 4.412 3.266 ( 0.000 -1.003 0.000) 1.003 3.324 ( 0.000 2.971 0.000) 2.971 3.339 ( 0.000 1.545 0.000) 1.545 3.348 ( 0.000 2.200 0.000) 2.200 3.365 ( 0.000 2.830 0.000) 2.830 3.414 ( 0.000 -0.645 0.000) 0.645 3.471 ( 0.000 1.608 0.000) 1.608 3.472 ( 0.000 1.479 0.000) 1.479 3.479 ( 0.000 -0.648 0.000) 0.648 3.517 ( 0.000 4.735 0.000) 4.735 3.527 ( 0.000 6.700 0.000) 6.700 3.553 ( 0.000 3.576 0.000) 3.576 3.560 ( 0.000 3.606 0.000) 3.606 3.601 ( 0.000 7.698 0.000) 7.698 3.646 ( 0.000 4.463 0.000) 4.463 3.695 ( 0.000 5.190 0.000) 5.190 3.707 ( 0.000 11.350 0.000) 11.350 3.709 ( 0.000 -0.501 0.000) 0.501 3.720 ( 0.000 -0.965 0.000) 0.965 3.751 ( 0.000 4.529 0.000) 4.529 3.797 ( 0.000 0.565 0.000) 0.565 3.860 ( 0.000 -2.371 0.000) 2.371 3.871 ( 0.000 -4.186 0.000) 4.186 3.955 ( 0.000 1.292 0.000) 1.292 3.989 ( 0.000 4.541 0.000) 4.541 4.011 ( 0.000 -6.604 0.000) 6.604 4.112 ( 0.000 -12.522 0.000) 12.522 4.139 ( 0.000 -5.989 0.000) 5.989 4.142 ( 0.000 -4.605 0.000) 4.605 4.219 ( 0.000 -7.064 0.000) 7.064 4.224 ( 0.000 -2.229 0.000) 2.229 4.285 ( 0.000 -5.805 0.000) 5.805 4.355 ( 0.000 -1.672 0.000) 1.672 4.379 ( 0.000 -8.249 0.000) 8.249 4.416 ( 0.000 -4.122 0.000) 4.122 4.421 ( 0.000 -8.488 0.000) 8.488 4.520 ( 0.000 -2.903 0.000) 2.903 4.598 ( 0.000 -6.629 0.000) 6.629 4.649 ( 0.000 -1.675 0.000) 1.675 4.684 ( 0.000 -3.643 0.000) 3.643 4.845 ( 0.000 -2.010 0.000) 2.010 ======================= Grid point 7 (6/42) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( -4.460 11.801 0.000) 12.615 0.631 ( 4.460 11.801 0.000) 12.615 0.707 ( -3.921 13.860 0.000) 14.404 0.707 ( 3.921 13.860 0.000) 14.404 0.897 ( -4.146 7.543 0.000) 8.607 0.897 ( 4.146 7.543 0.000) 8.607 1.027 ( -5.438 5.933 0.000) 8.048 1.027 ( 5.438 5.933 0.000) 8.048 1.050 ( -1.580 3.657 0.000) 3.984 1.050 ( 1.580 3.657 0.000) 3.984 1.115 ( -1.247 10.859 0.000) 10.930 1.115 ( 1.247 10.859 0.000) 10.930 1.187 ( -3.821 6.692 0.000) 7.706 1.187 ( 3.821 6.692 0.000) 7.706 1.259 ( -0.821 4.848 0.000) 4.917 1.259 ( 0.821 4.848 0.000) 4.917 1.292 ( -1.579 2.383 0.000) 2.859 1.292 ( 1.579 2.383 0.000) 2.859 1.313 ( -1.974 5.495 0.000) 5.839 1.313 ( 1.974 5.495 0.000) 5.839 1.356 ( -1.491 2.073 0.000) 2.553 1.356 ( 1.491 2.073 0.000) 2.553 1.412 ( -0.700 2.506 0.000) 2.602 1.412 ( 0.700 2.506 0.000) 2.602 1.435 ( -1.619 3.641 0.000) 3.984 1.435 ( 1.619 3.641 0.000) 3.984 1.488 ( -0.841 -0.780 0.000) 1.146 1.488 ( 0.841 -0.780 0.000) 1.146 1.542 ( -0.534 5.220 0.000) 5.247 1.542 ( 0.534 5.220 0.000) 5.247 1.638 ( -0.744 3.632 0.000) 3.708 1.638 ( 0.744 3.632 0.000) 3.708 1.770 ( -4.507 6.956 0.000) 8.289 1.770 ( 4.507 6.956 0.000) 8.289 1.812 ( -3.481 1.262 0.000) 3.703 1.812 ( 3.481 1.262 0.000) 3.703 1.946 ( -0.806 1.969 0.000) 2.128 1.946 ( 0.806 1.969 0.000) 2.128 1.952 ( -0.645 0.806 0.000) 1.033 1.952 ( 0.645 0.806 0.000) 1.033 2.049 ( -3.199 5.752 0.000) 6.581 2.049 ( 3.199 5.752 0.000) 6.581 2.162 ( -0.459 4.499 0.000) 4.523 2.162 ( 0.459 4.499 0.000) 4.523 2.339 ( -0.389 0.275 0.000) 0.476 2.339 ( 0.389 0.275 0.000) 0.476 2.449 ( -1.117 -2.344 0.000) 2.597 2.449 ( 1.117 -2.344 0.000) 2.597 2.714 ( -0.531 2.561 0.000) 2.615 2.714 ( 0.531 2.561 0.000) 2.615 2.737 ( -0.535 2.660 0.000) 2.713 2.737 ( 0.535 2.660 0.000) 2.713 2.930 ( -0.734 1.268 0.000) 1.465 2.930 ( 0.734 1.268 0.000) 1.465 2.943 ( -1.430 -2.159 0.000) 2.590 2.943 ( 1.430 -2.159 0.000) 2.590 2.973 ( -1.550 0.222 0.000) 1.565 2.973 ( 1.550 0.222 0.000) 1.565 3.067 ( -1.024 -0.859 0.000) 1.337 3.067 ( 1.024 -0.859 0.000) 1.337 3.160 ( -0.061 2.086 0.000) 2.086 3.160 ( 0.061 2.086 0.000) 2.086 3.185 ( -1.318 0.950 0.000) 1.625 3.185 ( 1.318 0.950 0.000) 1.625 3.199 ( -0.323 -0.015 0.000) 0.323 3.199 ( 0.323 -0.015 0.000) 0.323 3.261 ( -1.797 1.420 0.000) 2.290 3.261 ( 1.797 1.420 0.000) 2.290 3.321 ( -1.268 1.185 0.000) 1.736 3.321 ( 1.268 1.185 0.000) 1.736 3.356 ( -0.174 3.001 0.000) 3.006 3.356 ( 0.174 3.001 0.000) 3.006 3.446 ( -1.976 0.167 0.000) 1.983 3.446 ( 1.976 0.167 0.000) 1.983 3.476 ( -0.207 1.227 0.000) 1.245 3.476 ( 0.207 1.227 0.000) 1.245 3.523 ( -0.374 5.465 0.000) 5.478 3.523 ( 0.374 5.465 0.000) 5.478 3.558 ( -0.254 3.540 0.000) 3.549 3.558 ( 0.254 3.540 0.000) 3.549 3.610 ( -1.075 7.374 0.000) 7.452 3.610 ( 1.075 7.374 0.000) 7.452 3.701 ( -0.689 3.245 0.000) 3.317 3.701 ( 0.689 3.245 0.000) 3.317 3.728 ( -0.886 1.585 0.000) 1.816 3.728 ( 0.886 1.585 0.000) 1.816 3.819 ( -2.546 2.178 0.000) 3.350 3.819 ( 2.546 2.178 0.000) 3.350 3.860 ( -3.454 2.060 0.000) 4.022 3.860 ( 3.454 2.060 0.000) 4.022 3.908 ( -1.705 -2.205 0.000) 2.788 3.908 ( 1.705 -2.205 0.000) 2.788 4.060 ( -3.005 -5.645 0.000) 6.395 4.060 ( 3.005 -5.645 0.000) 6.395 4.173 ( -1.423 -6.651 0.000) 6.802 4.173 ( 1.423 -6.651 0.000) 6.802 4.220 ( -0.738 -5.190 0.000) 5.242 4.220 ( 0.738 -5.190 0.000) 5.242 4.328 ( -4.565 -6.903 0.000) 8.276 4.328 ( 4.565 -6.903 0.000) 8.276 4.391 ( -0.584 -6.582 0.000) 6.608 4.391 ( 0.584 -6.582 0.000) 6.608 4.440 ( -0.902 -2.426 0.000) 2.588 4.440 ( 0.902 -2.426 0.000) 2.588 4.599 ( -5.297 -1.762 0.000) 5.582 4.599 ( 5.297 -1.762 0.000) 5.582 4.813 ( -4.642 -5.225 0.000) 6.989 4.813 ( 4.642 -5.225 0.000) 6.989 ======================= Grid point 9 (7/42) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.865 ( 0.000 12.811 0.000) 12.811 0.931 ( 0.000 11.209 0.000) 11.209 0.974 ( 0.000 11.142 0.000) 11.142 0.983 ( 0.000 9.163 0.000) 9.163 0.999 ( 0.000 7.991 0.000) 7.991 1.012 ( 0.000 8.547 0.000) 8.547 1.095 ( 0.000 3.243 0.000) 3.243 1.109 ( 0.000 5.063 0.000) 5.063 1.146 ( 0.000 8.929 0.000) 8.929 1.163 ( 0.000 8.566 0.000) 8.566 1.209 ( 0.000 6.479 0.000) 6.479 1.253 ( 0.000 2.541 0.000) 2.541 1.264 ( 0.000 1.327 0.000) 1.327 1.274 ( 0.000 2.233 0.000) 2.233 1.322 ( 0.000 -0.608 0.000) 0.608 1.339 ( 0.000 5.387 0.000) 5.387 1.373 ( 0.000 4.929 0.000) 4.929 1.377 ( 0.000 4.611 0.000) 4.611 1.411 ( 0.000 -0.772 0.000) 0.772 1.419 ( 0.000 4.222 0.000) 4.222 1.457 ( 0.000 3.873 0.000) 3.873 1.460 ( 0.000 12.895 0.000) 12.895 1.473 ( 0.000 2.145 0.000) 2.145 1.478 ( 0.000 -0.320 0.000) 0.320 1.495 ( 0.000 5.574 0.000) 5.574 1.532 ( 0.000 1.911 0.000) 1.911 1.567 ( 0.000 8.355 0.000) 8.355 1.574 ( 0.000 6.534 0.000) 6.534 1.616 ( 0.000 3.983 0.000) 3.983 1.705 ( 0.000 6.423 0.000) 6.423 1.721 ( 0.000 9.472 0.000) 9.472 1.740 ( 0.000 5.751 0.000) 5.751 1.785 ( 0.000 2.739 0.000) 2.739 1.802 ( 0.000 -3.802 0.000) 3.802 1.813 ( 0.000 4.177 0.000) 4.177 1.908 ( 0.000 2.204 0.000) 2.204 1.967 ( 0.000 5.790 0.000) 5.790 1.991 ( 0.000 4.150 0.000) 4.150 2.039 ( 0.000 4.348 0.000) 4.348 2.044 ( 0.000 5.411 0.000) 5.411 2.088 ( 0.000 3.748 0.000) 3.748 2.187 ( 0.000 1.411 0.000) 1.411 2.246 ( 0.000 5.113 0.000) 5.113 2.273 ( 0.000 3.471 0.000) 3.471 2.369 ( 0.000 -2.479 0.000) 2.479 2.381 ( 0.000 2.764 0.000) 2.764 2.390 ( 0.000 4.844 0.000) 4.844 2.433 ( 0.000 -1.281 0.000) 1.281 2.757 ( 0.000 2.350 0.000) 2.350 2.766 ( 0.000 1.394 0.000) 1.394 2.770 ( 0.000 2.105 0.000) 2.105 2.770 ( 0.000 0.517 0.000) 0.517 2.898 ( 0.000 -0.656 0.000) 0.656 2.924 ( 0.000 -2.034 0.000) 2.034 2.950 ( 0.000 1.266 0.000) 1.266 2.972 ( 0.000 2.354 0.000) 2.354 2.981 ( 0.000 2.055 0.000) 2.055 3.005 ( 0.000 -1.434 0.000) 1.434 3.027 ( 0.000 2.200 0.000) 2.200 3.107 ( 0.000 2.555 0.000) 2.555 3.167 ( 0.000 0.341 0.000) 0.341 3.170 ( 0.000 -1.162 0.000) 1.162 3.202 ( 0.000 -0.693 0.000) 0.693 3.219 ( 0.000 2.250 0.000) 2.250 3.219 ( 0.000 2.888 0.000) 2.888 3.228 ( 0.000 1.539 0.000) 1.539 3.249 ( 0.000 -0.451 0.000) 0.451 3.286 ( 0.000 0.517 0.000) 0.517 3.372 ( 0.000 3.168 0.000) 3.168 3.379 ( 0.000 1.252 0.000) 1.252 3.386 ( 0.000 3.302 0.000) 3.302 3.395 ( 0.000 -1.242 0.000) 1.242 3.400 ( 0.000 0.372 0.000) 0.372 3.456 ( 0.000 -1.478 0.000) 1.478 3.493 ( 0.000 0.715 0.000) 0.715 3.499 ( 0.000 1.291 0.000) 1.291 3.584 ( 0.000 -0.414 0.000) 0.414 3.589 ( 0.000 -1.059 0.000) 1.059 3.597 ( 0.000 3.487 0.000) 3.487 3.612 ( 0.000 3.011 0.000) 3.011 3.676 ( 0.000 -4.486 0.000) 4.486 3.677 ( 0.000 -3.496 0.000) 3.496 3.714 ( 0.000 -1.560 0.000) 1.560 3.732 ( 0.000 2.704 0.000) 2.704 3.758 ( 0.000 -4.128 0.000) 4.128 3.784 ( 0.000 3.395 0.000) 3.395 3.799 ( 0.000 -0.576 0.000) 0.576 3.801 ( 0.000 0.441 0.000) 0.441 3.837 ( 0.000 0.600 0.000) 0.600 3.852 ( 0.000 -3.776 0.000) 3.776 3.899 ( 0.000 -4.848 0.000) 4.848 3.923 ( 0.000 6.936 0.000) 6.936 3.980 ( 0.000 0.372 0.000) 0.372 3.984 ( 0.000 -4.477 0.000) 4.477 4.025 ( 0.000 -8.945 0.000) 8.945 4.079 ( 0.000 -2.716 0.000) 2.716 4.136 ( 0.000 2.363 0.000) 2.363 4.156 ( 0.000 -3.787 0.000) 3.787 4.175 ( 0.000 -4.958 0.000) 4.958 4.240 ( 0.000 -4.137 0.000) 4.137 4.283 ( 0.000 -4.599 0.000) 4.599 4.338 ( 0.000 -1.035 0.000) 1.035 4.375 ( 0.000 -1.079 0.000) 1.079 4.462 ( 0.000 -3.157 0.000) 3.157 4.518 ( 0.000 -1.365 0.000) 1.365 4.609 ( 0.000 -2.516 0.000) 2.516 4.625 ( 0.000 -2.628 0.000) 2.628 4.792 ( 0.000 -3.485 0.000) 3.485 ======================= Grid point 10 (8/42) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( -1.338 11.533 0.000) 11.610 0.859 ( 1.338 11.533 0.000) 11.610 0.961 ( -0.876 11.714 0.000) 11.746 0.961 ( 0.876 11.714 0.000) 11.746 1.062 ( -4.071 8.229 0.000) 9.181 1.062 ( 4.071 8.229 0.000) 9.181 1.093 ( -0.217 4.293 0.000) 4.298 1.093 ( 0.217 4.293 0.000) 4.298 1.173 ( -3.697 6.775 0.000) 7.718 1.173 ( 3.697 6.775 0.000) 7.718 1.234 ( -1.430 5.924 0.000) 6.094 1.234 ( 1.430 5.924 0.000) 6.094 1.275 ( -0.231 2.060 0.000) 2.073 1.275 ( 0.231 2.060 0.000) 2.073 1.330 ( -1.743 1.116 0.000) 2.070 1.330 ( 1.743 1.116 0.000) 2.070 1.369 ( -0.508 3.405 0.000) 3.442 1.369 ( 0.508 3.405 0.000) 3.442 1.409 ( -1.112 4.295 0.000) 4.437 1.409 ( 1.112 4.295 0.000) 4.437 1.450 ( -0.379 5.567 0.000) 5.579 1.450 ( 0.379 5.567 0.000) 5.579 1.481 ( -0.492 0.544 0.000) 0.734 1.481 ( 0.492 0.544 0.000) 0.734 1.504 ( -0.459 2.770 0.000) 2.808 1.504 ( 0.459 2.770 0.000) 2.808 1.580 ( -5.711 15.327 0.000) 16.357 1.580 ( 5.711 15.327 0.000) 16.357 1.647 ( -1.739 4.465 0.000) 4.792 1.647 ( 1.739 4.465 0.000) 4.792 1.729 ( -1.797 4.215 0.000) 4.582 1.729 ( 1.797 4.215 0.000) 4.582 1.772 ( -0.157 -0.575 0.000) 0.596 1.772 ( 0.157 -0.575 0.000) 0.596 1.921 ( -2.531 4.184 0.000) 4.890 1.921 ( 2.531 4.184 0.000) 4.890 1.977 ( -1.215 4.317 0.000) 4.485 1.977 ( 1.215 4.317 0.000) 4.485 2.011 ( -0.320 3.240 0.000) 3.256 2.011 ( 0.320 3.240 0.000) 3.256 2.139 ( -3.079 3.821 0.000) 4.908 2.139 ( 3.079 3.821 0.000) 4.908 2.263 ( -0.840 3.653 0.000) 3.748 2.263 ( 0.840 3.653 0.000) 3.748 2.373 ( -0.952 3.809 0.000) 3.927 2.373 ( 0.952 3.809 0.000) 3.927 2.407 ( -1.743 -1.546 0.000) 2.330 2.407 ( 1.743 -1.546 0.000) 2.330 2.759 ( -0.311 2.017 0.000) 2.041 2.759 ( 0.311 2.017 0.000) 2.041 2.773 ( -0.016 1.058 0.000) 1.058 2.773 ( 0.016 1.058 0.000) 1.058 2.910 ( -0.919 -1.172 0.000) 1.489 2.910 ( 0.919 -1.172 0.000) 1.489 2.964 ( -1.034 2.068 0.000) 2.312 2.964 ( 1.034 2.068 0.000) 2.312 2.995 ( -1.316 1.509 0.000) 2.002 2.995 ( 1.316 1.509 0.000) 2.002 3.065 ( -3.096 0.402 0.000) 3.122 3.065 ( 3.096 0.402 0.000) 3.122 3.185 ( -0.424 -0.677 0.000) 0.799 3.185 ( 0.424 -0.677 0.000) 0.799 3.192 ( -0.077 1.316 0.000) 1.318 3.192 ( 0.077 1.316 0.000) 1.318 3.213 ( -0.205 2.152 0.000) 2.161 3.213 ( 0.205 2.152 0.000) 2.161 3.283 ( -1.021 0.530 0.000) 1.150 3.283 ( 1.021 0.530 0.000) 1.150 3.373 ( -0.082 3.395 0.000) 3.396 3.373 ( 0.082 3.395 0.000) 3.396 3.386 ( -0.205 0.775 0.000) 0.802 3.386 ( 0.205 0.775 0.000) 0.802 3.434 ( -1.734 -1.164 0.000) 2.089 3.434 ( 1.734 -1.164 0.000) 2.089 3.497 ( -0.231 0.874 0.000) 0.904 3.497 ( 0.231 0.874 0.000) 0.904 3.584 ( -0.140 -0.758 0.000) 0.771 3.584 ( 0.140 -0.758 0.000) 0.771 3.608 ( -0.553 3.255 0.000) 3.301 3.608 ( 0.553 3.255 0.000) 3.301 3.675 ( -0.089 -4.313 0.000) 4.314 3.675 ( 0.089 -4.313 0.000) 4.314 3.727 ( -0.537 0.657 0.000) 0.848 3.727 ( 0.537 0.657 0.000) 0.848 3.770 ( -1.220 -2.142 0.000) 2.465 3.770 ( 1.220 -2.142 0.000) 2.465 3.794 ( -0.350 2.030 0.000) 2.060 3.794 ( 0.350 2.030 0.000) 2.060 3.845 ( -0.549 -2.417 0.000) 2.479 3.845 ( 0.549 -2.417 0.000) 2.479 3.918 ( -1.978 -3.025 0.000) 3.614 3.918 ( 1.978 -3.025 0.000) 3.614 3.964 ( -2.120 0.974 0.000) 2.333 3.964 ( 2.120 0.974 0.000) 2.333 4.084 ( -2.756 -2.302 0.000) 3.591 4.084 ( 2.756 -2.302 0.000) 3.591 4.146 ( -2.033 -1.442 0.000) 2.493 4.146 ( 2.033 -1.442 0.000) 2.493 4.203 ( -4.867 -6.338 0.000) 7.991 4.203 ( 4.867 -6.338 0.000) 7.991 4.273 ( -0.115 -2.820 0.000) 2.822 4.273 ( 0.115 -2.820 0.000) 2.822 4.421 ( -3.876 -0.727 0.000) 3.944 4.421 ( 3.876 -0.727 0.000) 3.944 4.561 ( -5.326 -2.130 0.000) 5.736 4.561 ( 5.326 -2.130 0.000) 5.736 4.731 ( -5.530 -3.689 0.000) 6.647 4.731 ( 5.530 -3.689 0.000) 6.647 ======================= Grid point 12 (9/42) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.074 ( 0.000 8.320 0.000) 8.320 1.094 ( 0.000 5.857 0.000) 5.857 1.124 ( 0.000 5.409 0.000) 5.409 1.133 ( 0.000 4.607 0.000) 4.607 1.134 ( 0.000 6.849 0.000) 6.849 1.163 ( 0.000 7.359 0.000) 7.359 1.197 ( 0.000 6.324 0.000) 6.324 1.224 ( 0.000 4.441 0.000) 4.441 1.265 ( 0.000 0.503 0.000) 0.503 1.265 ( 0.000 2.766 0.000) 2.766 1.288 ( 0.000 0.703 0.000) 0.703 1.315 ( 0.000 5.797 0.000) 5.797 1.329 ( 0.000 5.000 0.000) 5.000 1.364 ( 0.000 8.890 0.000) 8.890 1.366 ( 0.000 5.532 0.000) 5.532 1.412 ( 0.000 0.068 0.000) 0.068 1.443 ( 0.000 3.964 0.000) 3.964 1.451 ( 0.000 -1.238 0.000) 1.238 1.454 ( 0.000 4.072 0.000) 4.072 1.465 ( 0.000 3.921 0.000) 3.921 1.472 ( 0.000 0.836 0.000) 0.836 1.497 ( 0.000 3.083 0.000) 3.083 1.515 ( 0.000 0.904 0.000) 0.904 1.601 ( 0.000 7.248 0.000) 7.248 1.604 ( 0.000 5.715 0.000) 5.715 1.614 ( 0.000 4.313 0.000) 4.313 1.657 ( 0.000 4.468 0.000) 4.468 1.679 ( 0.000 2.677 0.000) 2.677 1.742 ( 0.000 -1.199 0.000) 1.199 1.799 ( 0.000 0.896 0.000) 0.896 1.803 ( 0.000 9.013 0.000) 9.013 1.822 ( 0.000 2.776 0.000) 2.776 1.829 ( 0.000 0.916 0.000) 0.916 1.864 ( 0.000 5.507 0.000) 5.507 1.881 ( 0.000 3.932 0.000) 3.932 1.935 ( 0.000 2.015 0.000) 2.015 2.042 ( 0.000 0.538 0.000) 0.538 2.068 ( 0.000 2.735 0.000) 2.735 2.114 ( 0.000 3.331 0.000) 3.331 2.140 ( 0.000 3.938 0.000) 3.938 2.156 ( 0.000 -3.608 0.000) 3.608 2.209 ( 0.000 6.861 0.000) 6.861 2.296 ( 0.000 0.597 0.000) 0.597 2.298 ( 0.000 0.129 0.000) 0.129 2.375 ( 0.000 2.921 0.000) 2.921 2.426 ( 0.000 1.408 0.000) 1.408 2.442 ( 0.000 2.750 0.000) 2.750 2.495 ( 0.000 4.640 0.000) 4.640 2.773 ( 0.000 0.019 0.000) 0.019 2.787 ( 0.000 0.988 0.000) 0.988 2.792 ( 0.000 1.162 0.000) 1.162 2.796 ( 0.000 0.605 0.000) 0.605 2.900 ( 0.000 0.972 0.000) 0.972 2.902 ( 0.000 0.107 0.000) 0.107 2.984 ( 0.000 -0.602 0.000) 0.602 2.991 ( 0.000 2.519 0.000) 2.519 3.010 ( 0.000 1.105 0.000) 1.105 3.026 ( 0.000 2.858 0.000) 2.858 3.063 ( 0.000 1.151 0.000) 1.151 3.137 ( 0.000 -0.865 0.000) 0.865 3.155 ( 0.000 -0.301 0.000) 0.301 3.172 ( 0.000 0.133 0.000) 0.133 3.198 ( 0.000 0.611 0.000) 0.611 3.214 ( 0.000 -1.739 0.000) 1.739 3.234 ( 0.000 -1.529 0.000) 1.529 3.256 ( 0.000 0.943 0.000) 0.943 3.288 ( 0.000 2.241 0.000) 2.241 3.307 ( 0.000 3.147 0.000) 3.147 3.365 ( 0.000 -1.833 0.000) 1.833 3.373 ( 0.000 -3.287 0.000) 3.287 3.401 ( 0.000 0.868 0.000) 0.868 3.411 ( 0.000 -2.567 0.000) 2.567 3.437 ( 0.000 -2.243 0.000) 2.243 3.463 ( 0.000 -0.449 0.000) 0.449 3.493 ( 0.000 -0.662 0.000) 0.662 3.497 ( 0.000 -0.257 0.000) 0.257 3.512 ( 0.000 1.255 0.000) 1.255 3.520 ( 0.000 0.773 0.000) 0.773 3.631 ( 0.000 -1.365 0.000) 1.365 3.636 ( 0.000 -0.338 0.000) 0.338 3.637 ( 0.000 0.756 0.000) 0.756 3.640 ( 0.000 1.236 0.000) 1.236 3.686 ( 0.000 2.002 0.000) 2.002 3.704 ( 0.000 -0.154 0.000) 0.154 3.727 ( 0.000 -0.793 0.000) 0.793 3.772 ( 0.000 -1.989 0.000) 1.989 3.786 ( 0.000 -3.297 0.000) 3.297 3.793 ( 0.000 -4.440 0.000) 4.440 3.794 ( 0.000 -2.171 0.000) 2.171 3.814 ( 0.000 -0.636 0.000) 0.636 3.861 ( 0.000 -6.745 0.000) 6.745 3.903 ( 0.000 -3.699 0.000) 3.699 3.941 ( 0.000 4.280 0.000) 4.280 3.988 ( 0.000 0.778 0.000) 0.778 4.052 ( 0.000 4.970 0.000) 4.970 4.074 ( 0.000 1.060 0.000) 1.060 4.116 ( 0.000 -0.224 0.000) 0.224 4.135 ( 0.000 1.044 0.000) 1.044 4.137 ( 0.000 -0.033 0.000) 0.033 4.247 ( 0.000 0.002 0.000) 0.002 4.255 ( 0.000 2.286 0.000) 2.286 4.322 ( 0.000 -0.021 0.000) 0.021 4.359 ( 0.000 -0.604 0.000) 0.604 4.397 ( 0.000 -3.350 0.000) 3.350 4.511 ( 0.000 -0.375 0.000) 0.375 4.553 ( 0.000 -3.207 0.000) 3.207 4.574 ( 0.000 -2.894 0.000) 2.894 4.711 ( 0.000 -4.822 0.000) 4.822 ======================= Grid point 13 (10/42) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( -0.120 8.330 0.000) 8.331 1.056 ( 0.120 8.330 0.000) 8.331 1.133 ( -0.259 6.114 0.000) 6.120 1.133 ( 0.259 6.114 0.000) 6.120 1.167 ( -0.863 4.236 0.000) 4.323 1.167 ( 0.863 4.236 0.000) 4.323 1.227 ( -0.417 6.011 0.000) 6.026 1.227 ( 0.417 6.011 0.000) 6.026 1.250 ( -0.356 3.297 0.000) 3.316 1.250 ( 0.356 3.297 0.000) 3.316 1.313 ( -0.330 0.401 0.000) 0.520 1.313 ( 0.330 0.401 0.000) 0.520 1.353 ( -1.734 5.734 0.000) 5.990 1.353 ( 1.734 5.734 0.000) 5.990 1.389 ( -1.754 6.889 0.000) 7.109 1.389 ( 1.754 6.889 0.000) 7.109 1.441 ( -1.291 1.333 0.000) 1.855 1.441 ( 1.291 1.333 0.000) 1.855 1.477 ( -0.819 4.753 0.000) 4.823 1.477 ( 0.819 4.753 0.000) 4.823 1.480 ( -0.029 -0.053 0.000) 0.060 1.480 ( 0.029 -0.053 0.000) 0.060 1.526 ( -4.396 0.989 0.000) 4.505 1.526 ( 4.396 0.989 0.000) 4.505 1.605 ( -0.136 8.288 0.000) 8.289 1.605 ( 0.136 8.288 0.000) 8.289 1.694 ( -2.418 2.245 0.000) 3.299 1.694 ( 2.418 2.245 0.000) 3.299 1.761 ( -3.291 1.224 0.000) 3.511 1.761 ( 3.291 1.224 0.000) 3.511 1.816 ( -0.486 3.587 0.000) 3.620 1.816 ( 0.486 3.587 0.000) 3.620 1.834 ( -1.489 6.858 0.000) 7.018 1.834 ( 1.489 6.858 0.000) 7.018 1.941 ( -1.767 -0.263 0.000) 1.787 1.941 ( 1.767 -0.263 0.000) 1.787 2.051 ( -1.698 0.202 0.000) 1.710 2.051 ( 1.698 0.202 0.000) 1.710 2.090 ( -0.875 5.617 0.000) 5.685 2.090 ( 0.875 5.617 0.000) 5.685 2.203 ( -0.994 2.463 0.000) 2.656 2.203 ( 0.994 2.463 0.000) 2.656 2.292 ( -0.180 0.168 0.000) 0.246 2.292 ( 0.180 0.168 0.000) 0.246 2.395 ( -1.773 1.782 0.000) 2.514 2.395 ( 1.773 1.782 0.000) 2.514 2.467 ( -2.011 3.896 0.000) 4.384 2.467 ( 2.011 3.896 0.000) 4.384 2.781 ( -0.718 0.154 0.000) 0.734 2.781 ( 0.718 0.154 0.000) 0.734 2.792 ( -0.054 1.230 0.000) 1.231 2.792 ( 0.054 1.230 0.000) 1.231 2.904 ( -0.019 0.737 0.000) 0.738 2.904 ( 0.019 0.737 0.000) 0.738 3.007 ( -0.153 2.103 0.000) 2.109 3.007 ( 0.153 2.103 0.000) 2.109 3.017 ( -1.045 0.588 0.000) 1.199 3.017 ( 1.045 0.588 0.000) 1.199 3.072 ( -2.144 0.267 0.000) 2.161 3.072 ( 2.144 0.267 0.000) 2.161 3.179 ( -0.413 0.124 0.000) 0.432 3.179 ( 0.413 0.124 0.000) 0.432 3.218 ( -0.801 0.314 0.000) 0.860 3.218 ( 0.801 0.314 0.000) 0.860 3.233 ( -0.153 -0.384 0.000) 0.414 3.233 ( 0.153 -0.384 0.000) 0.414 3.309 ( -0.500 2.732 0.000) 2.777 3.309 ( 0.500 2.732 0.000) 2.777 3.381 ( -1.184 -0.735 0.000) 1.394 3.381 ( 1.184 -0.735 0.000) 1.394 3.395 ( -1.922 -2.788 0.000) 3.386 3.395 ( 1.922 -2.788 0.000) 3.386 3.440 ( -0.735 -2.759 0.000) 2.855 3.440 ( 0.735 -2.759 0.000) 2.856 3.501 ( -0.738 1.211 0.000) 1.418 3.501 ( 0.738 1.211 0.000) 1.418 3.509 ( -0.773 0.046 0.000) 0.774 3.509 ( 0.773 0.046 0.000) 0.774 3.633 ( -0.111 0.795 0.000) 0.803 3.633 ( 0.111 0.795 0.000) 0.803 3.639 ( -0.184 -1.182 0.000) 1.196 3.639 ( 0.184 -1.182 0.000) 1.196 3.694 ( -0.640 0.962 0.000) 1.155 3.694 ( 0.640 0.962 0.000) 1.155 3.740 ( -1.558 -1.900 0.000) 2.457 3.740 ( 1.558 -1.900 0.000) 2.457 3.789 ( -1.135 -1.954 0.000) 2.260 3.789 ( 1.135 -1.954 0.000) 2.260 3.799 ( -0.373 -3.354 0.000) 3.375 3.799 ( 0.373 -3.354 0.000) 3.375 3.882 ( -1.024 -2.507 0.000) 2.708 3.882 ( 1.024 -2.507 0.000) 2.708 3.992 ( -3.601 2.946 0.000) 4.653 3.992 ( 3.601 2.946 0.000) 4.653 4.075 ( -3.223 0.396 0.000) 3.247 4.075 ( 3.223 0.396 0.000) 3.247 4.120 ( -5.244 -1.374 0.000) 5.421 4.120 ( 5.244 -1.374 0.000) 5.421 4.167 ( -1.873 1.789 0.000) 2.590 4.167 ( 1.873 1.789 0.000) 2.590 4.272 ( -2.039 1.754 0.000) 2.689 4.272 ( 2.039 1.754 0.000) 2.689 4.403 ( -4.196 -1.154 0.000) 4.352 4.403 ( 4.196 -1.154 0.000) 4.352 4.515 ( -5.139 -2.689 0.000) 5.801 4.515 ( 5.139 -2.689 0.000) 5.801 4.660 ( -4.562 -3.928 0.000) 6.020 4.660 ( 4.562 -3.928 0.000) 6.020 ======================= Grid point 15 (11/42) ======================= q-point: ( 0.00 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( 0.000 1.144 0.000) 1.144 1.160 ( 0.000 1.343 0.000) 1.343 1.184 ( 0.000 0.243 0.000) 0.243 1.198 ( 0.000 0.076 0.000) 0.076 1.253 ( 0.000 2.559 0.000) 2.559 1.261 ( 0.000 5.634 0.000) 5.634 1.281 ( 0.000 2.674 0.000) 2.674 1.283 ( 0.000 5.199 0.000) 5.199 1.295 ( 0.000 3.831 0.000) 3.831 1.336 ( 0.000 3.702 0.000) 3.702 1.337 ( 0.000 3.280 0.000) 3.280 1.374 ( 0.000 -0.091 0.000) 0.091 1.413 ( 0.000 -1.381 0.000) 1.381 1.417 ( 0.000 2.616 0.000) 2.616 1.436 ( 0.000 -0.860 0.000) 0.860 1.441 ( 0.000 2.569 0.000) 2.569 1.453 ( 0.000 0.420 0.000) 0.420 1.478 ( 0.000 0.337 0.000) 0.337 1.510 ( 0.000 3.191 0.000) 3.191 1.512 ( 0.000 1.800 0.000) 1.800 1.567 ( 0.000 8.611 0.000) 8.611 1.583 ( 0.000 4.991 0.000) 4.991 1.597 ( 0.000 5.566 0.000) 5.566 1.622 ( 0.000 0.481 0.000) 0.481 1.685 ( 0.000 0.877 0.000) 0.877 1.715 ( 0.000 4.781 0.000) 4.781 1.749 ( 0.000 -0.041 0.000) 0.041 1.761 ( 0.000 4.226 0.000) 4.226 1.766 ( 0.000 5.518 0.000) 5.518 1.787 ( 0.000 -1.755 0.000) 1.755 1.817 ( 0.000 -1.250 0.000) 1.250 1.855 ( 0.000 -0.473 0.000) 0.473 1.867 ( 0.000 1.972 0.000) 1.972 1.907 ( 0.000 -0.493 0.000) 0.493 1.920 ( 0.000 -1.241 0.000) 1.241 1.937 ( 0.000 -6.657 0.000) 6.657 2.060 ( 0.000 3.139 0.000) 3.139 2.062 ( 0.000 3.412 0.000) 3.412 2.155 ( 0.000 0.677 0.000) 0.677 2.181 ( 0.000 0.157 0.000) 0.157 2.189 ( 0.000 3.851 0.000) 3.851 2.270 ( 0.000 0.526 0.000) 0.526 2.286 ( 0.000 -1.489 0.000) 1.489 2.291 ( 0.000 -0.846 0.000) 0.846 2.436 ( 0.000 2.730 0.000) 2.730 2.475 ( 0.000 0.766 0.000) 0.766 2.493 ( 0.000 4.090 0.000) 4.090 2.553 ( 0.000 1.324 0.000) 1.324 2.775 ( 0.000 0.277 0.000) 0.277 2.800 ( 0.000 -0.294 0.000) 0.294 2.802 ( 0.000 0.243 0.000) 0.243 2.804 ( 0.000 0.564 0.000) 0.564 2.929 ( 0.000 2.405 0.000) 2.405 2.936 ( 0.000 2.680 0.000) 2.680 2.986 ( 0.000 0.881 0.000) 0.881 3.021 ( 0.000 -0.237 0.000) 0.237 3.032 ( 0.000 1.530 0.000) 1.530 3.046 ( 0.000 -2.594 0.000) 2.594 3.062 ( 0.000 -1.440 0.000) 1.440 3.090 ( 0.000 -0.767 0.000) 0.767 3.159 ( 0.000 0.414 0.000) 0.414 3.169 ( 0.000 -0.508 0.000) 0.508 3.179 ( 0.000 -1.529 0.000) 1.529 3.216 ( 0.000 -6.098 0.000) 6.098 3.224 ( 0.000 1.707 0.000) 1.707 3.246 ( 0.000 -1.943 0.000) 1.943 3.250 ( 0.000 1.103 0.000) 1.103 3.253 ( 0.000 -4.945 0.000) 4.945 3.341 ( 0.000 -0.117 0.000) 0.117 3.352 ( 0.000 0.838 0.000) 0.838 3.367 ( 0.000 -2.111 0.000) 2.111 3.405 ( 0.000 -0.469 0.000) 0.469 3.415 ( 0.000 3.792 0.000) 3.792 3.496 ( 0.000 3.291 0.000) 3.291 3.510 ( 0.000 1.994 0.000) 1.994 3.521 ( 0.000 -1.170 0.000) 1.170 3.580 ( 0.000 4.875 0.000) 4.875 3.607 ( 0.000 -1.207 0.000) 1.207 3.618 ( 0.000 3.332 0.000) 3.332 3.634 ( 0.000 1.404 0.000) 1.404 3.668 ( 0.000 1.811 0.000) 1.811 3.676 ( 0.000 2.916 0.000) 2.916 3.712 ( 0.000 -0.731 0.000) 0.731 3.715 ( 0.000 -2.464 0.000) 2.464 3.718 ( 0.000 -0.054 0.000) 0.054 3.730 ( 0.000 0.538 0.000) 0.538 3.743 ( 0.000 0.482 0.000) 0.482 3.747 ( 0.000 -2.657 0.000) 2.657 3.750 ( 0.000 0.421 0.000) 0.421 3.778 ( 0.000 -1.837 0.000) 1.837 3.779 ( 0.000 -1.755 0.000) 1.755 3.837 ( 0.000 -3.206 0.000) 3.206 4.009 ( 0.000 1.429 0.000) 1.429 4.015 ( 0.000 3.930 0.000) 3.930 4.084 ( 0.000 -0.782 0.000) 0.782 4.125 ( 0.000 3.040 0.000) 3.040 4.130 ( 0.000 1.247 0.000) 1.247 4.145 ( 0.000 0.301 0.000) 0.301 4.173 ( 0.000 1.569 0.000) 1.569 4.241 ( 0.000 -4.399 0.000) 4.399 4.265 ( 0.000 2.013 0.000) 2.013 4.343 ( 0.000 2.116 0.000) 2.116 4.352 ( 0.000 -0.361 0.000) 0.361 4.369 ( 0.000 1.120 0.000) 1.120 4.486 ( 0.000 -2.260 0.000) 2.260 4.487 ( 0.000 -3.614 0.000) 3.614 4.517 ( 0.000 -2.430 0.000) 2.430 4.610 ( 0.000 -5.503 0.000) 5.503 ======================= Grid point 16 (12/42) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.152 ( -0.305 1.788 0.000) 1.814 1.152 ( 0.305 1.788 0.000) 1.814 1.193 ( -0.416 -0.412 0.000) 0.586 1.193 ( 0.416 -0.412 0.000) 0.586 1.236 ( -0.340 4.718 0.000) 4.730 1.236 ( 0.340 4.718 0.000) 4.730 1.303 ( -1.271 3.856 0.000) 4.060 1.303 ( 1.271 3.856 0.000) 4.060 1.333 ( -0.663 1.718 0.000) 1.842 1.333 ( 0.663 1.718 0.000) 1.842 1.350 ( -1.464 3.620 0.000) 3.904 1.350 ( 1.464 3.620 0.000) 3.904 1.420 ( -0.188 -0.175 0.000) 0.257 1.420 ( 0.188 -0.175 0.000) 0.257 1.449 ( -0.367 1.163 0.000) 1.219 1.449 ( 0.367 1.163 0.000) 1.219 1.479 ( -2.042 2.171 0.000) 2.980 1.479 ( 2.042 2.171 0.000) 2.980 1.488 ( -2.364 -1.029 0.000) 2.579 1.488 ( 2.364 -1.029 0.000) 2.579 1.553 ( -0.265 6.972 0.000) 6.977 1.553 ( 0.265 6.972 0.000) 6.977 1.610 ( -1.347 5.932 0.000) 6.083 1.610 ( 1.347 5.932 0.000) 6.083 1.726 ( -1.040 3.254 0.000) 3.416 1.726 ( 1.040 3.254 0.000) 3.416 1.749 ( -2.358 -0.752 0.000) 2.475 1.749 ( 2.358 -0.752 0.000) 2.475 1.772 ( -0.502 3.034 0.000) 3.075 1.772 ( 0.502 3.034 0.000) 3.075 1.841 ( -1.568 0.058 0.000) 1.569 1.841 ( 1.568 0.058 0.000) 1.569 1.882 ( -1.485 -0.578 0.000) 1.593 1.882 ( 1.485 -0.578 0.000) 1.593 1.920 ( -0.585 -3.519 0.000) 3.567 1.920 ( 0.585 -3.519 0.000) 3.567 2.063 ( -0.016 3.255 0.000) 3.255 2.063 ( 0.016 3.255 0.000) 3.255 2.161 ( -0.590 1.251 0.000) 1.384 2.161 ( 0.590 1.251 0.000) 1.384 2.234 ( -2.599 1.123 0.000) 2.831 2.234 ( 2.599 1.123 0.000) 2.831 2.281 ( -0.340 -1.207 0.000) 1.254 2.281 ( 0.340 -1.207 0.000) 1.254 2.457 ( -1.972 3.543 0.000) 4.055 2.457 ( 1.972 3.543 0.000) 4.055 2.514 ( -2.795 1.013 0.000) 2.973 2.514 ( 2.795 1.013 0.000) 2.973 2.785 ( -0.860 0.399 0.000) 0.948 2.785 ( 0.860 0.399 0.000) 0.948 2.804 ( -0.250 -0.008 0.000) 0.250 2.804 ( 0.250 -0.008 0.000) 0.250 2.939 ( -0.621 2.608 0.000) 2.680 2.939 ( 0.621 2.608 0.000) 2.680 3.015 ( -2.391 -0.510 0.000) 2.445 3.015 ( 2.391 -0.510 0.000) 2.445 3.035 ( -0.463 0.675 0.000) 0.819 3.035 ( 0.463 0.675 0.000) 0.819 3.070 ( -0.930 -0.982 0.000) 1.353 3.070 ( 0.930 -0.982 0.000) 1.353 3.178 ( -0.868 -0.649 0.000) 1.084 3.178 ( 0.868 -0.649 0.000) 1.084 3.195 ( -1.079 -1.137 0.000) 1.567 3.195 ( 1.079 -1.137 0.000) 1.567 3.226 ( -1.261 -0.990 0.000) 1.603 3.226 ( 1.261 -0.990 0.000) 1.603 3.259 ( -0.967 -5.773 0.000) 5.854 3.259 ( 0.967 -5.773 0.000) 5.854 3.367 ( -1.523 3.197 0.000) 3.541 3.367 ( 1.523 3.197 0.000) 3.541 3.396 ( -1.964 1.272 0.000) 2.340 3.396 ( 1.964 1.272 0.000) 2.340 3.422 ( -4.474 1.091 0.000) 4.605 3.422 ( 4.474 1.091 0.000) 4.605 3.502 ( -0.840 -1.524 0.000) 1.740 3.502 ( 0.840 -1.524 0.000) 1.740 3.601 ( -0.815 2.868 0.000) 2.981 3.601 ( 0.815 2.868 0.000) 2.981 3.626 ( -0.472 2.353 0.000) 2.400 3.626 ( 0.472 2.353 0.000) 2.400 3.662 ( -0.455 1.764 0.000) 1.821 3.662 ( 0.455 1.764 0.000) 1.821 3.714 ( -0.043 -0.366 0.000) 0.369 3.714 ( 0.043 -0.366 0.000) 0.369 3.723 ( -0.281 -0.019 0.000) 0.282 3.723 ( 0.281 -0.019 0.000) 0.282 3.744 ( -0.499 -0.223 0.000) 0.547 3.744 ( 0.499 -0.223 0.000) 0.547 3.763 ( -0.716 -0.651 0.000) 0.967 3.763 ( 0.716 -0.651 0.000) 0.967 3.823 ( -1.528 -3.225 0.000) 3.569 3.823 ( 1.528 -3.225 0.000) 3.569 4.045 ( -2.393 2.193 0.000) 3.245 4.045 ( 2.393 2.193 0.000) 3.245 4.086 ( -4.428 0.438 0.000) 4.450 4.086 ( 4.428 0.438 0.000) 4.450 4.126 ( -2.261 1.296 0.000) 2.607 4.126 ( 2.261 1.296 0.000) 2.607 4.184 ( -0.296 -0.250 0.000) 0.387 4.184 ( 0.296 -0.250 0.000) 0.387 4.316 ( -2.509 2.322 0.000) 3.418 4.316 ( 2.509 2.322 0.000) 3.418 4.377 ( -3.241 -1.511 0.000) 3.576 4.377 ( 3.241 -1.511 0.000) 3.576 4.468 ( -4.269 -1.462 0.000) 4.512 4.468 ( 4.269 -1.462 0.000) 4.512 4.576 ( -3.069 -4.715 0.000) 5.626 4.576 ( 3.069 -4.715 0.000) 5.626 ======================= Grid point 18 (13/42) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.171 ( 0.000 -1.360 0.000) 1.360 1.171 ( 0.000 1.360 0.000) 1.360 1.173 ( 0.000 -0.655 0.000) 0.655 1.173 ( 0.000 0.655 0.000) 0.655 1.319 ( 0.000 -2.479 0.000) 2.479 1.319 ( 0.000 2.479 0.000) 2.479 1.319 ( 0.000 -0.033 0.000) 0.033 1.319 ( 0.000 0.033 0.000) 0.033 1.354 ( 0.000 -2.127 0.000) 2.127 1.354 ( 0.000 2.127 0.000) 2.127 1.373 ( 0.000 -0.080 0.000) 0.080 1.373 ( 0.000 0.080 0.000) 0.080 1.401 ( 0.000 -1.985 0.000) 1.985 1.401 ( 0.000 1.985 0.000) 1.985 1.463 ( 0.000 -1.861 0.000) 1.861 1.463 ( 0.000 1.861 0.000) 1.861 1.474 ( 0.000 -1.119 0.000) 1.119 1.474 ( 0.000 1.119 0.000) 1.119 1.509 ( 0.000 -0.959 0.000) 0.959 1.509 ( 0.000 0.959 0.000) 0.959 1.661 ( 0.000 -1.483 0.000) 1.483 1.661 ( 0.000 1.483 0.000) 1.483 1.668 ( 0.000 -3.092 0.000) 3.092 1.668 ( 0.000 3.092 0.000) 3.092 1.749 ( 0.000 -8.528 0.000) 8.528 1.749 ( 0.000 8.528 0.000) 8.528 1.766 ( 0.000 -3.088 0.000) 3.088 1.766 ( 0.000 3.088 0.000) 3.088 1.779 ( 0.000 -3.396 0.000) 3.396 1.779 ( 0.000 3.396 0.000) 3.396 1.790 ( 0.000 -1.494 0.000) 1.494 1.790 ( 0.000 1.494 0.000) 1.494 1.883 ( 0.000 -0.580 0.000) 0.580 1.883 ( 0.000 0.580 0.000) 0.580 1.892 ( 0.000 -0.283 0.000) 0.283 1.892 ( 0.000 0.283 0.000) 0.283 2.134 ( 0.000 -2.995 0.000) 2.995 2.134 ( 0.000 2.995 0.000) 2.995 2.146 ( 0.000 -3.716 0.000) 3.716 2.146 ( 0.000 3.716 0.000) 3.716 2.247 ( 0.000 -2.388 0.000) 2.388 2.247 ( 0.000 2.388 0.000) 2.388 2.275 ( 0.000 -0.476 0.000) 0.476 2.275 ( 0.000 0.476 0.000) 0.476 2.472 ( 0.000 -1.050 0.000) 1.050 2.472 ( 0.000 1.050 0.000) 1.050 2.549 ( 0.000 -1.615 0.000) 1.615 2.549 ( 0.000 1.615 0.000) 1.615 2.786 ( 0.000 -0.870 0.000) 0.870 2.786 ( 0.000 0.870 0.000) 0.870 2.807 ( 0.000 -0.158 0.000) 0.158 2.807 ( 0.000 0.158 0.000) 0.158 2.983 ( 0.000 -3.115 0.000) 3.115 2.983 ( 0.000 3.115 0.000) 3.115 2.992 ( 0.000 -2.624 0.000) 2.624 2.992 ( 0.000 2.624 0.000) 2.624 3.018 ( 0.000 -2.398 0.000) 2.398 3.018 ( 0.000 2.398 0.000) 2.398 3.061 ( 0.000 -2.011 0.000) 2.011 3.061 ( 0.000 2.011 0.000) 2.011 3.161 ( 0.000 -0.155 0.000) 0.155 3.161 ( 0.000 0.155 0.000) 0.155 3.161 ( 0.000 -0.138 0.000) 0.138 3.161 ( 0.000 0.138 0.000) 0.138 3.212 ( 0.000 -0.679 0.000) 0.679 3.212 ( 0.000 0.679 0.000) 0.679 3.256 ( 0.000 -1.190 0.000) 1.190 3.256 ( 0.000 1.190 0.000) 1.190 3.347 ( 0.000 -0.173 0.000) 0.173 3.347 ( 0.000 0.173 0.000) 0.173 3.384 ( 0.000 -1.664 0.000) 1.664 3.384 ( 0.000 1.664 0.000) 1.664 3.477 ( 0.000 -2.709 0.000) 2.709 3.477 ( 0.000 2.709 0.000) 2.709 3.538 ( 0.000 -0.277 0.000) 0.277 3.538 ( 0.000 0.277 0.000) 0.277 3.615 ( 0.000 -1.376 0.000) 1.376 3.615 ( 0.000 1.376 0.000) 1.376 3.652 ( 0.000 -2.091 0.000) 2.091 3.652 ( 0.000 2.091 0.000) 2.091 3.674 ( 0.000 -0.441 0.000) 0.441 3.674 ( 0.000 0.441 0.000) 0.441 3.705 ( 0.000 -0.017 0.000) 0.017 3.705 ( 0.000 0.017 0.000) 0.017 3.721 ( 0.000 -0.254 0.000) 0.254 3.721 ( 0.000 0.254 0.000) 0.254 3.746 ( 0.000 -1.262 0.000) 1.262 3.746 ( 0.000 1.262 0.000) 1.262 3.772 ( 0.000 -0.239 0.000) 0.239 3.772 ( 0.000 0.239 0.000) 0.239 3.781 ( 0.000 -2.398 0.000) 2.398 3.781 ( 0.000 2.398 0.000) 2.398 4.047 ( 0.000 -2.419 0.000) 2.419 4.047 ( 0.000 2.419 0.000) 2.419 4.111 ( 0.000 -5.369 0.000) 5.369 4.111 ( 0.000 5.369 0.000) 5.369 4.156 ( 0.000 -1.776 0.000) 1.776 4.156 ( 0.000 1.776 0.000) 1.776 4.172 ( 0.000 -1.523 0.000) 1.523 4.172 ( 0.000 1.523 0.000) 1.523 4.322 ( 0.000 -3.008 0.000) 3.008 4.322 ( 0.000 3.008 0.000) 3.008 4.390 ( 0.000 -1.415 0.000) 1.415 4.390 ( 0.000 1.415 0.000) 1.415 4.441 ( 0.000 -0.904 0.000) 0.904 4.441 ( 0.000 0.904 0.000) 0.904 4.519 ( 0.000 -3.080 0.000) 3.080 4.519 ( 0.000 3.080 0.000) 3.080 ======================= Grid point 20 (14/42) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.173 ( -0.068 -1.035 0.000) 1.037 1.173 ( 0.068 -1.035 0.000) 1.037 1.173 ( -0.068 1.035 0.000) 1.037 1.173 ( 0.068 1.035 0.000) 1.037 1.320 ( -0.493 -2.928 0.000) 2.969 1.320 ( 0.493 -2.928 0.000) 2.969 1.320 ( -0.493 2.928 0.000) 2.969 1.320 ( 0.493 2.928 0.000) 2.969 1.359 ( -0.388 -1.112 0.000) 1.177 1.359 ( 0.388 -1.112 0.000) 1.177 1.359 ( -0.388 1.112 0.000) 1.177 1.359 ( 0.388 1.112 0.000) 1.177 1.436 ( -1.597 -2.220 0.000) 2.735 1.436 ( 1.597 -2.220 0.000) 2.735 1.436 ( -1.597 2.220 0.000) 2.735 1.436 ( 1.597 2.220 0.000) 2.735 1.497 ( -1.402 -1.164 0.000) 1.822 1.497 ( 1.402 -1.164 0.000) 1.822 1.497 ( -1.402 1.164 0.000) 1.822 1.497 ( 1.402 1.164 0.000) 1.822 1.665 ( -0.293 -3.502 0.000) 3.514 1.665 ( 0.293 -3.502 0.000) 3.514 1.665 ( -0.293 3.502 0.000) 3.514 1.665 ( 0.293 3.502 0.000) 3.514 1.756 ( -0.622 -4.776 0.000) 4.816 1.756 ( 0.622 -4.776 0.000) 4.816 1.756 ( -0.622 4.776 0.000) 4.816 1.756 ( 0.622 4.776 0.000) 4.816 1.786 ( -0.393 -2.161 0.000) 2.197 1.786 ( 0.393 -2.161 0.000) 2.197 1.786 ( -0.393 2.161 0.000) 2.197 1.786 ( 0.393 2.161 0.000) 2.197 1.884 ( -0.316 -0.446 0.000) 0.547 1.884 ( 0.316 -0.446 0.000) 0.547 1.884 ( -0.316 0.446 0.000) 0.547 1.884 ( 0.316 0.446 0.000) 0.547 2.139 ( -0.459 -3.250 0.000) 3.282 2.139 ( 0.459 -3.250 0.000) 3.282 2.139 ( -0.459 3.250 0.000) 3.282 2.139 ( 0.459 3.250 0.000) 3.282 2.255 ( -1.075 -1.207 0.000) 1.616 2.255 ( 1.075 -1.207 0.000) 1.616 2.255 ( -1.075 1.207 0.000) 1.616 2.255 ( 1.075 1.207 0.000) 1.616 2.508 ( -2.735 -1.545 0.000) 3.141 2.508 ( 2.735 -1.545 0.000) 3.141 2.508 ( -2.735 1.545 0.000) 3.141 2.508 ( 2.735 1.545 0.000) 3.141 2.796 ( -0.740 -0.640 0.000) 0.978 2.796 ( 0.740 -0.640 0.000) 0.978 2.796 ( -0.740 0.640 0.000) 0.978 2.796 ( 0.740 0.640 0.000) 0.978 2.991 ( -0.587 -2.398 0.000) 2.469 2.991 ( 0.587 -2.398 0.000) 2.469 2.991 ( -0.587 2.398 0.000) 2.469 2.991 ( 0.587 2.398 0.000) 2.469 3.042 ( -1.763 -0.730 0.000) 1.908 3.042 ( -1.763 0.730 0.000) 1.908 3.042 ( 1.763 -0.730 0.000) 1.909 3.042 ( 1.763 0.730 0.000) 1.908 3.172 ( -0.195 -0.530 0.000) 0.565 3.172 ( 0.195 -0.530 0.000) 0.565 3.172 ( -0.195 0.530 0.000) 0.565 3.172 ( 0.195 0.530 0.000) 0.565 3.215 ( -1.519 -0.214 0.000) 1.534 3.215 ( -1.519 0.214 0.000) 1.534 3.215 ( 1.519 -0.214 0.000) 1.534 3.215 ( 1.519 0.214 0.000) 1.534 3.415 ( -0.089 -0.406 0.000) 0.416 3.415 ( 0.089 -0.406 0.000) 0.416 3.415 ( -0.089 0.406 0.000) 0.416 3.415 ( 0.089 0.406 0.000) 0.416 3.452 ( -3.084 -2.565 0.000) 4.012 3.452 ( 3.084 -2.565 0.000) 4.012 3.452 ( -3.084 2.565 0.000) 4.012 3.452 ( 3.084 2.565 0.000) 4.012 3.633 ( -1.108 -1.608 0.000) 1.952 3.633 ( 1.108 -1.608 0.000) 1.952 3.633 ( -1.108 1.608 0.000) 1.952 3.633 ( 1.108 1.608 0.000) 1.952 3.702 ( -0.448 -1.292 0.000) 1.367 3.702 ( 0.448 -1.292 0.000) 1.367 3.702 ( -0.448 1.292 0.000) 1.367 3.702 ( 0.448 1.292 0.000) 1.367 3.739 ( -0.995 -2.095 0.000) 2.319 3.739 ( 0.995 -2.095 0.000) 2.319 3.739 ( -0.995 2.095 0.000) 2.319 3.739 ( 0.995 2.095 0.000) 2.319 3.775 ( -0.398 -1.424 0.000) 1.478 3.775 ( 0.398 -1.424 0.000) 1.478 3.775 ( -0.398 1.424 0.000) 1.478 3.775 ( 0.398 1.424 0.000) 1.478 4.079 ( -2.508 -1.238 0.000) 2.797 4.079 ( -2.508 1.238 0.000) 2.797 4.079 ( 2.508 -1.238 0.000) 2.797 4.079 ( 2.508 1.238 0.000) 2.797 4.159 ( -0.690 -1.954 0.000) 2.072 4.159 ( 0.690 -1.954 0.000) 2.072 4.159 ( -0.690 1.954 0.000) 2.072 4.159 ( 0.690 1.954 0.000) 2.072 4.349 ( -2.156 -1.304 0.000) 2.520 4.349 ( 2.156 -1.304 0.000) 2.520 4.349 ( -2.156 1.304 0.000) 2.520 4.349 ( 2.156 1.304 0.000) 2.520 4.490 ( -2.515 -3.601 0.000) 4.392 4.490 ( 2.515 -3.601 0.000) 4.392 4.490 ( -2.515 3.601 0.000) 4.392 4.490 ( 2.515 3.601 0.000) 4.392 ======================= Grid point 39 (15/42) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.266 ( 0.000 0.000 13.472) 13.472 0.300 ( 0.000 0.000 14.835) 14.835 0.308 ( 0.000 0.000 15.585) 15.585 0.447 ( 0.000 0.000 -4.869) 4.869 0.587 ( 0.000 0.000 -7.997) 7.997 0.620 ( 0.000 0.000 6.751) 6.751 0.721 ( 0.000 0.000 -1.597) 1.597 0.750 ( 0.000 0.000 -10.352) 10.352 0.783 ( 0.000 0.000 -6.072) 6.072 0.899 ( 0.000 0.000 -6.854) 6.854 0.943 ( 0.000 0.000 -9.244) 9.244 1.010 ( 0.000 0.000 -11.402) 11.402 1.039 ( 0.000 0.000 -2.606) 2.606 1.082 ( 0.000 0.000 1.093) 1.093 1.138 ( 0.000 0.000 -4.993) 4.993 1.149 ( 0.000 0.000 2.184) 2.184 1.168 ( 0.000 0.000 -4.884) 4.884 1.169 ( 0.000 0.000 -3.922) 3.922 1.248 ( 0.000 0.000 -2.824) 2.824 1.266 ( 0.000 0.000 -2.807) 2.807 1.318 ( 0.000 0.000 4.168) 4.168 1.321 ( 0.000 0.000 -2.445) 2.445 1.328 ( 0.000 0.000 4.486) 4.486 1.352 ( 0.000 0.000 2.082) 2.082 1.376 ( 0.000 0.000 -2.536) 2.536 1.391 ( 0.000 0.000 6.159) 6.159 1.416 ( 0.000 0.000 2.526) 2.526 1.481 ( 0.000 0.000 3.057) 3.057 1.499 ( 0.000 0.000 -0.318) 0.318 1.521 ( 0.000 0.000 5.285) 5.285 1.604 ( 0.000 0.000 -1.278) 1.278 1.635 ( 0.000 0.000 7.374) 7.374 1.642 ( 0.000 0.000 6.114) 6.114 1.650 ( 0.000 0.000 -2.108) 2.108 1.765 ( 0.000 0.000 -0.243) 0.243 1.770 ( 0.000 0.000 -0.115) 0.115 1.800 ( 0.000 0.000 4.714) 4.714 1.833 ( 0.000 0.000 -6.002) 6.002 1.923 ( 0.000 0.000 -3.122) 3.122 1.986 ( 0.000 0.000 -0.446) 0.446 2.030 ( 0.000 0.000 0.108) 0.108 2.034 ( 0.000 0.000 1.314) 1.314 2.117 ( 0.000 0.000 -0.530) 0.530 2.139 ( 0.000 0.000 -0.355) 0.355 2.363 ( 0.000 0.000 4.184) 4.184 2.426 ( 0.000 0.000 3.213) 3.213 2.498 ( 0.000 0.000 -0.349) 0.349 2.519 ( 0.000 0.000 -1.892) 1.892 2.634 ( 0.000 0.000 -0.200) 0.200 2.638 ( 0.000 0.000 -0.244) 0.244 2.657 ( 0.000 0.000 0.390) 0.390 2.660 ( 0.000 0.000 0.190) 0.190 2.920 ( 0.000 0.000 -0.087) 0.087 3.004 ( 0.000 0.000 -3.023) 3.023 3.027 ( 0.000 0.000 4.030) 4.030 3.029 ( 0.000 0.000 0.392) 0.392 3.038 ( 0.000 0.000 0.407) 0.407 3.050 ( 0.000 0.000 -0.398) 0.398 3.056 ( 0.000 0.000 -0.104) 0.104 3.061 ( 0.000 0.000 1.117) 1.117 3.091 ( 0.000 0.000 -0.208) 0.208 3.095 ( 0.000 0.000 -0.065) 0.065 3.123 ( 0.000 0.000 -2.369) 2.369 3.141 ( 0.000 0.000 -0.146) 0.146 3.143 ( 0.000 0.000 -0.217) 0.217 3.148 ( 0.000 0.000 -1.109) 1.109 3.185 ( 0.000 0.000 -3.750) 3.750 3.226 ( 0.000 0.000 -3.157) 3.157 3.234 ( 0.000 0.000 1.506) 1.506 3.296 ( 0.000 0.000 -1.130) 1.130 3.351 ( 0.000 0.000 -0.346) 0.346 3.352 ( 0.000 0.000 -0.369) 0.369 3.354 ( 0.000 0.000 -0.465) 0.465 3.355 ( 0.000 0.000 -0.475) 0.475 3.372 ( 0.000 0.000 0.684) 0.684 3.397 ( 0.000 0.000 0.652) 0.652 3.415 ( 0.000 0.000 0.376) 0.376 3.417 ( 0.000 0.000 0.257) 0.257 3.417 ( 0.000 0.000 0.318) 0.318 3.420 ( 0.000 0.000 0.272) 0.272 3.446 ( 0.000 0.000 1.318) 1.318 3.447 ( 0.000 0.000 1.877) 1.877 3.522 ( 0.000 0.000 3.262) 3.262 3.602 ( 0.000 0.000 0.169) 0.169 3.664 ( 0.000 0.000 2.065) 2.065 3.692 ( 0.000 0.000 -1.454) 1.454 3.692 ( 0.000 0.000 1.803) 1.803 3.726 ( 0.000 0.000 -1.456) 1.456 3.730 ( 0.000 0.000 -2.328) 2.328 3.796 ( 0.000 0.000 1.229) 1.229 3.884 ( 0.000 0.000 2.784) 2.784 4.013 ( 0.000 0.000 2.188) 2.188 4.041 ( 0.000 0.000 -4.083) 4.083 4.096 ( 0.000 0.000 -6.238) 6.238 4.232 ( 0.000 0.000 -0.627) 0.627 4.252 ( 0.000 0.000 2.650) 2.650 4.292 ( 0.000 0.000 -1.970) 1.970 4.351 ( 0.000 0.000 1.406) 1.406 4.386 ( 0.000 0.000 -1.853) 1.853 4.422 ( 0.000 0.000 -2.324) 2.324 4.463 ( 0.000 0.000 2.233) 2.233 4.565 ( 0.000 0.000 -0.867) 0.867 4.579 ( 0.000 0.000 -0.651) 0.651 4.584 ( 0.000 0.000 -1.111) 1.111 4.795 ( 0.000 0.000 1.039) 1.039 4.840 ( 0.000 0.000 -0.533) 0.533 4.850 ( 0.000 0.000 2.676) 2.676 4.886 ( 0.000 0.000 0.601) 0.601 ======================= Grid point 40 (16/42) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.233 ( -13.584 0.000 -2.351) 13.786 0.233 ( 13.584 0.000 -2.351) 13.786 0.440 ( -9.859 0.000 9.650) 13.796 0.440 ( 9.859 0.000 9.650) 13.796 0.641 ( -3.487 0.000 -10.596) 11.155 0.641 ( 3.487 0.000 -10.596) 11.155 0.745 ( -17.500 0.000 7.430) 19.012 0.745 ( 17.500 0.000 7.430) 19.012 0.863 ( -6.773 0.000 -3.955) 7.843 0.863 ( 6.773 0.000 -3.955) 7.843 0.935 ( -6.875 0.000 -3.656) 7.786 0.935 ( 6.875 0.000 -3.656) 7.786 1.049 ( -1.605 0.000 -2.262) 2.773 1.049 ( 1.605 0.000 -2.262) 2.773 1.083 ( -7.313 0.000 -9.406) 11.914 1.083 ( 7.313 0.000 -9.406) 11.914 1.159 ( -0.695 0.000 -1.059) 1.267 1.159 ( 0.695 0.000 -1.059) 1.267 1.253 ( -0.850 0.000 -3.211) 3.322 1.253 ( 0.850 0.000 -3.211) 3.322 1.323 ( -0.725 0.000 2.623) 2.722 1.323 ( 0.725 0.000 2.623) 2.722 1.350 ( -1.968 0.000 -2.074) 2.860 1.350 ( 1.968 0.000 -2.074) 2.860 1.375 ( -1.323 0.000 2.196) 2.563 1.375 ( 1.323 0.000 2.196) 2.563 1.472 ( -1.606 0.000 0.306) 1.635 1.472 ( 1.606 0.000 0.306) 1.635 1.560 ( -3.585 0.000 1.751) 3.989 1.560 ( 3.585 0.000 1.751) 3.989 1.639 ( -0.266 0.000 6.676) 6.681 1.639 ( 0.266 0.000 6.676) 6.681 1.640 ( -5.227 0.000 -0.286) 5.235 1.640 ( 5.227 0.000 -0.286) 5.235 1.767 ( -0.190 0.000 -0.173) 0.257 1.767 ( 0.190 0.000 -0.173) 0.257 1.775 ( -3.332 0.000 2.062) 3.919 1.775 ( 3.332 0.000 2.062) 3.919 1.959 ( -5.837 0.000 -0.392) 5.850 1.959 ( 5.837 0.000 -0.392) 5.850 2.037 ( -0.678 0.000 1.398) 1.553 2.037 ( 0.678 0.000 1.398) 1.553 2.124 ( -1.075 0.000 -1.863) 2.151 2.124 ( 1.075 0.000 -1.863) 2.151 2.376 ( -1.725 0.000 2.032) 2.666 2.376 ( 1.725 0.000 2.032) 2.666 2.517 ( -0.673 0.000 0.152) 0.690 2.517 ( 0.673 0.000 0.152) 0.690 2.636 ( -0.131 0.000 -0.182) 0.224 2.636 ( 0.131 0.000 -0.182) 0.224 2.658 ( -0.122 0.000 0.249) 0.277 2.658 ( 0.122 0.000 0.249) 0.277 2.949 ( -2.671 0.000 0.247) 2.683 2.949 ( 2.671 0.000 0.247) 2.683 3.033 ( -0.304 0.000 0.378) 0.485 3.033 ( 0.304 0.000 0.378) 0.485 3.055 ( -0.204 0.000 -0.276) 0.343 3.055 ( 0.204 0.000 -0.276) 0.343 3.067 ( -2.672 0.000 -2.695) 3.795 3.067 ( 2.672 0.000 -2.695) 3.795 3.093 ( -0.133 0.000 -0.067) 0.149 3.093 ( 0.133 0.000 -0.067) 0.149 3.113 ( -2.774 0.000 -0.611) 2.840 3.113 ( 2.774 0.000 -0.611) 2.840 3.142 ( -0.073 0.000 -0.201) 0.214 3.142 ( 0.073 0.000 -0.201) 0.214 3.205 ( -0.987 0.000 -1.182) 1.540 3.205 ( 0.987 0.000 -1.182) 1.540 3.280 ( -2.180 0.000 -2.337) 3.196 3.280 ( 2.180 0.000 -2.337) 3.196 3.351 ( -0.053 0.000 -0.357) 0.361 3.351 ( 0.053 0.000 -0.357) 0.361 3.355 ( -0.035 0.000 -0.476) 0.477 3.355 ( 0.035 0.000 -0.476) 0.477 3.371 ( -0.748 0.000 0.712) 1.033 3.371 ( 0.748 0.000 0.712) 1.033 3.416 ( -0.063 0.000 0.355) 0.361 3.416 ( 0.063 0.000 0.355) 0.361 3.419 ( -0.088 0.000 0.259) 0.274 3.419 ( 0.088 0.000 0.259) 0.274 3.441 ( -0.307 0.000 2.489) 2.508 3.441 ( 0.307 0.000 2.489) 2.508 3.546 ( -2.720 0.000 4.815) 5.530 3.546 ( 2.720 0.000 4.815) 5.530 3.656 ( -3.116 0.000 -0.287) 3.129 3.656 ( 3.116 0.000 -0.287) 3.129 3.728 ( -0.174 0.000 -1.703) 1.712 3.728 ( 0.174 0.000 -1.703) 1.712 3.760 ( -3.192 0.000 1.490) 3.523 3.760 ( 3.192 0.000 1.490) 3.523 3.970 ( -3.337 0.000 -4.083) 5.273 3.970 ( 3.337 0.000 -4.083) 5.273 4.072 ( -0.727 0.000 0.325) 0.796 4.072 ( 0.727 0.000 0.325) 0.796 4.272 ( -0.833 0.000 -1.351) 1.587 4.272 ( 0.833 0.000 -1.351) 1.587 4.336 ( -0.725 0.000 -0.576) 0.926 4.336 ( 0.725 0.000 -0.576) 0.926 4.377 ( -3.779 0.000 -3.724) 5.306 4.377 ( 3.779 0.000 -3.724) 5.306 4.542 ( -3.971 0.000 0.749) 4.041 4.542 ( 3.971 0.000 0.749) 4.041 4.610 ( -1.577 0.000 0.274) 1.600 4.610 ( 1.577 0.000 0.274) 1.600 4.681 ( -1.946 0.000 3.109) 3.668 4.681 ( 1.946 0.000 3.109) 3.668 4.992 ( -1.115 0.000 -3.080) 3.275 4.992 ( 1.115 0.000 -3.080) 3.275 ======================= Grid point 42 (17/42) ======================= q-point: ( 0.00 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.218 ( 0.000 13.836 -0.648) 13.851 0.407 ( 0.000 9.680 8.975) 13.200 0.511 ( 0.000 7.986 -5.704) 9.814 0.606 ( 0.000 2.508 -8.474) 8.837 0.661 ( 0.000 16.657 6.808) 17.994 0.702 ( 0.000 9.025 6.635) 11.202 0.726 ( 0.000 0.654 -12.462) 12.479 0.776 ( 0.000 3.918 1.717) 4.278 0.843 ( 0.000 6.443 -4.446) 7.828 0.929 ( 0.000 3.494 -6.295) 7.200 0.947 ( 0.000 1.461 -10.626) 10.726 1.068 ( 0.000 5.095 -6.622) 8.355 1.098 ( 0.000 5.179 -1.953) 5.535 1.120 ( 0.000 2.452 -1.242) 2.748 1.153 ( 0.000 1.270 -3.973) 4.171 1.197 ( 0.000 3.600 -4.866) 6.053 1.210 ( 0.000 2.144 -1.112) 2.415 1.229 ( 0.000 7.104 -0.956) 7.168 1.255 ( 0.000 3.017 2.031) 3.637 1.279 ( 0.000 2.086 2.000) 2.890 1.340 ( 0.000 2.202 -0.215) 2.212 1.358 ( 0.000 2.412 1.990) 3.128 1.382 ( 0.000 3.650 3.248) 4.885 1.387 ( 0.000 1.487 2.729) 3.108 1.395 ( 0.000 3.562 -0.129) 3.564 1.421 ( 0.000 1.638 3.026) 3.441 1.460 ( 0.000 -0.586 2.370) 2.441 1.460 ( 0.000 5.303 2.053) 5.687 1.500 ( 0.000 0.675 -0.351) 0.761 1.519 ( 0.000 0.113 4.855) 4.856 1.577 ( 0.000 -0.826 0.509) 0.971 1.606 ( 0.000 0.789 2.678) 2.792 1.687 ( 0.000 5.092 4.313) 6.673 1.729 ( 0.000 -2.526 -0.953) 2.700 1.755 ( 0.000 6.206 0.222) 6.210 1.792 ( 0.000 1.742 3.766) 4.149 1.841 ( 0.000 4.107 0.252) 4.115 1.864 ( 0.000 2.851 -5.253) 5.977 1.914 ( 0.000 1.618 -0.298) 1.645 1.974 ( 0.000 -1.281 -0.511) 1.380 2.008 ( 0.000 -1.182 -0.320) 1.224 2.010 ( 0.000 -1.761 1.226) 2.145 2.121 ( 0.000 0.531 -0.428) 0.682 2.130 ( 0.000 -0.135 0.172) 0.218 2.354 ( 0.000 -0.455 2.951) 2.986 2.408 ( 0.000 -1.322 2.996) 3.275 2.466 ( 0.000 -2.337 -1.263) 2.656 2.494 ( 0.000 -2.044 -1.192) 2.366 2.669 ( 0.000 2.812 0.914) 2.956 2.679 ( 0.000 2.075 0.467) 2.127 2.683 ( 0.000 3.323 0.771) 3.412 2.688 ( 0.000 2.491 0.040) 2.492 2.900 ( 0.000 -0.770 -0.053) 0.772 2.954 ( 0.000 -3.391 -2.627) 4.290 2.960 ( 0.000 -2.511 0.964) 2.689 3.002 ( 0.000 -4.146 -1.045) 4.276 3.009 ( 0.000 -1.736 -0.571) 1.827 3.023 ( 0.000 -2.376 -0.574) 2.444 3.050 ( 0.000 -0.119 0.578) 0.590 3.065 ( 0.000 -1.461 -0.585) 1.574 3.099 ( 0.000 3.802 0.850) 3.896 3.127 ( 0.000 3.336 1.153) 3.530 3.158 ( 0.000 1.573 -1.402) 2.107 3.163 ( 0.000 0.191 -1.952) 1.961 3.173 ( 0.000 2.096 0.650) 2.194 3.225 ( 0.000 -0.812 -0.192) 0.834 3.229 ( 0.000 4.052 -0.919) 4.155 3.234 ( 0.000 1.488 -0.675) 1.634 3.281 ( 0.000 3.687 0.629) 3.740 3.290 ( 0.000 1.999 0.376) 2.034 3.316 ( 0.000 -0.604 1.297) 1.430 3.360 ( 0.000 0.475 1.181) 1.273 3.374 ( 0.000 4.064 -1.687) 4.401 3.380 ( 0.000 3.301 0.023) 3.301 3.444 ( 0.000 2.716 0.479) 2.758 3.444 ( 0.000 5.132 -0.710) 5.181 3.444 ( 0.000 3.990 0.113) 3.992 3.449 ( 0.000 5.614 -0.351) 5.625 3.461 ( 0.000 2.241 0.972) 2.443 3.472 ( 0.000 2.914 -0.009) 2.914 3.513 ( 0.000 4.290 1.749) 4.633 3.551 ( 0.000 6.935 1.073) 7.018 3.565 ( 0.000 5.697 3.873) 6.889 3.618 ( 0.000 0.818 -1.049) 1.330 3.702 ( 0.000 0.757 -0.844) 1.134 3.705 ( 0.000 1.923 1.807) 2.639 3.725 ( 0.000 -0.187 -0.816) 0.837 3.765 ( 0.000 6.692 -0.648) 6.723 3.802 ( 0.000 0.691 1.456) 1.612 3.815 ( 0.000 3.538 -5.064) 6.177 3.982 ( 0.000 -2.710 1.810) 3.259 4.032 ( 0.000 4.541 2.357) 5.116 4.056 ( 0.000 -0.179 -2.013) 2.021 4.122 ( 0.000 2.997 -5.475) 6.242 4.203 ( 0.000 -3.245 -2.248) 3.948 4.256 ( 0.000 -4.275 -2.476) 4.941 4.307 ( 0.000 -3.910 1.352) 4.137 4.318 ( 0.000 4.071 -4.705) 6.222 4.329 ( 0.000 -5.456 -0.654) 5.495 4.397 ( 0.000 -1.051 -4.680) 4.796 4.428 ( 0.000 -3.401 1.915) 3.903 4.517 ( 0.000 -4.639 -0.976) 4.741 4.529 ( 0.000 -4.890 0.231) 4.896 4.557 ( 0.000 -2.833 -1.173) 3.066 4.731 ( 0.000 -8.592 1.786) 8.775 4.736 ( 0.000 -5.257 0.627) 5.294 4.782 ( 0.000 -6.299 1.673) 6.517 4.854 ( 0.000 -2.465 -1.574) 2.925 ======================= Grid point 43 (18/42) ======================= q-point: (-0.50 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.345 ( -9.873 11.415 -5.021) 15.905 0.345 ( 9.873 11.415 -5.021) 15.905 0.524 ( -8.029 6.917 7.906) 13.222 0.524 ( 8.029 6.917 7.906) 13.222 0.656 ( -2.242 2.392 -11.411) 11.872 0.656 ( 2.242 2.392 -11.411) 11.872 0.833 ( -7.860 7.240 -1.709) 10.822 0.833 ( 7.860 7.240 -1.709) 10.822 0.921 ( -3.679 7.065 1.596) 8.124 0.921 ( 3.679 7.065 1.596) 8.124 0.998 ( -2.337 5.620 -1.223) 6.208 0.998 ( 2.337 5.620 -1.223) 6.208 1.070 ( -5.412 1.617 -6.904) 8.920 1.070 ( 5.412 1.617 -6.904) 8.920 1.132 ( -1.628 5.090 -3.274) 6.268 1.132 ( 1.628 5.090 -3.274) 6.268 1.208 ( -0.571 4.572 -0.761) 4.670 1.208 ( 0.571 4.572 -0.761) 4.670 1.255 ( -1.602 0.001 -0.820) 1.800 1.255 ( 1.602 0.001 -0.820) 1.800 1.335 ( -2.186 1.812 2.821) 4.002 1.335 ( 2.186 1.812 2.821) 4.002 1.379 ( -1.649 3.466 1.450) 4.102 1.379 ( 1.649 3.466 1.450) 4.102 1.417 ( -0.630 3.052 0.302) 3.131 1.417 ( 0.630 3.052 0.302) 3.131 1.496 ( -0.502 1.132 -0.406) 1.303 1.496 ( 0.502 1.132 -0.406) 1.303 1.529 ( -3.871 -1.005 2.324) 4.626 1.529 ( 3.871 -1.005 2.324) 4.626 1.632 ( -0.963 0.857 1.775) 2.193 1.632 ( 0.963 0.857 1.775) 2.193 1.692 ( -4.667 2.785 3.318) 6.367 1.692 ( 4.667 2.785 3.318) 6.367 1.754 ( -1.845 3.221 1.177) 3.894 1.754 ( 1.845 3.221 1.177) 3.894 1.852 ( -1.221 4.192 -0.596) 4.407 1.852 ( 1.221 4.192 -0.596) 4.407 1.955 ( -3.457 -0.155 -1.448) 3.752 1.955 ( 3.457 -0.155 -1.448) 3.752 2.013 ( -0.279 -1.712 1.570) 2.340 2.013 ( 0.279 -1.712 1.570) 2.340 2.114 ( -1.053 -0.112 -0.898) 1.388 2.114 ( 1.053 -0.112 -0.898) 1.388 2.368 ( -1.496 -0.557 1.958) 2.527 2.368 ( 1.496 -0.557 1.958) 2.527 2.490 ( -0.674 -2.308 -0.184) 2.411 2.490 ( 0.674 -2.308 -0.184) 2.411 2.675 ( -0.403 2.964 0.832) 3.105 2.675 ( 0.403 2.964 0.832) 3.105 2.685 ( -0.220 2.553 0.274) 2.577 2.685 ( 0.220 2.553 0.274) 2.577 2.923 ( -2.146 -1.218 0.023) 2.468 2.923 ( 2.146 -1.218 0.023) 2.468 2.979 ( -1.615 -2.494 -0.509) 3.014 2.979 ( 1.615 -2.494 -0.509) 3.014 3.003 ( -1.035 -3.287 -0.323) 3.461 3.003 ( 1.035 -3.287 -0.323) 3.461 3.069 ( -0.493 -0.565 -1.743) 1.898 3.069 ( 0.493 -0.565 -1.743) 1.898 3.112 ( -0.846 3.083 0.922) 3.328 3.112 ( 0.846 3.083 0.922) 3.328 3.155 ( -0.197 1.258 -1.139) 1.709 3.155 ( 0.197 1.258 -1.139) 1.709 3.188 ( -1.584 1.631 -0.234) 2.286 3.188 ( 1.584 1.631 -0.234) 2.286 3.262 ( -1.779 0.074 0.665) 1.901 3.262 ( 1.779 0.074 0.665) 1.901 3.268 ( -0.655 4.156 0.165) 4.210 3.268 ( 0.655 4.156 0.165) 4.210 3.324 ( -1.631 0.326 -0.251) 1.683 3.324 ( 1.631 0.326 -0.251) 1.683 3.385 ( -0.102 3.644 -0.135) 3.648 3.385 ( 0.102 3.644 -0.135) 3.648 3.442 ( -0.172 5.027 -0.311) 5.039 3.442 ( 0.172 5.027 -0.311) 5.039 3.445 ( -0.109 3.629 0.236) 3.639 3.445 ( 0.109 3.629 0.236) 3.639 3.473 ( -0.255 2.777 0.176) 2.795 3.473 ( 0.255 2.777 0.176) 2.795 3.518 ( -0.906 4.337 1.841) 4.798 3.518 ( 0.906 4.337 1.841) 4.798 3.619 ( -3.825 4.961 2.699) 6.821 3.619 ( 3.825 4.961 2.699) 6.821 3.705 ( -3.106 2.985 -1.752) 4.650 3.705 ( 3.106 2.985 -1.752) 4.650 3.736 ( -2.096 1.886 -1.117) 3.033 3.736 ( 2.096 1.886 -1.117) 3.033 3.798 ( -1.050 3.428 0.308) 3.599 3.798 ( 1.050 3.428 0.308) 3.599 3.990 ( -1.205 0.055 1.114) 1.642 3.990 ( 1.205 0.055 1.114) 1.642 4.077 ( -1.680 0.818 -1.801) 2.595 4.077 ( 1.680 0.818 -1.801) 2.595 4.246 ( -2.433 -3.468 -3.406) 5.435 4.246 ( 2.433 -3.468 -3.406) 5.435 4.304 ( -0.540 -3.040 0.038) 3.088 4.304 ( 0.540 -3.040 0.038) 3.088 4.359 ( -2.445 -1.374 -3.618) 4.578 4.359 ( 2.445 -1.374 -3.618) 4.578 4.495 ( -3.318 -4.707 0.989) 5.844 4.495 ( 3.318 -4.707 0.989) 5.844 4.566 ( -1.733 -4.756 0.665) 5.106 4.566 ( 1.733 -4.756 0.665) 5.106 4.644 ( -3.364 -2.918 1.679) 4.759 4.644 ( 3.364 -2.918 1.679) 4.759 4.901 ( -1.723 -7.572 -2.671) 8.213 4.901 ( 1.723 -7.572 -2.671) 8.213 ======================= Grid point 45 (19/42) ======================= q-point: ( 0.00 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( 0.000 17.740 -6.740) 18.977 0.624 ( 0.000 12.045 1.661) 12.159 0.697 ( 0.000 7.681 -9.008) 11.838 0.718 ( 0.000 12.234 -5.919) 13.591 0.823 ( 0.000 7.987 1.653) 8.157 0.828 ( 0.000 8.863 -7.531) 11.630 0.868 ( 0.000 6.792 1.461) 6.947 0.970 ( 0.000 8.932 -1.854) 9.122 1.007 ( 0.000 9.824 -2.844) 10.228 1.023 ( 0.000 5.602 -4.330) 7.081 1.072 ( 0.000 11.646 -3.008) 12.028 1.144 ( 0.000 2.892 -3.049) 4.203 1.155 ( 0.000 1.560 -0.200) 1.572 1.176 ( 0.000 3.025 -4.167) 5.149 1.235 ( 0.000 5.462 -0.511) 5.486 1.280 ( 0.000 3.591 -0.878) 3.697 1.290 ( 0.000 8.379 4.671) 9.593 1.316 ( 0.000 2.137 0.993) 2.357 1.330 ( 0.000 2.664 -3.204) 4.167 1.347 ( 0.000 -0.453 1.380) 1.452 1.378 ( 0.000 0.645 1.315) 1.464 1.380 ( 0.000 6.510 2.582) 7.003 1.450 ( 0.000 4.959 2.038) 5.362 1.452 ( 0.000 2.978 1.440) 3.308 1.479 ( 0.000 4.530 0.381) 4.547 1.487 ( 0.000 7.294 2.163) 7.608 1.501 ( 0.000 0.569 2.041) 2.119 1.541 ( 0.000 7.585 2.479) 7.980 1.543 ( 0.000 3.223 2.471) 4.062 1.549 ( 0.000 1.478 1.740) 2.284 1.643 ( 0.000 5.523 4.329) 7.018 1.655 ( 0.000 3.573 1.808) 4.004 1.718 ( 0.000 3.834 0.168) 3.838 1.780 ( 0.000 1.682 3.066) 3.497 1.846 ( 0.000 1.640 -0.494) 1.713 1.858 ( 0.000 4.591 3.092) 5.535 1.896 ( 0.000 0.413 -1.529) 1.583 1.921 ( 0.000 3.646 -3.115) 4.795 1.951 ( 0.000 1.999 -1.035) 2.251 1.960 ( 0.000 1.837 -0.356) 1.871 2.009 ( 0.000 3.010 -0.095) 3.012 2.064 ( 0.000 7.847 -3.435) 8.566 2.144 ( 0.000 1.981 -0.262) 1.998 2.163 ( 0.000 3.787 -0.793) 3.869 2.355 ( 0.000 0.562 1.737) 1.826 2.391 ( 0.000 -0.266 2.459) 2.474 2.416 ( 0.000 -2.574 -1.046) 2.779 2.457 ( 0.000 -1.652 -0.667) 1.781 2.719 ( 0.000 2.457 0.939) 2.630 2.728 ( 0.000 2.594 0.791) 2.711 2.735 ( 0.000 2.051 0.116) 2.054 2.748 ( 0.000 2.911 0.791) 3.016 2.911 ( 0.000 -0.783 -0.720) 1.064 2.917 ( 0.000 2.107 -0.663) 2.209 2.943 ( 0.000 -1.832 -0.750) 1.980 2.946 ( 0.000 1.001 0.108) 1.007 2.982 ( 0.000 -1.765 0.502) 1.835 2.990 ( 0.000 -0.160 -1.139) 1.151 3.040 ( 0.000 -1.181 0.320) 1.223 3.065 ( 0.000 1.628 0.004) 1.628 3.161 ( 0.000 0.303 -0.019) 0.304 3.163 ( 0.000 2.678 -0.453) 2.716 3.180 ( 0.000 2.276 0.305) 2.296 3.193 ( 0.000 1.489 -0.633) 1.618 3.203 ( 0.000 -1.101 0.561) 1.236 3.216 ( 0.000 1.902 -0.143) 1.907 3.231 ( 0.000 -0.441 0.602) 0.746 3.250 ( 0.000 -0.328 -1.319) 1.359 3.318 ( 0.000 1.570 0.261) 1.592 3.338 ( 0.000 1.896 -0.749) 2.039 3.367 ( 0.000 2.417 1.312) 2.750 3.397 ( 0.000 3.069 2.685) 4.078 3.408 ( 0.000 -0.134 -0.516) 0.534 3.474 ( 0.000 3.608 -0.979) 3.738 3.483 ( 0.000 1.920 1.318) 2.329 3.487 ( 0.000 0.089 0.944) 0.948 3.516 ( 0.000 2.833 0.885) 2.968 3.532 ( 0.000 4.583 0.268) 4.591 3.552 ( 0.000 3.896 0.159) 3.899 3.562 ( 0.000 4.483 -1.042) 4.602 3.612 ( 0.000 5.920 1.322) 6.066 3.643 ( 0.000 4.072 -0.377) 4.089 3.692 ( 0.000 6.167 0.093) 6.168 3.702 ( 0.000 3.750 -0.376) 3.768 3.721 ( 0.000 0.058 0.358) 0.363 3.738 ( 0.000 6.658 2.784) 7.216 3.756 ( 0.000 2.881 -0.133) 2.884 3.814 ( 0.000 0.253 1.634) 1.654 3.843 ( 0.000 -0.897 -1.669) 1.895 3.895 ( 0.000 2.442 0.683) 2.535 3.912 ( 0.000 -1.324 -0.723) 1.508 4.007 ( 0.000 -5.471 -0.759) 5.523 4.046 ( 0.000 -1.280 3.627) 3.846 4.098 ( 0.000 -8.630 -1.452) 8.751 4.125 ( 0.000 -3.548 -1.454) 3.835 4.145 ( 0.000 -5.206 0.403) 5.222 4.225 ( 0.000 -5.191 0.354) 5.203 4.230 ( 0.000 -4.040 1.619) 4.353 4.269 ( 0.000 -5.464 -1.499) 5.666 4.346 ( 0.000 -3.171 -0.375) 3.193 4.359 ( 0.000 -6.569 -1.572) 6.755 4.429 ( 0.000 -4.072 0.989) 4.190 4.437 ( 0.000 -5.988 0.812) 6.043 4.479 ( 0.000 -2.401 -5.432) 5.939 4.601 ( 0.000 -3.767 -1.926) 4.231 4.626 ( 0.000 -5.927 2.839) 6.572 4.659 ( 0.000 -4.832 -2.218) 5.317 4.802 ( 0.000 -2.803 -4.097) 4.964 ======================= Grid point 46 (20/42) ======================= q-point: (-0.50 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.606 ( -4.365 14.036 -6.115) 15.920 0.606 ( 4.365 14.036 -6.115) 15.920 0.686 ( -4.494 10.066 3.703) 11.629 0.686 ( 4.494 10.066 3.703) 11.629 0.769 ( -3.031 9.373 -9.068) 13.389 0.769 ( 3.031 9.373 -9.068) 13.389 0.965 ( -2.069 7.079 -5.472) 9.184 0.965 ( 2.069 7.079 -5.472) 9.184 1.078 ( -5.473 5.547 0.604) 7.816 1.078 ( 5.473 5.547 0.604) 7.816 1.122 ( -0.372 6.449 -3.514) 7.354 1.122 ( 0.372 6.449 -3.514) 7.354 1.140 ( -2.624 5.746 -1.803) 6.570 1.140 ( 2.624 5.746 -1.803) 6.570 1.230 ( -1.695 4.771 -0.764) 5.121 1.230 ( 1.695 4.771 -0.764) 5.121 1.279 ( -0.648 2.771 0.973) 3.008 1.279 ( 0.648 2.771 0.973) 3.008 1.335 ( -3.194 7.151 0.764) 7.869 1.335 ( 3.194 7.151 0.764) 7.869 1.377 ( -0.881 4.619 2.701) 5.422 1.377 ( 0.881 4.619 2.701) 5.422 1.450 ( -1.056 0.965 0.985) 1.736 1.450 ( 1.056 0.965 0.985) 1.736 1.483 ( -2.450 4.225 3.341) 5.918 1.483 ( 2.450 4.225 3.341) 5.918 1.505 ( -1.998 2.823 1.930) 3.960 1.505 ( 1.998 2.823 1.930) 3.960 1.563 ( -1.229 3.711 1.799) 4.304 1.563 ( 1.229 3.711 1.799) 4.304 1.656 ( -0.374 1.922 1.072) 2.232 1.656 ( 0.374 1.922 1.072) 2.232 1.794 ( -4.425 6.057 1.565) 7.663 1.794 ( 4.425 6.057 1.565) 7.663 1.822 ( -2.915 2.459 1.841) 4.235 1.822 ( 2.915 2.459 1.841) 4.235 1.917 ( -1.020 1.481 -2.287) 2.909 1.917 ( 1.020 1.481 -2.287) 2.909 1.955 ( -0.465 1.401 -0.511) 1.562 1.955 ( 0.465 1.401 -0.511) 1.562 2.034 ( -2.067 5.120 -1.035) 5.617 2.034 ( 2.067 5.120 -1.035) 5.617 2.145 ( -1.006 3.720 -1.295) 4.066 2.145 ( 1.006 3.720 -1.295) 4.066 2.363 ( -1.056 0.225 1.846) 2.139 2.363 ( 1.056 0.225 1.846) 2.139 2.443 ( -1.164 -2.368 -0.469) 2.680 2.443 ( 1.164 -2.368 -0.469) 2.680 2.725 ( -0.344 2.213 0.656) 2.334 2.725 ( 0.344 2.213 0.656) 2.334 2.741 ( -0.463 2.684 0.561) 2.781 2.741 ( 0.463 2.684 0.561) 2.781 2.917 ( -0.094 0.422 -0.789) 0.900 2.917 ( 0.094 0.422 -0.789) 0.900 2.951 ( -1.139 -0.597 0.181) 1.298 2.951 ( 1.139 -0.597 0.181) 1.298 2.972 ( -1.395 0.075 0.173) 1.408 2.972 ( 1.395 0.075 0.173) 1.408 3.058 ( -1.257 -0.152 -0.904) 1.556 3.058 ( 1.257 -0.152 -0.904) 1.556 3.166 ( -0.412 2.209 0.433) 2.288 3.166 ( 0.412 2.209 0.433) 2.288 3.177 ( -0.525 1.222 -0.388) 1.386 3.177 ( 0.525 1.222 -0.388) 1.386 3.207 ( -1.195 0.573 0.322) 1.364 3.207 ( 1.195 0.573 0.322) 1.364 3.246 ( -1.283 -0.496 -0.552) 1.482 3.246 ( 1.283 -0.496 -0.552) 1.482 3.331 ( -0.989 1.684 0.107) 1.956 3.331 ( 0.989 1.684 0.107) 1.956 3.362 ( -0.372 2.510 0.622) 2.612 3.362 ( 0.372 2.510 0.622) 2.612 3.453 ( -1.974 1.420 0.941) 2.607 3.453 ( 1.974 1.420 0.941) 2.607 3.489 ( -0.351 1.920 0.929) 2.162 3.489 ( 0.351 1.920 0.929) 2.162 3.521 ( -0.637 3.581 0.007) 3.637 3.521 ( 0.637 3.581 0.007) 3.637 3.562 ( -0.340 4.197 -0.301) 4.222 3.562 ( 0.340 4.197 -0.301) 4.222 3.614 ( -0.818 6.100 0.631) 6.187 3.614 ( 0.818 6.100 0.631) 6.187 3.708 ( -0.631 2.607 0.764) 2.789 3.708 ( 0.631 2.607 0.764) 2.789 3.730 ( -1.121 2.824 0.110) 3.040 3.730 ( 1.121 2.824 0.110) 3.040 3.814 ( -3.442 2.676 -0.314) 4.371 3.814 ( 3.442 2.676 -0.314) 4.371 3.845 ( -1.653 2.345 -0.899) 3.007 3.845 ( 1.653 2.345 -0.899) 3.007 3.953 ( -4.516 -3.225 3.579) 6.603 3.953 ( 4.516 -3.225 3.579) 6.603 4.058 ( -3.163 -4.510 -0.381) 5.522 4.058 ( 3.163 -4.510 -0.381) 5.522 4.146 ( -2.115 -4.873 -2.452) 5.850 4.146 ( 2.115 -4.873 -2.452) 5.850 4.223 ( -0.807 -4.926 0.453) 5.012 4.223 ( 0.807 -4.926 0.453) 5.012 4.308 ( -4.080 -5.483 -1.921) 7.100 4.308 ( 4.080 -5.483 -1.921) 7.100 4.395 ( -2.821 -4.953 0.931) 5.776 4.395 ( 2.821 -4.953 0.931) 5.776 4.454 ( -1.318 -4.616 0.680) 4.848 4.454 ( 1.318 -4.616 0.680) 4.848 4.589 ( -3.927 -2.779 -0.788) 4.875 4.589 ( 3.927 -2.779 -0.788) 4.875 4.768 ( -4.500 -5.430 -3.685) 7.957 4.768 ( 4.500 -5.430 -3.685) 7.957 ======================= Grid point 48 (21/42) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.851 ( 0.000 11.541 -3.476) 12.054 0.862 ( 0.000 14.174 -5.487) 15.199 0.893 ( 0.000 11.204 -3.306) 11.682 0.937 ( 0.000 10.354 -4.054) 11.120 0.990 ( 0.000 8.290 -1.761) 8.475 0.994 ( 0.000 8.780 0.667) 8.806 1.073 ( 0.000 12.605 -0.475) 12.614 1.132 ( 0.000 8.874 -1.827) 9.060 1.138 ( 0.000 5.935 1.751) 6.187 1.196 ( 0.000 3.293 2.622) 4.209 1.200 ( 0.000 10.027 -3.557) 10.640 1.206 ( 0.000 3.547 -4.811) 5.977 1.223 ( 0.000 2.677 -1.951) 3.313 1.245 ( 0.000 4.290 -2.803) 5.124 1.292 ( 0.000 0.044 2.284) 2.285 1.321 ( 0.000 3.396 -2.987) 4.523 1.344 ( 0.000 4.333 -0.479) 4.359 1.363 ( 0.000 1.574 -5.180) 5.414 1.406 ( 0.000 2.951 -0.333) 2.970 1.409 ( 0.000 4.443 -0.307) 4.454 1.456 ( 0.000 2.247 3.376) 4.055 1.485 ( 0.000 1.977 3.947) 4.414 1.528 ( 0.000 5.996 4.006) 7.211 1.530 ( 0.000 3.481 3.134) 4.684 1.543 ( 0.000 4.432 -0.727) 4.491 1.565 ( 0.000 2.118 2.371) 3.180 1.565 ( 0.000 3.533 3.849) 5.225 1.619 ( 0.000 4.949 1.869) 5.291 1.658 ( 0.000 9.065 -0.512) 9.079 1.696 ( 0.000 4.723 -3.756) 6.034 1.696 ( 0.000 2.550 1.086) 2.772 1.726 ( 0.000 2.819 -0.948) 2.974 1.769 ( 0.000 0.953 2.763) 2.922 1.815 ( 0.000 1.311 0.571) 1.430 1.847 ( 0.000 1.498 1.308) 1.989 1.922 ( 0.000 5.264 0.772) 5.320 1.957 ( 0.000 2.477 -2.474) 3.501 1.981 ( 0.000 2.975 1.004) 3.140 2.006 ( 0.000 4.553 -2.302) 5.102 2.047 ( 0.000 5.146 -0.519) 5.172 2.121 ( 0.000 7.698 3.293) 8.373 2.201 ( 0.000 3.780 1.069) 3.929 2.230 ( 0.000 7.040 -1.521) 7.202 2.256 ( 0.000 4.389 -1.563) 4.659 2.375 ( 0.000 -1.459 0.513) 1.547 2.381 ( 0.000 2.275 0.207) 2.284 2.408 ( 0.000 2.590 1.052) 2.795 2.431 ( 0.000 -1.003 -0.189) 1.021 2.759 ( 0.000 0.636 -0.135) 0.651 2.765 ( 0.000 2.199 0.372) 2.230 2.769 ( 0.000 1.535 0.223) 1.551 2.784 ( 0.000 0.799 0.578) 0.986 2.906 ( 0.000 -0.283 1.268) 1.299 2.938 ( 0.000 1.020 0.554) 1.160 2.960 ( 0.000 2.431 -1.035) 2.642 2.961 ( 0.000 0.071 1.537) 1.539 2.987 ( 0.000 2.097 0.415) 2.138 3.008 ( 0.000 2.248 -1.960) 2.982 3.017 ( 0.000 -1.232 1.279) 1.776 3.101 ( 0.000 1.471 -1.249) 1.930 3.170 ( 0.000 0.453 0.523) 0.692 3.184 ( 0.000 -0.738 1.110) 1.333 3.208 ( 0.000 2.027 -0.798) 2.178 3.213 ( 0.000 -0.164 0.880) 0.895 3.219 ( 0.000 0.555 -1.043) 1.181 3.234 ( 0.000 2.217 -0.041) 2.217 3.235 ( 0.000 1.598 0.605) 1.709 3.259 ( 0.000 0.740 -1.686) 1.842 3.356 ( 0.000 2.357 -0.884) 2.517 3.366 ( 0.000 1.234 -1.012) 1.596 3.380 ( 0.000 -0.207 0.286) 0.353 3.395 ( 0.000 -0.816 -0.156) 0.831 3.452 ( 0.000 2.099 3.254) 3.872 3.485 ( 0.000 -0.437 2.234) 2.276 3.504 ( 0.000 0.313 1.029) 1.075 3.507 ( 0.000 0.379 0.733) 0.825 3.570 ( 0.000 -0.851 -0.871) 1.218 3.573 ( 0.000 2.831 -2.029) 3.483 3.583 ( 0.000 -2.013 -1.267) 2.379 3.594 ( 0.000 2.283 -1.673) 2.830 3.685 ( 0.000 -2.731 1.371) 3.056 3.711 ( 0.000 -0.906 2.931) 3.068 3.723 ( 0.000 0.645 0.478) 0.803 3.747 ( 0.000 1.306 1.219) 1.787 3.760 ( 0.000 -2.970 0.335) 2.989 3.791 ( 0.000 2.680 -0.229) 2.690 3.796 ( 0.000 -1.298 -0.155) 1.307 3.806 ( 0.000 -0.711 0.282) 0.765 3.847 ( 0.000 -0.522 1.115) 1.231 3.860 ( 0.000 -0.537 0.570) 0.783 3.913 ( 0.000 -4.337 1.489) 4.585 3.926 ( 0.000 1.145 -0.326) 1.190 3.957 ( 0.000 -1.529 -2.300) 2.762 3.974 ( 0.000 -3.277 -0.858) 3.388 4.048 ( 0.000 -7.635 2.711) 8.102 4.089 ( 0.000 -3.018 1.334) 3.300 4.123 ( 0.000 1.583 -1.238) 2.010 4.165 ( 0.000 -4.678 -1.054) 4.795 4.169 ( 0.000 -2.123 1.652) 2.690 4.252 ( 0.000 -2.610 1.206) 2.875 4.297 ( 0.000 -5.291 0.530) 5.317 4.325 ( 0.000 -0.789 -1.257) 1.484 4.388 ( 0.000 -0.649 1.209) 1.373 4.447 ( 0.000 -2.073 -1.555) 2.591 4.540 ( 0.000 -2.505 2.104) 3.271 4.557 ( 0.000 -1.763 -3.913) 4.292 4.598 ( 0.000 -2.208 -2.118) 3.060 4.745 ( 0.000 -3.275 -4.527) 5.587 ======================= Grid point 49 (22/42) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.845 ( -0.814 11.004 -3.515) 11.580 0.845 ( 0.814 11.004 -3.515) 11.580 0.912 ( -1.092 12.379 -0.587) 12.441 0.912 ( 1.092 12.379 -0.587) 12.441 0.980 ( -2.599 11.036 -4.888) 12.347 0.980 ( 2.599 11.036 -4.888) 12.347 1.110 ( -0.293 7.564 -2.186) 7.879 1.110 ( 0.293 7.564 -2.186) 7.879 1.169 ( -1.724 4.888 -0.010) 5.184 1.169 ( 1.724 4.888 -0.010) 5.184 1.228 ( -2.226 4.945 -1.574) 5.647 1.228 ( 2.226 4.945 -1.574) 5.647 1.259 ( -1.864 6.023 -2.059) 6.632 1.259 ( 1.864 6.023 -2.059) 6.632 1.283 ( -2.617 1.908 0.608) 3.296 1.283 ( 2.617 1.908 0.608) 3.296 1.358 ( -2.392 5.111 -1.385) 5.810 1.358 ( 2.392 5.111 -1.385) 5.810 1.394 ( -2.412 2.297 -1.513) 3.659 1.394 ( 2.412 2.297 -1.513) 3.659 1.467 ( -1.550 1.352 1.755) 2.703 1.467 ( 1.550 1.352 1.755) 2.703 1.525 ( -1.383 2.936 3.057) 4.458 1.525 ( 1.383 2.936 3.057) 4.458 1.564 ( -0.666 2.702 3.182) 4.227 1.564 ( 0.666 2.702 3.182) 4.227 1.593 ( -2.685 7.900 0.832) 8.385 1.593 ( 2.685 7.900 0.832) 8.385 1.648 ( -2.939 5.036 1.631) 6.054 1.648 ( 2.939 5.036 1.631) 6.054 1.725 ( -0.480 4.207 -0.952) 4.340 1.725 ( 0.480 4.207 -0.952) 4.340 1.802 ( -2.540 0.881 2.183) 3.463 1.802 ( 2.540 0.881 2.183) 3.463 1.900 ( -5.111 -0.330 -2.972) 5.921 1.900 ( 5.111 -0.330 -2.972) 5.921 1.957 ( -1.809 5.566 1.029) 5.943 1.957 ( 1.809 5.566 1.029) 5.943 2.024 ( -1.414 4.780 -0.482) 5.008 2.024 ( 1.414 4.780 -0.482) 5.008 2.156 ( -2.623 6.325 1.691) 7.053 2.156 ( 2.623 6.325 1.691) 7.053 2.246 ( -0.729 5.039 -1.487) 5.304 2.246 ( 0.729 5.039 -1.487) 5.304 2.387 ( -0.851 2.628 0.932) 2.915 2.387 ( 0.851 2.628 0.932) 2.915 2.405 ( -1.522 -1.373 -0.132) 2.054 2.405 ( 1.522 -1.373 -0.132) 2.054 2.760 ( -0.261 1.413 0.116) 1.442 2.760 ( 0.261 1.413 0.116) 1.442 2.777 ( -0.525 1.038 0.262) 1.192 2.777 ( 0.525 1.038 0.262) 1.192 2.924 ( -1.210 0.114 1.312) 1.788 2.924 ( 1.210 0.114 1.312) 1.788 2.963 ( -0.140 1.939 -0.109) 1.947 2.963 ( 0.140 1.939 -0.109) 1.947 2.993 ( -0.650 1.660 -0.146) 1.788 2.993 ( 0.650 1.660 -0.146) 1.788 3.060 ( -2.886 0.043 -0.562) 2.941 3.060 ( 2.886 0.043 -0.562) 2.941 3.195 ( -0.698 -0.174 0.777) 1.059 3.195 ( 0.698 -0.174 0.777) 1.059 3.201 ( -0.496 1.143 0.712) 1.435 3.201 ( 0.496 1.143 0.712) 1.435 3.215 ( -0.884 1.625 0.013) 1.850 3.215 ( 0.884 1.625 0.013) 1.850 3.256 ( -0.653 1.424 -1.542) 2.198 3.256 ( 0.653 1.424 -1.542) 2.198 3.361 ( -0.269 1.572 -0.810) 1.789 3.361 ( 0.269 1.572 -0.810) 1.789 3.384 ( -0.545 0.107 -0.270) 0.617 3.384 ( 0.545 0.107 -0.270) 0.617 3.469 ( -1.185 0.537 2.754) 3.045 3.469 ( 1.185 0.537 2.754) 3.045 3.507 ( -0.143 0.138 0.936) 0.957 3.507 ( 0.143 0.138 0.936) 0.957 3.574 ( -0.457 -0.046 -1.238) 1.320 3.574 ( 0.457 -0.046 -1.238) 1.320 3.589 ( -0.578 0.969 -1.713) 2.051 3.589 ( 0.578 0.969 -1.713) 2.051 3.696 ( -0.866 -1.416 1.999) 2.598 3.696 ( 0.866 -1.416 1.999) 2.598 3.739 ( -0.777 0.954 1.024) 1.601 3.739 ( 0.777 0.954 1.024) 1.601 3.772 ( -1.163 -1.539 0.118) 1.932 3.772 ( 1.163 -1.539 0.118) 1.932 3.799 ( -0.499 0.916 0.330) 1.094 3.799 ( 0.499 0.916 0.330) 1.094 3.857 ( -0.602 -4.372 0.587) 4.452 3.857 ( 0.602 -4.372 0.587) 4.452 3.921 ( -0.726 0.399 0.030) 0.829 3.921 ( 0.726 0.399 0.030) 0.829 3.957 ( -0.530 -2.142 -0.064) 2.207 3.957 ( 0.530 -2.142 -0.064) 2.207 4.081 ( -2.242 -2.558 -0.325) 3.417 4.081 ( 2.242 -2.558 -0.325) 3.417 4.150 ( -2.434 -2.034 0.548) 3.219 4.150 ( 2.434 -2.034 0.548) 3.219 4.198 ( -4.975 -3.879 -0.589) 6.336 4.198 ( 4.975 -3.879 -0.589) 6.336 4.295 ( -2.603 -3.375 2.211) 4.802 4.295 ( 2.603 -3.375 2.211) 4.802 4.423 ( -3.039 -0.463 -0.150) 3.078 4.423 ( 3.039 -0.463 -0.150) 3.078 4.540 ( -4.053 -2.267 -1.566) 4.901 4.540 ( 4.053 -2.267 -1.566) 4.901 4.690 ( -5.020 -3.185 -3.617) 6.959 4.690 ( 5.020 -3.185 -3.617) 6.959 ======================= Grid point 51 (23/42) ======================= q-point: ( 0.00 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( 0.000 9.009 -1.396) 9.116 1.075 ( 0.000 8.014 -1.718) 8.196 1.086 ( 0.000 8.332 -1.927) 8.552 1.107 ( 0.000 6.175 -1.719) 6.410 1.145 ( 0.000 7.137 0.047) 7.137 1.148 ( 0.000 7.495 -0.780) 7.535 1.222 ( 0.000 3.094 1.343) 3.373 1.254 ( 0.000 3.954 0.893) 4.053 1.254 ( 0.000 1.927 -0.181) 1.936 1.271 ( 0.000 0.968 -0.846) 1.286 1.276 ( 0.000 4.065 0.617) 4.112 1.295 ( 0.000 7.100 -1.434) 7.243 1.323 ( 0.000 9.114 -1.438) 9.227 1.330 ( 0.000 4.106 0.438) 4.129 1.359 ( 0.000 4.669 -2.027) 5.091 1.399 ( 0.000 3.789 -0.590) 3.835 1.412 ( 0.000 3.752 -1.985) 4.245 1.456 ( 0.000 2.281 1.789) 2.899 1.478 ( 0.000 5.533 2.016) 5.889 1.482 ( 0.000 0.768 -1.941) 2.088 1.495 ( 0.000 4.296 1.328) 4.497 1.524 ( 0.000 0.259 2.025) 2.042 1.546 ( 0.000 2.520 2.812) 3.776 1.579 ( 0.000 5.955 -1.957) 6.268 1.613 ( 0.000 3.149 0.663) 3.218 1.623 ( 0.000 1.352 0.760) 1.551 1.639 ( 0.000 3.977 0.000) 3.977 1.683 ( 0.000 -0.594 -2.702) 2.766 1.694 ( 0.000 2.104 0.746) 2.232 1.734 ( 0.000 0.493 -4.442) 4.469 1.772 ( 0.000 1.732 -2.430) 2.984 1.814 ( 0.000 5.619 -2.088) 5.994 1.847 ( 0.000 3.678 0.414) 3.702 1.894 ( 0.000 6.722 3.137) 7.418 1.902 ( 0.000 2.483 2.157) 3.289 1.933 ( 0.000 -1.220 -5.967) 6.090 2.015 ( 0.000 3.013 4.356) 5.297 2.059 ( 0.000 2.579 -0.241) 2.591 2.097 ( 0.000 4.337 -1.559) 4.609 2.129 ( 0.000 3.347 -1.178) 3.548 2.238 ( 0.000 1.938 4.133) 4.564 2.262 ( 0.000 2.189 3.963) 4.528 2.294 ( 0.000 0.499 -0.082) 0.506 2.307 ( 0.000 1.015 0.547) 1.153 2.376 ( 0.000 1.892 0.394) 1.932 2.429 ( 0.000 2.234 -1.269) 2.569 2.431 ( 0.000 1.596 0.565) 1.693 2.484 ( 0.000 3.776 -1.141) 3.945 2.771 ( 0.000 0.758 -0.003) 0.758 2.787 ( 0.000 0.428 -0.496) 0.656 2.787 ( 0.000 -0.017 0.072) 0.074 2.795 ( 0.000 0.883 -0.100) 0.888 2.912 ( 0.000 1.161 2.054) 2.360 2.945 ( 0.000 -0.020 3.162) 3.162 2.996 ( 0.000 0.616 0.933) 1.118 2.999 ( 0.000 1.523 0.944) 1.792 2.999 ( 0.000 1.272 -1.086) 1.672 3.028 ( 0.000 2.272 -0.143) 2.277 3.051 ( 0.000 1.613 -1.136) 1.972 3.097 ( 0.000 -1.992 -3.575) 4.092 3.163 ( 0.000 -0.519 0.604) 0.796 3.187 ( 0.000 0.379 1.770) 1.810 3.197 ( 0.000 -1.860 -1.091) 2.156 3.210 ( 0.000 0.106 0.836) 0.843 3.234 ( 0.000 -1.556 -0.587) 1.663 3.267 ( 0.000 1.177 0.959) 1.519 3.271 ( 0.000 1.450 -1.322) 1.962 3.300 ( 0.000 3.154 -0.715) 3.234 3.368 ( 0.000 -1.321 0.329) 1.361 3.381 ( 0.000 0.076 0.435) 0.442 3.402 ( 0.000 1.552 0.202) 1.565 3.420 ( 0.000 3.036 0.056) 3.037 3.448 ( 0.000 -4.153 1.494) 4.414 3.472 ( 0.000 -1.178 0.918) 1.493 3.496 ( 0.000 -0.544 -0.090) 0.552 3.512 ( 0.000 0.346 -0.774) 0.847 3.518 ( 0.000 -1.199 2.145) 2.457 3.525 ( 0.000 -1.162 1.270) 1.721 3.603 ( 0.000 0.024 -2.220) 2.220 3.617 ( 0.000 -0.485 -2.048) 2.105 3.630 ( 0.000 0.719 0.898) 1.150 3.676 ( 0.000 -1.324 2.402) 2.743 3.701 ( 0.000 0.209 1.094) 1.113 3.709 ( 0.000 -0.626 0.141) 0.642 3.733 ( 0.000 -1.010 0.196) 1.029 3.748 ( 0.000 -3.231 -2.126) 3.868 3.767 ( 0.000 -2.141 -0.610) 2.226 3.781 ( 0.000 -4.121 -1.568) 4.409 3.822 ( 0.000 -1.840 2.072) 2.771 3.839 ( 0.000 -1.564 1.327) 2.050 3.874 ( 0.000 -4.630 1.230) 4.791 3.897 ( 0.000 -2.505 -0.244) 2.517 3.952 ( 0.000 1.786 1.485) 2.322 3.969 ( 0.000 1.572 -1.438) 2.131 4.011 ( 0.000 3.061 -2.341) 3.853 4.085 ( 0.000 1.082 1.128) 1.563 4.103 ( 0.000 -1.403 -1.952) 2.403 4.152 ( 0.000 1.240 -1.558) 1.991 4.172 ( 0.000 2.144 4.034) 4.569 4.234 ( 0.000 0.386 1.844) 1.884 4.284 ( 0.000 2.213 0.458) 2.260 4.320 ( 0.000 0.561 -0.532) 0.773 4.375 ( 0.000 -0.924 1.571) 1.822 4.399 ( 0.000 -2.759 0.558) 2.815 4.510 ( 0.000 -1.451 -0.440) 1.517 4.518 ( 0.000 -2.458 -3.098) 3.954 4.558 ( 0.000 -2.174 -0.744) 2.297 4.673 ( 0.000 -4.190 -3.629) 5.543 ======================= Grid point 52 (24/42) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.038 ( -0.093 8.811 -1.712) 8.976 1.038 ( 0.093 8.811 -1.712) 8.976 1.115 ( -0.818 7.313 -0.750) 7.396 1.115 ( 0.818 7.313 -0.750) 7.396 1.146 ( -1.609 6.458 -1.373) 6.795 1.146 ( 1.609 6.458 -1.373) 6.795 1.232 ( -0.934 4.888 -0.135) 4.978 1.232 ( 0.934 4.888 -0.135) 4.978 1.268 ( -0.571 4.125 0.571) 4.203 1.268 ( 0.571 4.125 0.571) 4.203 1.299 ( -0.806 3.023 -0.307) 3.144 1.299 ( 0.806 3.023 -0.307) 3.144 1.342 ( -1.354 5.609 -1.884) 6.070 1.342 ( 1.354 5.609 -1.884) 6.070 1.368 ( -3.535 4.956 -0.019) 6.087 1.368 ( 3.535 4.956 -0.019) 6.087 1.440 ( -2.431 0.446 -0.143) 2.476 1.440 ( 2.431 0.446 -0.143) 2.476 1.478 ( -1.213 5.530 -0.441) 5.679 1.478 ( 1.213 5.530 -0.441) 5.679 1.503 ( -1.583 2.868 1.930) 3.802 1.503 ( 1.583 2.868 1.930) 3.802 1.564 ( -1.729 2.186 0.791) 2.898 1.564 ( 1.729 2.186 0.791) 2.898 1.600 ( -0.522 3.675 2.117) 4.273 1.600 ( 0.522 3.675 2.117) 4.273 1.666 ( -1.575 2.378 -2.110) 3.548 1.666 ( 1.575 2.378 -2.110) 3.548 1.733 ( -1.653 1.211 -1.854) 2.764 1.733 ( 1.653 1.211 -1.854) 2.764 1.795 ( -2.045 2.782 -2.799) 4.445 1.795 ( 2.045 2.782 -2.799) 4.445 1.854 ( -1.615 2.199 0.809) 2.846 1.854 ( 1.615 2.199 0.809) 2.846 1.924 ( -1.533 3.745 -0.613) 4.093 1.924 ( 1.533 3.745 -0.613) 4.093 2.039 ( -1.638 2.694 1.319) 3.418 2.039 ( 1.638 2.694 1.319) 3.418 2.112 ( -1.019 3.843 -0.523) 4.010 2.112 ( 1.019 3.843 -0.523) 4.010 2.248 ( -0.942 1.984 3.482) 4.117 2.248 ( 0.942 1.984 3.482) 4.117 2.296 ( -0.462 0.695 0.358) 0.909 2.296 ( 0.462 0.695 0.358) 0.909 2.398 ( -1.858 1.480 0.500) 2.428 2.398 ( 1.858 1.480 0.500) 2.428 2.456 ( -2.085 3.100 -1.122) 3.901 2.456 ( 2.085 3.100 -1.122) 3.901 2.779 ( -0.645 0.563 -0.115) 0.864 2.779 ( 0.645 0.563 -0.115) 0.864 2.789 ( -0.154 0.546 -0.234) 0.614 2.789 ( 0.154 0.546 -0.234) 0.614 2.931 ( -1.185 0.717 2.465) 2.827 2.931 ( 1.185 0.717 2.465) 2.827 3.007 ( -0.109 2.165 -0.056) 2.168 3.007 ( 0.109 2.165 -0.056) 2.168 3.020 ( -1.091 0.651 0.360) 1.320 3.020 ( 1.091 0.651 0.360) 1.320 3.057 ( -1.780 -0.051 -1.653) 2.429 3.057 ( 1.780 -0.051 -1.653) 2.429 3.188 ( -1.321 0.003 0.569) 1.438 3.188 ( 1.321 0.003 0.569) 1.438 3.213 ( -1.391 -1.000 -0.237) 1.730 3.213 ( 1.391 -1.000 -0.237) 1.730 3.230 ( -0.638 0.269 -0.122) 0.703 3.230 ( 0.638 0.269 -0.122) 0.703 3.297 ( -0.771 1.704 -0.788) 2.029 3.297 ( 0.771 1.704 -0.788) 2.029 3.383 ( -1.178 -0.601 0.279) 1.352 3.383 ( 1.178 -0.601 0.279) 1.352 3.401 ( -1.532 2.601 0.137) 3.022 3.401 ( 1.532 2.601 0.137) 3.022 3.458 ( -0.885 -3.149 1.588) 3.636 3.458 ( 0.885 -3.149 1.588) 3.636 3.504 ( -0.578 -0.236 -0.221) 0.662 3.504 ( 0.578 -0.236 -0.221) 0.662 3.522 ( -0.206 -0.591 1.562) 1.682 3.522 ( 0.206 -0.591 1.562) 1.682 3.611 ( -0.507 -0.314 -2.271) 2.348 3.611 ( 0.507 -0.314 -2.271) 2.348 3.646 ( -1.610 -0.571 1.440) 2.234 3.646 ( 1.610 -0.571 1.440) 2.234 3.710 ( -0.307 -0.270 1.069) 1.145 3.710 ( 0.307 -0.270 1.069) 1.145 3.737 ( -0.659 -2.393 -0.698) 2.578 3.737 ( 0.659 -2.393 -0.698) 2.578 3.781 ( -0.509 -3.486 -1.421) 3.799 3.781 ( 0.509 -3.486 -1.421) 3.799 3.806 ( -0.559 -1.159 1.450) 1.938 3.806 ( 0.559 -1.159 1.450) 1.938 3.897 ( -1.395 -2.728 1.470) 3.398 3.897 ( 1.395 -2.728 1.470) 3.398 3.971 ( -1.796 2.396 -1.578) 3.384 3.971 ( 1.796 2.396 -1.578) 3.384 4.053 ( -3.689 -0.267 -1.776) 4.103 4.053 ( 3.689 -0.267 -1.776) 4.103 4.139 ( -3.190 0.660 0.996) 3.406 4.139 ( 3.190 0.660 0.996) 3.406 4.186 ( -3.630 1.404 1.949) 4.353 4.186 ( 3.630 1.404 1.949) 4.353 4.284 ( -0.360 1.442 1.035) 1.811 4.284 ( 0.360 1.442 1.035) 1.811 4.408 ( -3.843 -1.255 0.059) 4.043 4.408 ( 3.843 -1.255 0.059) 4.043 4.498 ( -4.318 -2.253 -1.121) 4.998 4.498 ( 4.318 -2.253 -1.121) 4.998 4.629 ( -3.912 -3.359 -2.738) 5.839 4.629 ( 3.912 -3.359 -2.738) 5.839 ======================= Grid point 54 (25/42) ======================= q-point: ( 0.00 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( 0.000 1.595 0.494) 1.669 1.163 ( 0.000 1.947 0.341) 1.977 1.180 ( 0.000 0.962 -0.377) 1.034 1.189 ( 0.000 1.330 -0.786) 1.545 1.240 ( 0.000 4.391 -0.006) 4.391 1.269 ( 0.000 5.234 -0.711) 5.282 1.301 ( 0.000 2.964 1.282) 3.229 1.303 ( 0.000 3.784 2.555) 4.566 1.313 ( 0.000 4.265 1.395) 4.487 1.324 ( 0.000 3.780 -0.306) 3.792 1.350 ( 0.000 3.064 1.399) 3.369 1.389 ( 0.000 1.737 0.415) 1.786 1.401 ( 0.000 3.187 -0.326) 3.203 1.412 ( 0.000 -0.215 -0.860) 0.886 1.441 ( 0.000 1.743 0.430) 1.796 1.447 ( 0.000 -0.036 0.112) 0.118 1.462 ( 0.000 4.679 -2.906) 5.507 1.466 ( 0.000 1.125 -0.619) 1.284 1.485 ( 0.000 -0.974 2.621) 2.796 1.528 ( 0.000 0.636 0.846) 1.058 1.570 ( 0.000 5.497 -1.138) 5.613 1.591 ( 0.000 3.323 -0.817) 3.422 1.602 ( 0.000 3.395 0.989) 3.536 1.621 ( 0.000 0.042 1.833) 1.833 1.677 ( 0.000 2.669 0.867) 2.806 1.686 ( 0.000 -1.029 -3.522) 3.670 1.696 ( 0.000 1.742 -5.113) 5.402 1.732 ( 0.000 2.464 -2.940) 3.836 1.748 ( 0.000 5.305 1.510) 5.516 1.772 ( 0.000 5.096 -1.796) 5.403 1.804 ( 0.000 1.472 -1.056) 1.812 1.851 ( 0.000 0.336 -2.673) 2.694 1.887 ( 0.000 1.132 2.604) 2.839 1.925 ( 0.000 0.221 1.521) 1.537 1.933 ( 0.000 -0.017 0.471) 0.471 1.992 ( 0.000 1.187 2.484) 2.753 2.057 ( 0.000 2.501 0.882) 2.652 2.068 ( 0.000 0.179 2.430) 2.437 2.144 ( 0.000 0.349 -0.763) 0.839 2.174 ( 0.000 0.828 -1.180) 1.441 2.244 ( 0.000 0.685 3.998) 4.056 2.270 ( 0.000 -0.618 0.252) 0.667 2.285 ( 0.000 -1.160 -0.289) 1.195 2.301 ( 0.000 -1.353 0.974) 1.667 2.420 ( 0.000 1.991 -1.167) 2.308 2.453 ( 0.000 0.300 -2.042) 2.064 2.480 ( 0.000 2.535 -0.973) 2.715 2.525 ( 0.000 0.532 -2.615) 2.669 2.783 ( 0.000 0.539 0.684) 0.870 2.794 ( 0.000 0.441 -0.215) 0.491 2.801 ( 0.000 1.079 -0.296) 1.119 2.805 ( 0.000 0.301 -0.079) 0.312 2.939 ( 0.000 -0.031 1.108) 1.109 2.947 ( 0.000 2.049 1.126) 2.338 3.004 ( 0.000 -1.326 -1.558) 2.046 3.006 ( 0.000 1.101 1.710) 2.033 3.024 ( 0.000 -2.877 -2.053) 3.534 3.039 ( 0.000 1.505 0.607) 1.623 3.055 ( 0.000 -0.107 -0.690) 0.698 3.080 ( 0.000 0.013 -0.957) 0.957 3.164 ( 0.000 0.275 -0.063) 0.282 3.169 ( 0.000 -0.971 -0.686) 1.189 3.177 ( 0.000 -1.235 1.426) 1.887 3.178 ( 0.000 -3.207 -1.109) 3.394 3.202 ( 0.000 -1.438 -1.334) 1.961 3.233 ( 0.000 -3.562 -0.546) 3.603 3.283 ( 0.000 1.091 2.512) 2.738 3.327 ( 0.000 -2.144 1.838) 2.824 3.350 ( 0.000 -0.376 0.800) 0.884 3.370 ( 0.000 -1.013 0.294) 1.055 3.387 ( 0.000 1.555 3.875) 4.175 3.412 ( 0.000 -0.143 0.699) 0.714 3.416 ( 0.000 0.149 0.672) 0.688 3.496 ( 0.000 2.424 0.221) 2.434 3.505 ( 0.000 -0.596 -0.694) 0.915 3.521 ( 0.000 0.842 -0.038) 0.843 3.560 ( 0.000 4.028 -1.559) 4.319 3.587 ( 0.000 -0.234 -1.833) 1.848 3.617 ( 0.000 1.935 -1.623) 2.526 3.620 ( 0.000 5.849 -0.478) 5.868 3.657 ( 0.000 1.490 -0.293) 1.518 3.681 ( 0.000 1.075 0.753) 1.312 3.700 ( 0.000 -2.249 -1.207) 2.553 3.704 ( 0.000 -0.738 -0.578) 0.937 3.720 ( 0.000 -0.284 -0.035) 0.286 3.722 ( 0.000 0.710 -0.362) 0.797 3.742 ( 0.000 1.289 -0.082) 1.292 3.750 ( 0.000 -0.047 -0.209) 0.214 3.782 ( 0.000 -3.175 3.147) 4.470 3.796 ( 0.000 -1.099 1.447) 1.817 3.799 ( 0.000 -1.931 1.351) 2.356 3.843 ( 0.000 -2.980 0.436) 3.012 4.001 ( 0.000 1.466 -0.713) 1.630 4.003 ( 0.000 2.620 -0.770) 2.731 4.046 ( 0.000 0.680 -2.684) 2.768 4.097 ( 0.000 -0.183 -3.690) 3.695 4.112 ( 0.000 1.567 1.339) 2.062 4.160 ( 0.000 -0.375 -1.236) 1.292 4.222 ( 0.000 2.490 5.055) 5.635 4.263 ( 0.000 2.109 2.643) 3.382 4.311 ( 0.000 -0.977 2.772) 2.939 4.344 ( 0.000 1.277 -0.428) 1.347 4.357 ( 0.000 -0.343 0.733) 0.809 4.364 ( 0.000 0.832 -0.534) 0.989 4.463 ( 0.000 -3.178 -2.100) 3.809 4.470 ( 0.000 -2.531 -1.556) 2.972 4.513 ( 0.000 -2.228 -0.007) 2.228 4.585 ( 0.000 -4.788 -2.333) 5.326 ======================= Grid point 55 (26/42) ======================= q-point: (-0.50 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 48 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.155 ( -0.279 2.513 0.352) 2.553 1.155 ( 0.279 2.513 0.352) 2.553 1.185 ( -0.273 1.207 -0.698) 1.421 1.185 ( 0.273 1.207 -0.698) 1.421 1.245 ( -1.042 4.448 0.641) 4.613 1.245 ( 1.042 4.448 0.641) 4.613 1.316 ( -0.827 4.211 1.035) 4.414 1.316 ( 0.827 4.211 1.035) 4.414 1.335 ( -0.221 3.041 0.252) 3.059 1.335 ( 0.221 3.041 0.252) 3.059 1.368 ( -1.909 2.245 1.487) 3.301 1.368 ( 1.909 2.245 1.487) 3.301 1.412 ( -0.865 0.220 -0.527) 1.036 1.412 ( 0.865 0.220 -0.527) 1.036 1.439 ( -0.938 2.673 -0.816) 2.948 1.439 ( 0.938 2.673 -0.816) 2.948 1.461 ( -0.631 2.465 -1.197) 2.812 1.461 ( 0.631 2.465 -1.197) 2.812 1.508 ( -1.325 -0.769 1.141) 1.911 1.508 ( 1.325 -0.769 1.141) 1.911 1.562 ( -1.269 4.362 1.342) 4.737 1.562 ( 1.269 4.362 1.342) 4.737 1.631 ( -1.289 3.395 0.684) 3.696 1.631 ( 1.289 3.395 0.684) 3.696 1.672 ( -0.369 0.673 -2.153) 2.286 1.672 ( 0.369 0.673 -2.153) 2.286 1.722 ( -1.047 1.767 -3.668) 4.204 1.722 ( 1.047 1.767 -3.668) 4.204 1.768 ( -1.282 3.506 -0.455) 3.761 1.768 ( 1.282 3.506 -0.455) 3.761 1.814 ( -2.181 1.678 -1.933) 3.363 1.814 ( 2.181 1.678 -1.933) 3.363 1.889 ( -0.619 1.260 2.008) 2.450 1.889 ( 0.619 1.260 2.008) 2.450 1.980 ( -1.540 -0.137 1.096) 1.895 1.980 ( 1.540 -0.137 1.096) 1.895 2.061 ( -0.445 1.567 2.118) 2.672 2.061 ( 0.445 1.567 2.118) 2.672 2.160 ( -1.030 0.763 -0.639) 1.432 2.160 ( 1.030 0.763 -0.639) 1.432 2.254 ( -0.949 -0.053 1.730) 1.974 2.254 ( 0.949 -0.053 1.730) 1.974 2.286 ( -0.618 -1.374 0.593) 1.619 2.286 ( 0.618 -1.374 0.593) 1.619 2.444 ( -2.044 2.345 -1.033) 3.278 2.444 ( 2.044 2.345 -1.033) 3.278 2.488 ( -2.618 0.313 -2.452) 3.600 2.488 ( 2.618 0.313 -2.452) 3.600 2.788 ( -0.476 0.658 0.282) 0.859 2.788 ( 0.476 0.658 0.282) 0.859 2.802 ( -0.213 0.542 -0.225) 0.624 2.802 ( 0.213 0.542 -0.225) 0.624 2.948 ( -0.453 0.885 0.920) 1.355 2.948 ( 0.453 0.885 0.920) 1.355 3.003 ( -0.940 -1.550 -1.263) 2.209 3.003 ( 0.940 -1.550 -1.263) 2.209 3.043 ( -0.766 1.106 0.657) 1.497 3.043 ( 0.766 1.106 0.657) 1.497 3.064 ( -1.025 0.287 -0.514) 1.182 3.064 ( 1.025 0.287 -0.514) 1.182 3.170 ( -0.399 -2.000 -0.236) 2.053 3.170 ( 0.399 -2.000 -0.236) 2.053 3.190 ( -0.667 -1.590 -0.224) 1.738 3.190 ( 0.667 -1.590 -0.224) 1.738 3.228 ( -3.160 0.182 0.319) 3.181 3.228 ( 3.160 0.182 0.319) 3.181 3.278 ( -3.508 -2.628 0.482) 4.410 3.278 ( 3.508 -2.628 0.482) 4.410 3.365 ( -1.898 -0.367 0.629) 2.033 3.365 ( 1.898 -0.367 0.629) 2.033 3.403 ( -1.651 -0.208 0.093) 1.667 3.403 ( 1.651 -0.208 0.093) 1.667 3.450 ( -3.199 2.145 2.770) 4.744 3.450 ( 3.199 2.145 2.770) 4.744 3.509 ( -1.063 -0.520 0.576) 1.316 3.509 ( 1.063 -0.520 0.576) 1.316 3.580 ( -0.878 2.017 -1.981) 2.960 3.580 ( 0.878 2.017 -1.981) 2.960 3.619 ( -0.346 4.213 -1.263) 4.412 3.619 ( 0.346 4.213 -1.263) 4.412 3.657 ( -0.967 0.480 0.263) 1.111 3.657 ( 0.967 0.480 0.263) 1.111 3.702 ( -0.090 -0.473 -0.488) 0.686 3.702 ( 0.090 -0.473 -0.488) 0.686 3.724 ( -0.152 0.072 -0.286) 0.332 3.724 ( 0.152 0.072 -0.286) 0.332 3.746 ( -0.373 -0.089 -0.188) 0.427 3.746 ( 0.373 -0.089 -0.188) 0.427 3.782 ( -0.890 -0.584 1.701) 2.007 3.782 ( 0.890 -0.584 1.701) 2.007 3.834 ( -1.113 -3.279 0.871) 3.571 3.834 ( 1.113 -3.279 0.871) 3.571 4.016 ( -0.992 1.936 -2.116) 3.034 4.016 ( 0.992 1.936 -2.116) 3.034 4.054 ( -2.821 -0.034 -1.657) 3.271 4.054 ( 2.821 -0.034 -1.657) 3.271 4.162 ( -2.886 1.560 1.245) 3.509 4.162 ( 2.886 1.560 1.245) 3.509 4.212 ( -3.622 0.649 3.026) 4.764 4.212 ( 3.622 0.649 3.026) 4.764 4.324 ( -0.923 2.209 0.474) 2.441 4.324 ( 0.923 2.209 0.474) 2.441 4.376 ( -3.413 -1.803 -0.317) 3.873 4.376 ( 3.413 -1.803 -0.317) 3.873 4.459 ( -3.722 -1.231 -0.429) 3.944 4.459 ( 3.722 -1.231 -0.429) 3.944 4.555 ( -2.659 -4.248 -1.876) 5.351 4.555 ( 2.659 -4.248 -1.876) 5.351 ======================= Grid point 57 (27/42) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.177 ( 0.000 -0.418 0.534) 0.678 1.177 ( 0.000 0.418 0.534) 0.678 1.180 ( 0.000 -0.307 0.557) 0.636 1.180 ( 0.000 0.307 0.557) 0.636 1.309 ( 0.000 -1.698 -0.470) 1.762 1.309 ( 0.000 1.698 -0.470) 1.762 1.341 ( 0.000 -0.453 1.415) 1.486 1.341 ( 0.000 0.453 1.415) 1.486 1.366 ( 0.000 -0.766 1.274) 1.486 1.366 ( 0.000 0.766 1.274) 1.486 1.390 ( 0.000 -1.179 1.230) 1.704 1.390 ( 0.000 1.179 1.230) 1.704 1.410 ( 0.000 -2.513 1.017) 2.711 1.410 ( 0.000 2.513 1.017) 2.711 1.461 ( 0.000 -1.743 -0.739) 1.893 1.461 ( 0.000 1.743 -0.739) 1.893 1.475 ( 0.000 -0.308 0.373) 0.484 1.475 ( 0.000 0.308 0.373) 0.484 1.512 ( 0.000 -0.815 0.412) 0.913 1.512 ( 0.000 0.815 0.412) 0.913 1.624 ( 0.000 -0.310 -3.357) 3.371 1.624 ( 0.000 0.310 -3.357) 3.371 1.665 ( 0.000 -1.979 -0.846) 2.152 1.665 ( 0.000 1.979 -0.846) 2.152 1.677 ( 0.000 -2.117 -2.799) 3.510 1.677 ( 0.000 2.117 -2.799) 3.510 1.703 ( 0.000 -3.108 -1.820) 3.601 1.703 ( 0.000 3.108 -1.820) 3.601 1.826 ( 0.000 -0.260 -0.495) 0.559 1.826 ( 0.000 0.260 -0.495) 0.559 1.849 ( 0.000 -3.202 2.251) 3.914 1.849 ( 0.000 3.202 2.251) 3.914 1.916 ( 0.000 -0.130 2.783) 2.786 1.916 ( 0.000 0.130 2.783) 2.786 1.931 ( 0.000 -3.823 4.756) 6.102 1.931 ( 0.000 3.823 4.756) 6.102 2.112 ( 0.000 -3.405 -1.060) 3.567 2.112 ( 0.000 3.405 -1.060) 3.567 2.144 ( 0.000 -3.841 -0.782) 3.920 2.144 ( 0.000 3.842 -0.782) 3.920 2.265 ( 0.000 -0.529 -0.010) 0.529 2.265 ( 0.000 0.529 -0.010) 0.529 2.269 ( 0.000 -1.505 0.962) 1.786 2.269 ( 0.000 1.505 0.962) 1.786 2.447 ( 0.000 -0.829 -2.121) 2.277 2.447 ( 0.000 0.829 -2.121) 2.277 2.516 ( 0.000 -1.215 -2.903) 3.147 2.516 ( 0.000 1.215 -2.903) 3.147 2.795 ( 0.000 -0.522 0.751) 0.915 2.795 ( 0.000 0.522 0.751) 0.915 2.810 ( 0.000 -0.121 0.205) 0.238 2.810 ( 0.000 0.121 0.205) 0.238 2.958 ( 0.000 -2.000 -1.370) 2.424 2.958 ( 0.000 2.000 -1.370) 2.424 2.986 ( 0.000 -1.950 -0.839) 2.123 2.986 ( 0.000 1.950 -0.839) 2.123 3.033 ( 0.000 -1.632 1.046) 1.938 3.033 ( 0.000 1.632 1.046) 1.938 3.064 ( 0.000 -1.386 -0.003) 1.386 3.064 ( 0.000 1.386 -0.003) 1.386 3.143 ( 0.000 -0.348 -0.456) 0.573 3.143 ( 0.000 0.348 -0.456) 0.573 3.164 ( 0.000 -0.817 -1.239) 1.484 3.164 ( 0.000 0.817 -1.239) 1.484 3.196 ( 0.000 -0.995 0.426) 1.082 3.196 ( 0.000 0.995 0.426) 1.082 3.310 ( 0.000 -0.923 2.906) 3.049 3.310 ( 0.000 0.923 2.906) 3.049 3.338 ( 0.000 -0.170 0.196) 0.260 3.338 ( 0.000 0.170 0.196) 0.260 3.414 ( 0.000 -0.324 2.142) 2.166 3.414 ( 0.000 0.324 2.141) 2.166 3.457 ( 0.000 -2.968 -1.437) 3.298 3.457 ( 0.000 2.968 -1.437) 3.298 3.524 ( 0.000 -0.593 -1.276) 1.407 3.524 ( 0.000 0.593 -1.276) 1.407 3.616 ( 0.000 -0.552 -0.942) 1.092 3.616 ( 0.000 0.552 -0.942) 1.092 3.655 ( 0.000 -1.859 0.251) 1.876 3.655 ( 0.000 1.859 0.251) 1.876 3.674 ( 0.000 -2.755 0.861) 2.887 3.674 ( 0.000 2.755 0.861) 2.887 3.701 ( 0.000 -0.288 -0.322) 0.433 3.701 ( 0.000 0.288 -0.322) 0.433 3.719 ( 0.000 -0.240 -0.151) 0.283 3.719 ( 0.000 0.240 -0.151) 0.283 3.742 ( 0.000 -1.686 -0.337) 1.720 3.742 ( 0.000 1.686 -0.337) 1.720 3.778 ( 0.000 -0.802 1.031) 1.306 3.778 ( 0.000 0.802 1.031) 1.307 3.799 ( 0.000 -1.144 0.932) 1.475 3.799 ( 0.000 1.144 0.932) 1.475 4.026 ( 0.000 -0.937 -1.268) 1.577 4.026 ( 0.000 0.937 -1.268) 1.577 4.070 ( 0.000 -2.477 -3.689) 4.444 4.070 ( 0.000 2.477 -3.689) 4.444 4.143 ( 0.000 -1.421 1.518) 2.079 4.143 ( 0.000 1.421 1.518) 2.079 4.260 ( 0.000 -1.797 4.890) 5.209 4.260 ( 0.000 1.797 4.890) 5.209 4.322 ( 0.000 -2.249 0.082) 2.250 4.322 ( 0.000 2.249 0.082) 2.250 4.395 ( 0.000 -1.949 0.332) 1.977 4.395 ( 0.000 1.949 0.332) 1.977 4.419 ( 0.000 -2.040 -2.089) 2.920 4.419 ( 0.000 2.040 -2.089) 2.920 4.507 ( 0.000 -2.437 -1.015) 2.640 4.507 ( 0.000 2.437 -1.015) 2.640 ======================= Grid point 59 (28/42) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.179 ( -0.033 -0.849 0.541) 1.007 1.179 ( 0.024 -0.849 0.541) 1.007 1.179 ( -0.024 0.849 0.541) 1.007 1.179 ( 0.033 0.849 0.541) 1.007 1.333 ( -1.120 -3.455 0.717) 3.702 1.333 ( 0.605 -3.422 0.717) 3.549 1.333 ( -0.605 3.423 0.717) 3.549 1.333 ( 1.120 3.455 0.717) 3.702 1.367 ( -0.347 -0.389 1.177) 1.287 1.367 ( 0.326 -0.384 1.177) 1.280 1.367 ( -0.326 0.384 1.177) 1.280 1.367 ( 0.347 0.389 1.177) 1.287 1.444 ( -1.224 -2.070 0.304) 2.425 1.444 ( 1.224 -2.070 0.304) 2.425 1.444 ( -1.224 2.070 0.304) 2.425 1.444 ( 1.224 2.070 0.304) 2.425 1.493 ( -1.278 -0.988 -0.185) 1.626 1.493 ( 1.006 -0.906 -0.185) 1.366 1.493 ( -1.006 0.906 -0.185) 1.366 1.493 ( 1.278 0.988 -0.185) 1.626 1.642 ( -1.385 -2.821 -2.212) 3.843 1.642 ( 1.348 -2.816 -2.212) 3.826 1.642 ( -1.348 2.816 -2.212) 3.826 1.642 ( 1.385 2.821 -2.212) 3.843 1.695 ( -0.877 -2.846 -2.032) 3.605 1.695 ( 0.876 -2.846 -2.032) 3.605 1.695 ( -0.876 2.846 -2.032) 3.605 1.695 ( 0.877 2.846 -2.032) 3.605 1.835 ( -0.706 -1.786 0.605) 2.014 1.835 ( 0.397 -1.762 0.605) 1.905 1.835 ( -0.397 1.762 0.605) 1.905 1.835 ( 0.706 1.786 0.605) 2.014 1.922 ( -0.537 -3.038 4.020) 5.067 1.922 ( 0.496 -3.036 4.020) 5.062 1.922 ( -0.496 3.036 4.020) 5.062 1.922 ( 0.537 3.038 4.020) 5.067 2.131 ( -1.210 -3.658 -0.745) 3.924 2.131 ( 1.209 -3.658 -0.745) 3.924 2.131 ( -1.209 3.658 -0.745) 3.924 2.131 ( 1.210 3.658 -0.745) 3.924 2.261 ( -0.093 -0.856 0.540) 1.017 2.261 ( 0.093 -0.856 0.540) 1.017 2.261 ( -0.093 0.856 0.540) 1.017 2.261 ( 0.093 0.856 0.540) 1.017 2.478 ( -2.467 -1.185 -2.639) 3.802 2.478 ( -0.852 0.254 -2.639) 2.784 2.478 ( 0.852 -0.254 -2.639) 2.784 2.478 ( 2.467 1.185 -2.639) 3.802 2.802 ( -0.500 -0.528 0.483) 0.874 2.802 ( 0.228 -0.479 0.483) 0.718 2.802 ( -0.228 0.479 0.484) 0.718 2.802 ( 0.500 0.528 0.484) 0.874 2.970 ( -0.975 -1.587 -1.310) 2.277 2.970 ( 0.938 -1.581 -1.310) 2.258 2.970 ( -0.938 1.581 -1.310) 2.258 2.970 ( 0.975 1.587 -1.310) 2.277 3.058 ( -1.180 -0.650 0.920) 1.631 3.058 ( -0.165 -0.284 0.920) 0.977 3.058 ( 0.165 0.284 0.920) 0.977 3.058 ( 1.180 0.650 0.920) 1.631 3.154 ( -0.631 -0.880 -0.966) 1.451 3.154 ( 0.189 -0.827 -0.966) 1.286 3.154 ( -0.189 0.827 -0.966) 1.286 3.154 ( 0.631 0.880 -0.966) 1.451 3.244 ( -4.008 -1.241 1.947) 4.625 3.244 ( -3.802 1.067 1.947) 4.403 3.244 ( 3.802 -1.067 1.947) 4.403 3.244 ( 4.008 1.241 1.947) 4.625 3.384 ( -3.614 -1.783 -1.858) 4.437 3.384 ( -0.607 -0.087 -1.858) 1.957 3.384 ( 0.607 0.087 -1.858) 1.957 3.384 ( 3.614 1.783 -1.858) 4.437 3.487 ( -3.550 -1.391 2.227) 4.415 3.487 ( -2.204 0.015 2.227) 3.133 3.487 ( 2.204 -0.015 2.227) 3.133 3.487 ( 3.550 1.391 2.227) 4.415 3.625 ( -0.999 -2.360 -0.818) 2.690 3.625 ( 0.441 -2.317 -0.818) 2.497 3.625 ( -0.441 2.317 -0.818) 2.497 3.625 ( 0.999 2.360 -0.818) 2.690 3.700 ( -0.404 -1.143 -0.099) 1.216 3.700 ( 0.401 -1.143 -0.099) 1.215 3.700 ( -0.401 1.143 -0.099) 1.215 3.700 ( 0.404 1.143 -0.099) 1.217 3.730 ( -0.877 -2.027 -0.540) 2.274 3.730 ( 0.749 -2.014 -0.540) 2.216 3.730 ( -0.749 2.014 -0.540) 2.216 3.730 ( 0.877 2.027 -0.540) 2.274 3.790 ( -0.744 -1.101 1.052) 1.695 3.790 ( 0.730 -1.098 1.052) 1.687 3.790 ( -0.730 1.098 1.052) 1.687 3.790 ( 0.744 1.101 1.052) 1.695 4.045 ( -1.460 -1.012 -2.185) 2.816 4.045 ( 1.037 -0.872 -2.185) 2.572 4.045 ( -1.037 0.872 -2.185) 2.572 4.045 ( 1.460 1.012 -2.185) 2.816 4.198 ( -3.768 -1.758 2.544) 4.875 4.198 ( -1.682 -0.498 2.544) 3.090 4.198 ( 1.682 0.498 2.544) 3.090 4.198 ( 3.768 1.758 2.544) 4.875 4.352 ( -1.883 -0.796 0.256) 2.061 4.352 ( -1.038 0.128 0.256) 1.077 4.352 ( 1.038 -0.128 0.256) 1.077 4.352 ( 1.883 0.796 0.256) 2.061 4.477 ( -2.511 -3.185 -1.089) 4.200 4.477 ( 1.982 -3.090 -1.089) 3.830 4.477 ( -1.982 3.090 -1.089) 3.830 4.477 ( 2.511 3.185 -1.089) 4.200 ======================= Grid point 78 (29/42) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 28 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.439 ( 0.000 0.000 -4.330) 4.330 0.439 ( 0.000 0.000 4.330) 4.330 0.500 ( 0.000 0.000 -7.203) 7.203 0.500 ( 0.000 0.000 7.203) 7.203 0.589 ( 0.000 0.000 -12.317) 12.317 0.589 ( 0.000 0.000 12.317) 12.317 0.611 ( 0.000 0.000 -7.526) 7.526 0.611 ( 0.000 0.000 7.526) 7.526 0.773 ( 0.000 0.000 -7.992) 7.992 0.773 ( 0.000 0.000 7.992) 7.992 0.847 ( 0.000 0.000 -3.302) 3.302 0.847 ( 0.000 0.000 3.302) 3.302 1.022 ( 0.000 0.000 -2.144) 2.144 1.022 ( 0.000 0.000 2.144) 2.144 1.110 ( 0.000 0.000 -0.407) 0.407 1.110 ( 0.000 0.000 0.407) 0.407 1.145 ( 0.000 0.000 -2.900) 2.900 1.145 ( 0.000 0.000 2.900) 2.900 1.231 ( 0.000 0.000 -1.675) 1.675 1.231 ( 0.000 0.000 1.675) 1.675 1.325 ( 0.000 0.000 -2.236) 2.236 1.325 ( 0.000 0.000 2.236) 2.236 1.346 ( 0.000 0.000 -0.917) 0.917 1.346 ( 0.000 0.000 0.917) 0.917 1.437 ( 0.000 0.000 -1.042) 1.042 1.437 ( 0.000 0.000 1.042) 1.042 1.507 ( 0.000 0.000 -2.683) 2.683 1.507 ( 0.000 0.000 2.683) 2.683 1.526 ( 0.000 0.000 -0.702) 0.702 1.526 ( 0.000 0.000 0.702) 0.702 1.624 ( 0.000 0.000 -5.193) 5.193 1.624 ( 0.000 0.000 5.193) 5.193 1.736 ( 0.000 0.000 -3.118) 3.118 1.736 ( 0.000 0.000 3.118) 3.118 1.741 ( 0.000 0.000 -3.325) 3.325 1.741 ( 0.000 0.000 3.325) 3.325 1.764 ( 0.000 0.000 -3.897) 3.897 1.764 ( 0.000 0.000 3.897) 3.897 1.952 ( 0.000 0.000 -3.170) 3.170 1.952 ( 0.000 0.000 3.170) 3.170 2.050 ( 0.000 0.000 -0.358) 0.358 2.050 ( 0.000 0.000 0.358) 0.358 2.115 ( 0.000 0.000 -0.823) 0.823 2.115 ( 0.000 0.000 0.823) 0.823 2.456 ( 0.000 0.000 -4.069) 4.069 2.456 ( 0.000 0.000 4.069) 4.069 2.480 ( 0.000 0.000 -2.252) 2.252 2.480 ( 0.000 0.000 2.252) 2.252 2.634 ( 0.000 0.000 -0.126) 0.126 2.634 ( 0.000 0.000 0.126) 0.126 2.662 ( 0.000 0.000 -0.073) 0.073 2.662 ( 0.000 0.000 0.073) 0.073 2.945 ( 0.000 0.000 -2.519) 2.519 2.945 ( 0.000 0.000 2.519) 2.519 3.040 ( 0.000 0.000 -0.627) 0.627 3.040 ( 0.000 0.000 0.627) 0.627 3.049 ( 0.000 0.000 -0.601) 0.601 3.049 ( 0.000 0.000 0.601) 0.601 3.082 ( 0.000 0.000 -1.470) 1.470 3.082 ( 0.000 0.000 1.470) 1.470 3.092 ( 0.000 0.000 -0.197) 0.197 3.092 ( 0.000 0.000 0.197) 0.197 3.110 ( 0.000 0.000 -4.125) 4.125 3.110 ( 0.000 0.000 4.125) 4.125 3.140 ( 0.000 0.000 -0.059) 0.059 3.140 ( 0.000 0.000 0.059) 0.059 3.162 ( 0.000 0.000 -2.553) 2.553 3.162 ( 0.000 0.000 2.553) 2.553 3.265 ( 0.000 0.000 -1.774) 1.774 3.265 ( 0.000 0.000 1.774) 1.774 3.348 ( 0.000 0.000 -0.096) 0.096 3.348 ( 0.000 0.000 0.096) 0.096 3.348 ( 0.000 0.000 -0.096) 0.096 3.348 ( 0.000 0.000 0.096) 0.096 3.387 ( 0.000 0.000 -0.803) 0.803 3.387 ( 0.000 0.000 0.803) 0.803 3.420 ( 0.000 0.000 -0.037) 0.037 3.420 ( 0.000 0.000 0.037) 0.037 3.422 ( 0.000 0.000 -0.097) 0.097 3.422 ( 0.000 0.000 0.097) 0.097 3.470 ( 0.000 0.000 -0.066) 0.066 3.470 ( 0.000 0.000 0.066) 0.066 3.586 ( 0.000 0.000 -2.311) 2.311 3.586 ( 0.000 0.000 2.311) 2.311 3.672 ( 0.000 0.000 -0.270) 0.270 3.672 ( 0.000 0.000 0.270) 0.270 3.696 ( 0.000 0.000 -1.419) 1.419 3.696 ( 0.000 0.000 1.419) 1.419 3.779 ( 0.000 0.000 -3.362) 3.362 3.779 ( 0.000 0.000 3.362) 3.362 3.949 ( 0.000 0.000 -4.320) 4.320 3.949 ( 0.000 0.000 4.320) 4.320 4.039 ( 0.000 0.000 -0.363) 0.363 4.039 ( 0.000 0.000 0.363) 0.363 4.235 ( 0.000 0.000 -2.585) 2.585 4.235 ( 0.000 0.000 2.585) 2.585 4.333 ( 0.000 0.000 -3.911) 3.911 4.333 ( 0.000 0.000 3.911) 3.911 4.379 ( 0.000 0.000 -1.851) 1.851 4.379 ( 0.000 0.000 1.851) 1.851 4.517 ( 0.000 0.000 -3.122) 3.122 4.517 ( 0.000 0.000 3.122) 3.122 4.576 ( 0.000 0.000 -0.234) 0.234 4.576 ( 0.000 0.000 0.234) 0.234 4.821 ( 0.000 0.000 -1.366) 1.366 4.821 ( 0.000 0.000 1.366) 1.366 4.886 ( 0.000 0.000 -0.844) 0.844 4.886 ( 0.000 0.000 0.844) 0.844 ======================= Grid point 80 (30/42) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.321 ( -0.000 0.000 0.000) 0.000 0.321 ( 0.000 0.000 0.000) 0.000 0.446 ( -0.000 0.000 0.000) 0.000 0.446 ( 0.000 0.000 0.000) 0.000 0.599 ( 0.000 0.000 -0.000) 0.000 0.599 ( 0.000 0.000 0.000) 0.000 0.757 ( -0.000 0.000 -0.000) 0.000 0.757 ( 0.000 0.000 0.000) 0.000 0.806 ( -0.000 0.000 0.000) 0.000 0.806 ( 0.000 0.000 0.000) 0.000 0.938 ( -0.000 0.000 0.000) 0.000 0.938 ( 0.000 0.000 0.000) 0.000 0.958 ( -0.000 0.000 -0.000) 0.000 0.958 ( 0.000 0.000 -0.000) 0.000 1.047 ( -0.000 0.000 0.000) 0.000 1.047 ( 0.000 0.000 0.000) 0.000 1.114 ( -0.000 0.000 -0.000) 0.000 1.114 ( 0.000 0.000 0.000) 0.000 1.247 ( 0.000 0.000 0.000) 0.000 1.247 ( 0.000 0.000 0.000) 0.000 1.309 ( -0.000 0.000 0.000) 0.000 1.309 ( 0.000 0.000 0.000) 0.000 1.320 ( 0.000 0.000 -0.000) 0.000 1.320 ( 0.000 0.000 0.000) 0.000 1.446 ( -0.000 0.000 0.000) 0.000 1.446 ( 0.000 0.000 0.000) 0.000 1.478 ( -0.000 0.000 0.000) 0.000 1.478 ( 0.000 0.000 0.000) 0.000 1.585 ( -0.000 0.000 -0.000) 0.000 1.585 ( 0.000 0.000 0.000) 0.000 1.589 ( -0.000 0.000 0.000) 0.000 1.589 ( 0.000 0.000 0.000) 0.000 1.735 ( 0.000 0.000 -0.000) 0.000 1.735 ( 0.000 0.000 0.000) 0.000 1.741 ( 0.000 0.000 -0.000) 0.000 1.741 ( 0.000 0.000 0.000) 0.000 1.863 ( 0.000 0.000 0.000) 0.000 1.863 ( 0.000 0.000 0.000) 0.000 1.888 ( -0.000 0.000 0.000) 0.000 1.888 ( -0.000 0.000 0.000) 0.000 2.067 ( -0.000 0.000 0.000) 0.000 2.067 ( 0.000 0.000 0.000) 0.000 2.109 ( -0.000 0.000 0.000) 0.000 2.109 ( 0.000 0.000 0.000) 0.000 2.400 ( -0.000 0.000 0.000) 0.000 2.400 ( 0.000 0.000 0.000) 0.000 2.523 ( -0.000 0.000 0.000) 0.000 2.523 ( 0.000 0.000 0.000) 0.000 2.634 ( -0.000 0.000 0.000) 0.000 2.634 ( 0.000 0.000 0.000) 0.000 2.661 ( 0.000 0.000 0.000) 0.000 2.661 ( 0.000 0.000 0.000) 0.000 2.957 ( -0.000 0.000 0.000) 0.000 2.957 ( 0.000 0.000 0.000) 0.000 3.027 ( -0.000 0.000 0.000) 0.000 3.027 ( 0.000 0.000 0.000) 0.000 3.040 ( -0.000 0.000 -0.000) 0.000 3.040 ( 0.000 0.000 0.000) 0.000 3.048 ( 0.000 0.000 0.000) 0.000 3.048 ( 0.000 0.000 0.000) 0.000 3.092 ( -0.000 0.000 0.000) 0.000 3.092 ( 0.000 0.000 0.000) 0.000 3.112 ( -0.000 0.000 0.000) 0.000 3.112 ( 0.000 0.000 0.000) 0.000 3.139 ( -0.000 0.000 0.000) 0.000 3.139 ( 0.000 0.000 0.000) 0.000 3.205 ( -0.000 0.000 0.000) 0.000 3.205 ( 0.000 0.000 0.000) 0.000 3.242 ( -0.000 0.000 0.000) 0.000 3.242 ( 0.000 0.000 0.000) 0.000 3.348 ( -0.000 0.000 0.000) 0.000 3.348 ( 0.000 0.000 0.000) 0.000 3.348 ( -0.000 0.000 -0.000) 0.000 3.348 ( 0.000 0.000 -0.000) 0.000 3.375 ( -0.000 0.000 0.000) 0.000 3.375 ( 0.000 0.000 0.000) 0.000 3.421 ( -0.000 0.000 -0.000) 0.000 3.421 ( 0.000 0.000 -0.000) 0.000 3.421 ( -0.000 0.000 0.000) 0.000 3.421 ( 0.000 0.000 0.000) 0.000 3.469 ( -0.000 0.000 0.000) 0.000 3.469 ( 0.000 0.000 0.000) 0.000 3.615 ( -0.000 0.000 -0.000) 0.000 3.615 ( 0.000 0.000 -0.000) 0.000 3.657 ( -0.000 0.000 0.000) 0.000 3.657 ( 0.000 0.000 0.000) 0.000 3.687 ( -0.000 0.000 -0.000) 0.000 3.687 ( 0.000 0.000 -0.000) 0.000 3.783 ( -0.000 0.000 0.000) 0.000 3.783 ( 0.000 0.000 0.000) 0.000 3.912 ( -0.000 0.000 0.000) 0.000 3.912 ( 0.000 0.000 0.000) 0.000 4.112 ( -0.000 0.000 0.000) 0.000 4.112 ( 0.000 0.000 0.000) 0.000 4.225 ( -0.000 0.000 0.000) 0.000 4.225 ( 0.000 0.000 0.000) 0.000 4.330 ( -0.000 0.000 0.000) 0.000 4.330 ( 0.000 0.000 0.000) 0.000 4.350 ( -0.000 0.000 0.000) 0.000 4.350 ( 0.000 0.000 0.000) 0.000 4.545 ( -0.000 0.000 0.000) 0.000 4.545 ( 0.000 0.000 0.000) 0.000 4.614 ( -0.000 0.000 0.000) 0.000 4.614 ( 0.000 0.000 0.000) 0.000 4.715 ( -0.000 0.000 0.000) 0.000 4.715 ( 0.000 0.000 0.000) 0.000 4.963 ( 0.000 0.000 0.000) 0.000 4.963 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 84 (31/42) ======================= q-point: ( 0.00 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.391 ( 0.000 -1.516 -13.484) 13.569 0.391 ( 0.000 -1.516 13.484) 13.569 0.481 ( 0.000 5.335 -3.116) 6.178 0.481 ( 0.000 5.335 3.116) 6.178 0.643 ( 0.000 5.307 -7.245) 8.981 0.643 ( 0.000 5.307 7.245) 8.981 0.787 ( 0.000 10.916 -3.430) 11.442 0.787 ( 0.000 10.916 3.430) 11.442 0.818 ( 0.000 2.931 -0.794) 3.037 0.818 ( 0.000 2.931 0.794) 3.037 0.917 ( 0.000 7.925 -7.599) 10.980 0.917 ( 0.000 7.925 7.599) 10.980 1.097 ( 0.000 1.611 -1.766) 2.390 1.097 ( 0.000 1.611 1.766) 2.390 1.107 ( 0.000 5.528 -1.096) 5.635 1.107 ( 0.000 5.528 1.096) 5.635 1.210 ( 0.000 6.418 -0.405) 6.430 1.210 ( 0.000 6.418 0.405) 6.430 1.286 ( 0.000 3.919 -0.948) 4.032 1.286 ( 0.000 3.919 0.948) 4.032 1.353 ( 0.000 3.620 -0.630) 3.674 1.353 ( 0.000 3.620 0.630) 3.674 1.413 ( 0.000 4.955 -1.053) 5.066 1.413 ( 0.000 4.955 1.053) 5.066 1.437 ( 0.000 0.088 -1.197) 1.200 1.437 ( 0.000 0.088 1.197) 1.200 1.480 ( 0.000 -1.629 -0.159) 1.637 1.480 ( 0.000 -1.629 0.159) 1.637 1.536 ( 0.000 1.743 -1.451) 2.268 1.536 ( 0.000 1.743 1.451) 2.268 1.648 ( 0.000 2.511 -3.432) 4.252 1.648 ( 0.000 2.511 3.432) 4.252 1.693 ( 0.000 -0.529 -0.297) 0.607 1.693 ( 0.000 -0.529 0.297) 0.607 1.793 ( 0.000 4.163 -2.950) 5.102 1.793 ( 0.000 4.163 2.950) 5.102 1.825 ( 0.000 3.874 -2.310) 4.510 1.825 ( 0.000 3.874 2.310) 4.510 1.939 ( 0.000 -1.250 -2.776) 3.044 1.939 ( 0.000 -1.250 2.776) 3.044 2.024 ( 0.000 -2.181 -0.323) 2.205 2.024 ( 0.000 -2.181 0.323) 2.205 2.118 ( 0.000 0.551 -0.441) 0.706 2.118 ( 0.000 0.551 0.441) 0.706 2.423 ( 0.000 -2.197 -3.211) 3.890 2.423 ( 0.000 -2.197 3.211) 3.890 2.460 ( 0.000 -1.517 -2.238) 2.704 2.460 ( 0.000 -1.517 2.238) 2.704 2.686 ( 0.000 3.422 -0.473) 3.454 2.686 ( 0.000 3.422 0.473) 3.454 2.687 ( 0.000 2.622 -0.293) 2.638 2.687 ( 0.000 2.622 0.293) 2.638 2.912 ( 0.000 -1.736 -1.446) 2.259 2.912 ( 0.000 -1.736 1.446) 2.259 2.981 ( 0.000 -3.843 -1.055) 3.985 2.981 ( 0.000 -3.843 1.055) 3.985 3.007 ( 0.000 -2.062 -0.588) 2.144 3.007 ( 0.000 -2.062 0.588) 2.144 3.059 ( 0.000 -0.913 -0.245) 0.945 3.059 ( 0.000 -0.913 0.245) 0.945 3.122 ( 0.000 2.520 -1.584) 2.976 3.122 ( 0.000 2.520 1.584) 2.976 3.144 ( 0.000 1.846 -0.714) 1.979 3.144 ( 0.000 1.846 0.714) 1.979 3.200 ( 0.000 2.444 -1.912) 3.103 3.200 ( 0.000 2.444 1.912) 3.103 3.224 ( 0.000 2.738 -0.181) 2.744 3.224 ( 0.000 2.738 0.181) 2.744 3.289 ( 0.000 2.173 -0.352) 2.202 3.289 ( 0.000 2.173 0.352) 2.202 3.342 ( 0.000 1.605 -1.347) 2.095 3.342 ( 0.000 1.605 1.347) 2.095 3.380 ( 0.000 1.560 -0.540) 1.651 3.380 ( 0.000 1.560 0.540) 1.651 3.439 ( 0.000 5.378 -0.202) 5.382 3.439 ( 0.000 5.378 0.202) 5.382 3.449 ( 0.000 5.845 -0.104) 5.846 3.449 ( 0.000 5.845 0.104) 5.846 3.470 ( 0.000 2.603 -0.153) 2.608 3.470 ( 0.000 2.603 0.153) 2.608 3.551 ( 0.000 4.801 -1.610) 5.064 3.551 ( 0.000 4.801 1.610) 5.064 3.608 ( 0.000 2.580 -0.187) 2.586 3.608 ( 0.000 2.580 0.187) 2.586 3.705 ( 0.000 1.736 -0.645) 1.852 3.705 ( 0.000 1.736 0.645) 1.852 3.726 ( 0.000 3.314 -2.543) 4.178 3.726 ( 0.000 3.314 2.543) 4.178 3.802 ( 0.000 2.447 -1.982) 3.149 3.802 ( 0.000 2.447 1.982) 3.149 4.021 ( 0.000 -1.266 -2.223) 2.559 4.021 ( 0.000 -1.266 2.223) 2.559 4.052 ( 0.000 7.575 -0.571) 7.596 4.052 ( 0.000 7.575 0.571) 7.596 4.199 ( 0.000 -3.788 -2.405) 4.487 4.199 ( 0.000 -3.788 2.405) 4.487 4.303 ( 0.000 -2.609 -1.674) 3.099 4.303 ( 0.000 -2.609 1.674) 3.099 4.339 ( 0.000 -3.769 -2.232) 4.380 4.339 ( 0.000 -3.769 2.232) 4.380 4.476 ( 0.000 -4.105 -2.745) 4.938 4.476 ( 0.000 -4.105 2.745) 4.938 4.540 ( 0.000 -3.703 -0.765) 3.781 4.540 ( 0.000 -3.703 0.765) 3.781 4.746 ( 0.000 -7.013 -0.092) 7.013 4.746 ( 0.000 -7.013 0.092) 7.013 4.818 ( 0.000 -5.845 -1.948) 6.161 4.818 ( 0.000 -5.845 1.948) 6.161 ======================= Grid point 86 (32/42) ======================= q-point: (-0.50 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.355 ( 0.000 5.107 0.000) 5.107 0.355 ( 0.000 5.107 0.000) 5.107 0.466 ( 0.000 4.835 0.000) 4.835 0.466 ( -0.000 4.835 0.000) 4.835 0.701 ( 0.000 -0.489 -0.000) 0.489 0.701 ( 0.000 -0.489 -0.000) 0.489 0.705 ( 0.000 8.398 0.000) 8.398 0.705 ( -0.000 8.398 0.000) 8.398 0.938 ( -0.000 6.406 0.000) 6.406 0.938 ( 0.000 6.406 0.000) 6.406 0.980 ( -0.000 4.304 0.000) 4.304 0.980 ( 0.000 4.304 0.000) 4.304 1.012 ( -0.000 6.993 0.000) 6.993 1.012 ( 0.000 6.993 0.000) 6.993 1.100 ( -0.000 4.405 0.000) 4.405 1.100 ( 0.000 4.405 0.000) 4.405 1.198 ( -0.000 7.939 0.000) 7.939 1.198 ( 0.000 7.939 0.000) 7.939 1.237 ( 0.000 1.169 0.000) 1.169 1.237 ( 0.000 1.169 0.000) 1.169 1.379 ( -0.000 4.291 0.000) 4.291 1.379 ( 0.000 4.291 0.000) 4.291 1.386 ( -0.000 5.270 -0.000) 5.270 1.386 ( 0.000 5.270 -0.000) 5.270 1.440 ( -0.000 0.398 0.000) 0.398 1.440 ( 0.000 0.398 0.000) 0.398 1.482 ( -0.000 0.372 0.000) 0.372 1.482 ( 0.000 0.372 0.000) 0.372 1.569 ( -0.000 -0.140 0.000) 0.140 1.569 ( 0.000 -0.140 0.000) 0.140 1.604 ( -0.000 2.154 0.000) 2.154 1.604 ( 0.000 2.154 0.000) 2.154 1.732 ( 0.000 0.613 0.000) 0.613 1.732 ( 0.000 0.613 0.000) 0.613 1.796 ( -0.000 4.318 0.000) 4.318 1.796 ( 0.000 4.318 0.000) 4.318 1.869 ( 0.000 0.995 0.000) 0.995 1.869 ( 0.000 0.995 0.000) 0.995 1.901 ( -0.000 0.894 0.000) 0.894 1.901 ( 0.000 0.894 0.000) 0.894 2.037 ( -0.000 -2.507 0.000) 2.507 2.037 ( 0.000 -2.507 0.000) 2.507 2.104 ( -0.000 -0.059 0.000) 0.059 2.104 ( 0.000 -0.059 0.000) 0.059 2.392 ( -0.000 -0.569 0.000) 0.569 2.392 ( 0.000 -0.569 0.000) 0.569 2.488 ( -0.000 -2.726 0.000) 2.726 2.488 ( 0.000 -2.726 0.000) 2.726 2.687 ( 0.000 3.883 0.000) 3.883 2.687 ( 0.000 3.883 0.000) 3.883 2.687 ( -0.000 2.255 -0.000) 2.255 2.687 ( 0.000 2.255 -0.000) 2.255 2.923 ( -0.000 -1.958 0.000) 1.958 2.923 ( 0.000 -1.958 0.000) 1.958 2.971 ( 0.000 -2.329 0.000) 2.329 2.971 ( 0.000 -2.329 0.000) 2.329 3.004 ( 0.000 -2.585 0.000) 2.585 3.004 ( 0.000 -2.585 0.000) 2.585 3.045 ( 0.000 -0.734 0.000) 0.734 3.045 ( -0.000 -0.734 0.000) 0.734 3.127 ( -0.000 2.492 0.000) 2.492 3.127 ( 0.000 2.492 0.000) 2.492 3.138 ( -0.000 2.302 0.000) 2.302 3.138 ( 0.000 2.302 0.000) 2.302 3.185 ( 0.000 1.792 0.000) 1.792 3.185 ( 0.000 1.792 0.000) 1.792 3.267 ( -0.000 1.391 0.000) 1.391 3.267 ( 0.000 1.391 0.000) 1.391 3.274 ( -0.000 3.655 0.000) 3.655 3.274 ( 0.000 3.655 0.000) 3.655 3.316 ( -0.000 0.941 0.000) 0.941 3.316 ( 0.000 0.941 0.000) 0.941 3.390 ( -0.000 2.469 0.000) 2.469 3.390 ( 0.000 2.469 0.000) 2.469 3.436 ( -0.000 6.082 0.000) 6.082 3.436 ( 0.000 6.082 0.000) 6.082 3.449 ( -0.000 5.464 0.000) 5.464 3.449 ( 0.000 5.464 0.000) 5.464 3.473 ( -0.000 2.010 0.000) 2.010 3.473 ( 0.000 2.010 0.000) 2.010 3.540 ( 0.000 4.240 0.000) 4.240 3.540 ( 0.000 4.240 0.000) 4.240 3.673 ( -0.000 4.473 -0.000) 4.473 3.673 ( 0.000 4.473 -0.000) 4.473 3.675 ( -0.000 1.838 0.000) 1.838 3.675 ( 0.000 1.838 0.000) 1.838 3.707 ( -0.000 2.500 -0.000) 2.500 3.707 ( 0.000 2.500 -0.000) 2.500 3.803 ( 0.000 2.116 0.000) 2.116 3.803 ( 0.000 2.116 0.000) 2.116 3.983 ( 0.000 5.666 0.000) 5.666 3.983 ( 0.000 5.666 0.000) 5.666 4.095 ( -0.000 -1.784 0.000) 1.784 4.095 ( 0.000 -1.784 0.000) 1.784 4.187 ( -0.000 -3.900 -0.000) 3.900 4.187 ( 0.000 -3.900 -0.000) 3.900 4.312 ( -0.000 -1.351 0.000) 1.351 4.312 ( 0.000 -1.351 0.000) 1.351 4.317 ( -0.000 -3.339 -0.000) 3.339 4.317 ( 0.000 -3.339 -0.000) 3.339 4.503 ( -0.000 -4.252 0.000) 4.252 4.503 ( 0.000 -4.252 0.000) 4.252 4.571 ( -0.000 -4.327 0.000) 4.327 4.571 ( 0.000 -4.327 0.000) 4.327 4.665 ( -0.000 -4.482 0.000) 4.482 4.665 ( 0.000 -4.482 0.000) 4.482 4.872 ( 0.000 -8.025 0.000) 8.025 4.872 ( 0.000 -8.025 0.000) 8.025 ======================= Grid point 90 (33/42) ======================= q-point: ( 0.00 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( 0.000 12.600 -4.791) 13.480 0.515 ( 0.000 12.600 4.791) 13.480 0.653 ( 0.000 11.382 -0.061) 11.382 0.653 ( 0.000 11.382 0.061) 11.382 0.791 ( 0.000 9.670 -3.235) 10.197 0.791 ( 0.000 9.670 3.235) 10.197 0.908 ( 0.000 7.362 -3.048) 7.968 0.908 ( 0.000 7.362 3.048) 7.968 0.998 ( 0.000 10.185 -1.167) 10.252 0.998 ( 0.000 10.185 1.167) 10.252 1.057 ( 0.000 5.812 -3.574) 6.823 1.057 ( 0.000 5.812 3.574) 6.823 1.131 ( 0.000 3.386 -1.825) 3.847 1.131 ( 0.000 3.386 1.825) 3.847 1.237 ( 0.000 5.767 -0.445) 5.784 1.237 ( 0.000 5.767 0.445) 5.784 1.318 ( 0.000 0.021 -0.310) 0.310 1.318 ( 0.000 0.021 0.310) 0.310 1.368 ( 0.000 4.970 -1.146) 5.101 1.368 ( 0.000 4.970 1.146) 5.101 1.432 ( 0.000 3.566 -1.259) 3.782 1.432 ( 0.000 3.566 1.259) 3.782 1.454 ( 0.000 6.047 -0.641) 6.081 1.454 ( 0.000 6.047 0.641) 6.081 1.477 ( 0.000 3.890 -0.685) 3.950 1.477 ( 0.000 3.890 0.685) 3.950 1.548 ( 0.000 5.407 -1.669) 5.659 1.548 ( 0.000 5.407 1.669) 5.659 1.577 ( 0.000 2.013 -0.723) 2.139 1.577 ( 0.000 2.013 0.723) 2.139 1.660 ( 0.000 1.234 -0.898) 1.526 1.660 ( 0.000 1.234 0.898) 1.526 1.807 ( 0.000 8.414 -6.207) 10.456 1.807 ( 0.000 8.414 6.207) 10.456 1.856 ( 0.000 0.028 -2.964) 2.964 1.856 ( 0.000 0.028 2.964) 2.964 1.891 ( 0.000 1.750 -3.195) 3.643 1.891 ( 0.000 1.750 3.195) 3.643 1.925 ( 0.000 2.302 -2.984) 3.769 1.925 ( 0.000 2.302 2.984) 3.769 2.023 ( 0.000 4.783 -1.138) 4.916 2.023 ( 0.000 4.783 1.138) 4.916 2.145 ( 0.000 2.539 -0.581) 2.605 2.145 ( 0.000 2.539 0.581) 2.605 2.391 ( 0.000 -1.095 -1.635) 1.968 2.391 ( 0.000 -1.095 1.635) 1.968 2.434 ( 0.000 -1.067 -1.766) 2.063 2.434 ( 0.000 -1.067 1.766) 2.063 2.731 ( 0.000 2.023 -0.411) 2.065 2.731 ( 0.000 2.023 0.411) 2.065 2.750 ( 0.000 2.601 -0.852) 2.737 2.750 ( 0.000 2.601 0.852) 2.737 2.908 ( 0.000 1.257 -0.204) 1.274 2.908 ( 0.000 1.257 0.204) 1.274 2.938 ( 0.000 -0.557 -0.552) 0.784 2.938 ( 0.000 -0.557 0.552) 0.784 2.982 ( 0.000 -0.549 -0.324) 0.637 2.982 ( 0.000 -0.549 0.324) 0.637 3.055 ( 0.000 0.371 -1.010) 1.076 3.055 ( 0.000 0.371 1.010) 1.076 3.159 ( 0.000 1.495 -0.047) 1.496 3.159 ( 0.000 1.495 0.047) 1.496 3.185 ( 0.000 2.442 -0.339) 2.465 3.185 ( 0.000 2.442 0.339) 2.465 3.214 ( 0.000 -0.604 -0.425) 0.739 3.214 ( 0.000 -0.604 0.425) 0.739 3.236 ( 0.000 0.057 -0.138) 0.150 3.236 ( 0.000 0.057 0.138) 0.150 3.325 ( 0.000 1.485 -0.505) 1.569 3.325 ( 0.000 1.485 0.505) 1.569 3.393 ( 0.000 0.999 -1.152) 1.525 3.393 ( 0.000 0.999 1.152) 1.525 3.442 ( 0.000 4.181 -1.952) 4.614 3.442 ( 0.000 4.181 1.952) 4.614 3.508 ( 0.000 2.062 -0.277) 2.080 3.508 ( 0.000 2.062 0.277) 2.080 3.529 ( 0.000 2.540 -1.336) 2.870 3.529 ( 0.000 2.540 1.336) 2.870 3.546 ( 0.000 2.740 -0.969) 2.906 3.546 ( 0.000 2.740 0.969) 2.906 3.634 ( 0.000 4.883 -0.677) 4.930 3.634 ( 0.000 4.883 0.677) 4.930 3.696 ( 0.000 5.648 -0.234) 5.653 3.696 ( 0.000 5.648 0.234) 5.653 3.739 ( 0.000 2.088 -1.334) 2.478 3.739 ( 0.000 2.088 1.334) 2.478 3.798 ( 0.000 3.004 -2.887) 4.167 3.798 ( 0.000 3.004 2.887) 4.167 3.855 ( 0.000 2.436 -2.326) 3.369 3.855 ( 0.000 2.436 2.326) 3.369 3.967 ( 0.000 -4.277 -3.236) 5.363 3.967 ( 0.000 -4.277 3.236) 5.363 4.084 ( 0.000 -6.542 -0.149) 6.544 4.084 ( 0.000 -6.542 0.149) 6.544 4.126 ( 0.000 -1.946 -2.149) 2.899 4.126 ( 0.000 -1.946 2.149) 2.899 4.238 ( 0.000 -4.980 -1.341) 5.158 4.238 ( 0.000 -4.980 1.341) 5.158 4.307 ( 0.000 1.536 -4.902) 5.137 4.307 ( 0.000 1.536 4.902) 5.137 4.361 ( 0.000 -7.616 -2.974) 8.176 4.361 ( 0.000 -7.616 2.974) 8.176 4.444 ( 0.000 -4.927 -0.327) 4.938 4.444 ( 0.000 -4.927 0.327) 4.938 4.611 ( 0.000 -5.725 -2.041) 6.078 4.611 ( 0.000 -5.725 2.041) 6.078 4.707 ( 0.000 -4.824 -5.012) 6.956 4.707 ( 0.000 -4.824 5.012) 6.956 ======================= Grid point 92 (34/42) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( 0.000 12.529 0.000) 12.529 0.535 ( 0.000 12.529 0.000) 12.529 0.651 ( -0.000 13.094 0.000) 13.094 0.651 ( 0.000 13.094 0.000) 13.094 0.762 ( -0.000 6.579 0.000) 6.579 0.762 ( 0.000 6.579 0.000) 6.579 0.879 ( -0.000 9.583 0.000) 9.583 0.879 ( 0.000 9.583 0.000) 9.583 1.051 ( -0.000 6.776 0.000) 6.776 1.051 ( 0.000 6.776 0.000) 6.776 1.071 ( -0.000 4.382 0.000) 4.382 1.071 ( 0.000 4.382 0.000) 4.382 1.167 ( 0.000 7.033 0.000) 7.033 1.167 ( 0.000 7.033 0.000) 7.033 1.206 ( -0.000 6.443 0.000) 6.443 1.206 ( 0.000 6.443 0.000) 6.443 1.285 ( 0.000 2.882 0.000) 2.882 1.285 ( 0.000 2.882 0.000) 2.882 1.345 ( -0.000 1.593 0.000) 1.593 1.345 ( 0.000 1.593 0.000) 1.593 1.421 ( -0.000 7.044 0.000) 7.044 1.421 ( 0.000 7.044 0.000) 7.044 1.452 ( 0.000 1.479 0.000) 1.479 1.452 ( 0.000 1.479 0.000) 1.479 1.526 ( -0.000 5.320 0.000) 5.320 1.526 ( 0.000 5.320 0.000) 5.320 1.526 ( -0.000 4.509 -0.000) 4.509 1.526 ( 0.000 4.509 -0.000) 4.509 1.600 ( -0.000 3.167 0.000) 3.167 1.600 ( 0.000 3.167 0.000) 3.167 1.650 ( 0.000 2.186 0.000) 2.186 1.650 ( 0.000 2.186 0.000) 2.186 1.812 ( 0.000 6.600 0.000) 6.600 1.812 ( 0.000 6.600 0.000) 6.600 1.855 ( 0.000 0.141 0.000) 0.141 1.855 ( 0.000 0.141 0.000) 0.141 1.905 ( -0.000 0.321 0.000) 0.321 1.905 ( 0.000 0.321 0.000) 0.321 1.923 ( 0.000 4.043 0.000) 4.043 1.923 ( 0.000 4.043 0.000) 4.043 2.025 ( -0.000 4.121 0.000) 4.121 2.025 ( 0.000 4.121 0.000) 4.121 2.130 ( -0.000 3.044 0.000) 3.044 2.130 ( 0.000 3.044 0.000) 3.044 2.386 ( -0.000 0.074 0.000) 0.074 2.386 ( 0.000 0.074 0.000) 0.074 2.436 ( -0.000 -2.390 0.000) 2.390 2.436 ( 0.000 -2.390 0.000) 2.390 2.731 ( 0.000 2.021 0.000) 2.021 2.731 ( 0.000 2.021 0.000) 2.021 2.750 ( 0.000 2.424 0.000) 2.424 2.750 ( 0.000 2.424 0.000) 2.424 2.909 ( 0.000 0.668 0.000) 0.668 2.909 ( 0.000 0.668 0.000) 0.668 2.949 ( -0.000 -0.113 0.000) 0.113 2.949 ( 0.000 -0.113 0.000) 0.113 2.980 ( 0.000 -0.131 0.000) 0.131 2.980 ( 0.000 -0.131 0.000) 0.131 3.044 ( 0.000 0.531 0.000) 0.531 3.044 ( -0.000 0.531 0.000) 0.531 3.171 ( -0.000 2.203 0.000) 2.203 3.171 ( 0.000 2.203 0.000) 2.203 3.173 ( -0.000 1.633 0.000) 1.633 3.173 ( 0.000 1.633 0.000) 1.633 3.209 ( -0.000 1.208 0.000) 1.208 3.209 ( 0.000 1.208 0.000) 1.208 3.243 ( -0.000 -1.803 0.000) 1.803 3.243 ( 0.000 -1.803 0.000) 1.803 3.330 ( -0.000 1.773 0.000) 1.773 3.330 ( 0.000 1.773 0.000) 1.773 3.368 ( -0.000 1.929 0.000) 1.929 3.368 ( 0.000 1.929 0.000) 1.929 3.471 ( 0.000 4.483 0.000) 4.483 3.471 ( -0.000 4.483 0.000) 4.483 3.493 ( -0.000 0.907 0.000) 0.907 3.493 ( 0.000 0.907 0.000) 0.907 3.535 ( -0.000 2.180 0.000) 2.180 3.535 ( 0.000 2.180 0.000) 2.180 3.544 ( -0.000 3.416 -0.000) 3.416 3.544 ( 0.000 3.416 -0.000) 3.416 3.624 ( -0.000 5.387 0.000) 5.387 3.624 ( 0.000 5.387 0.000) 5.387 3.724 ( -0.000 3.069 -0.000) 3.069 3.724 ( 0.000 3.069 -0.000) 3.069 3.729 ( -0.000 2.757 0.000) 2.757 3.729 ( 0.000 2.757 0.000) 2.757 3.809 ( -0.000 5.984 0.000) 5.984 3.809 ( 0.000 5.984 0.000) 5.984 3.837 ( -0.000 0.232 0.000) 0.232 3.837 ( 0.000 0.232 0.000) 0.232 4.011 ( -0.000 -4.960 0.000) 4.960 4.011 ( 0.000 -4.960 0.000) 4.960 4.040 ( -0.000 -3.826 0.000) 3.826 4.040 ( 0.000 -3.826 0.000) 3.826 4.110 ( 0.000 -2.032 0.000) 2.032 4.110 ( 0.000 -2.032 0.000) 2.032 4.234 ( -0.000 -4.694 0.000) 4.694 4.234 ( 0.000 -4.694 0.000) 4.694 4.280 ( 0.000 -3.775 0.000) 3.775 4.280 ( 0.000 -3.775 0.000) 3.775 4.413 ( -0.000 -2.813 0.000) 2.813 4.413 ( 0.000 -2.813 0.000) 2.813 4.456 ( -0.000 -7.131 0.000) 7.131 4.456 ( 0.000 -7.131 0.000) 7.131 4.581 ( -0.000 -3.647 0.000) 3.647 4.581 ( 0.000 -3.647 0.000) 3.647 4.722 ( 0.000 -6.279 0.000) 6.279 4.722 ( 0.000 -6.279 0.000) 6.279 ======================= Grid point 96 (35/42) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.793 ( 0.000 14.782 -0.250) 14.784 0.793 ( 0.000 14.782 0.250) 14.784 0.878 ( 0.000 11.396 -1.089) 11.448 0.878 ( 0.000 11.396 1.089) 11.448 0.987 ( 0.000 9.658 -1.094) 9.720 0.987 ( 0.000 9.658 1.094) 9.720 1.094 ( 0.000 11.183 -2.313) 11.419 1.094 ( 0.000 11.183 2.313) 11.419 1.153 ( 0.000 5.360 -0.235) 5.365 1.153 ( 0.000 5.360 0.235) 5.365 1.182 ( 0.000 8.118 -2.600) 8.524 1.182 ( 0.000 8.118 2.600) 8.524 1.214 ( 0.000 4.769 -1.344) 4.955 1.214 ( 0.000 4.769 1.344) 4.955 1.289 ( 0.000 0.820 -0.043) 0.821 1.289 ( 0.000 0.820 0.043) 0.821 1.341 ( 0.000 1.532 -1.277) 1.995 1.341 ( 0.000 1.532 1.277) 1.995 1.400 ( 0.000 4.227 -0.207) 4.232 1.400 ( 0.000 4.227 0.207) 4.232 1.505 ( 0.000 1.090 -1.623) 1.955 1.505 ( 0.000 1.090 1.623) 1.955 1.564 ( 0.000 3.567 -0.921) 3.684 1.564 ( 0.000 3.567 0.921) 3.684 1.592 ( 0.000 2.297 -0.886) 2.462 1.592 ( 0.000 2.297 0.886) 2.462 1.615 ( 0.000 2.518 -2.603) 3.621 1.615 ( 0.000 2.518 2.603) 3.621 1.636 ( 0.000 7.333 -0.123) 7.334 1.636 ( 0.000 7.333 0.123) 7.334 1.713 ( 0.000 1.766 -0.500) 1.836 1.713 ( 0.000 1.766 0.500) 1.836 1.832 ( 0.000 1.418 -0.200) 1.432 1.832 ( 0.000 1.418 0.200) 1.432 1.864 ( 0.000 -0.758 -3.592) 3.671 1.864 ( 0.000 -0.758 3.592) 3.671 1.964 ( 0.000 5.942 -1.874) 6.231 1.964 ( 0.000 5.942 1.874) 6.231 2.021 ( 0.000 4.812 -2.094) 5.248 2.021 ( 0.000 4.812 2.094) 5.248 2.187 ( 0.000 9.080 -3.009) 9.565 2.187 ( 0.000 9.080 3.009) 9.565 2.225 ( 0.000 5.426 -1.444) 5.615 2.225 ( 0.000 5.426 1.444) 5.615 2.383 ( 0.000 0.274 -0.142) 0.309 2.383 ( 0.000 0.274 0.142) 0.309 2.424 ( 0.000 0.245 -0.596) 0.645 2.424 ( 0.000 0.245 0.596) 0.645 2.761 ( 0.000 1.111 -0.274) 1.144 2.761 ( 0.000 1.111 0.274) 1.144 2.783 ( 0.000 0.938 -0.612) 1.120 2.783 ( 0.000 0.938 0.612) 1.120 2.939 ( 0.000 1.271 -1.178) 1.732 2.939 ( 0.000 1.271 1.178) 1.732 2.958 ( 0.000 2.700 -2.451) 3.647 2.958 ( 0.000 2.700 2.451) 3.647 2.988 ( 0.000 1.165 -0.611) 1.316 2.988 ( 0.000 1.165 0.611) 1.316 3.057 ( 0.000 -0.666 -2.683) 2.764 3.057 ( 0.000 -0.666 2.683) 2.764 3.188 ( 0.000 0.971 -1.119) 1.482 3.188 ( 0.000 0.971 1.119) 1.482 3.203 ( 0.000 0.483 -0.749) 0.891 3.203 ( 0.000 0.483 0.749) 0.891 3.228 ( 0.000 0.402 -0.657) 0.770 3.228 ( 0.000 0.402 0.657) 0.770 3.245 ( 0.000 2.090 -0.273) 2.108 3.245 ( 0.000 2.090 0.273) 2.108 3.350 ( 0.000 1.432 -0.385) 1.482 3.350 ( 0.000 1.432 0.385) 1.482 3.389 ( 0.000 -0.472 -0.459) 0.658 3.389 ( 0.000 -0.472 0.459) 0.658 3.505 ( 0.000 1.441 -1.809) 2.313 3.505 ( 0.000 1.441 1.809) 2.313 3.522 ( 0.000 -1.012 -0.530) 1.142 3.522 ( 0.000 -1.012 0.530) 1.142 3.547 ( 0.000 0.473 -0.737) 0.876 3.547 ( 0.000 0.473 0.737) 0.876 3.565 ( 0.000 0.356 -0.392) 0.529 3.565 ( 0.000 0.356 0.392) 0.529 3.717 ( 0.000 0.798 -1.253) 1.486 3.717 ( 0.000 0.798 1.253) 1.486 3.760 ( 0.000 -0.598 -1.353) 1.479 3.760 ( 0.000 -0.598 1.353) 1.480 3.771 ( 0.000 -1.187 -1.171) 1.668 3.771 ( 0.000 -1.187 1.171) 1.668 3.799 ( 0.000 0.218 -0.558) 0.599 3.799 ( 0.000 0.218 0.558) 0.599 3.873 ( 0.000 -3.506 -0.565) 3.551 3.873 ( 0.000 -3.506 0.565) 3.551 3.912 ( 0.000 3.151 -1.140) 3.351 3.912 ( 0.000 3.151 1.140) 3.351 3.950 ( 0.000 -6.299 -1.567) 6.491 3.950 ( 0.000 -6.299 1.567) 6.491 4.093 ( 0.000 -1.213 -1.743) 2.123 4.093 ( 0.000 -1.213 1.743) 2.123 4.135 ( 0.000 -5.365 -2.208) 5.801 4.135 ( 0.000 -5.365 2.208) 5.801 4.239 ( 0.000 -2.744 -4.874) 5.593 4.239 ( 0.000 -2.744 4.874) 5.593 4.293 ( 0.000 -1.662 -1.599) 2.306 4.293 ( 0.000 -1.662 1.599) 2.306 4.415 ( 0.000 0.481 -1.430) 1.508 4.415 ( 0.000 0.481 1.430) 1.508 4.530 ( 0.000 -3.070 -1.497) 3.416 4.530 ( 0.000 -3.070 1.497) 3.416 4.639 ( 0.000 -2.569 -5.436) 6.013 4.639 ( 0.000 -2.569 5.436) 6.013 ======================= Grid point 98 (36/42) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( 0.000 12.907 0.000) 12.907 0.789 ( 0.000 12.907 0.000) 12.907 0.917 ( -0.000 13.174 -0.000) 13.174 0.917 ( -0.000 13.174 0.000) 13.174 0.934 ( 0.000 10.603 0.000) 10.603 0.934 ( 0.000 10.603 0.000) 10.603 1.071 ( 0.000 9.989 0.000) 9.989 1.071 ( 0.000 9.989 0.000) 9.989 1.156 ( 0.000 5.069 0.000) 5.069 1.156 ( 0.000 5.069 0.000) 5.069 1.195 ( -0.000 6.654 0.000) 6.654 1.195 ( 0.000 6.654 0.000) 6.654 1.277 ( -0.000 5.404 -0.000) 5.404 1.277 ( 0.000 5.404 0.000) 5.404 1.293 ( -0.000 2.289 0.000) 2.289 1.293 ( 0.000 2.289 0.000) 2.289 1.336 ( -0.000 0.662 0.000) 0.662 1.336 ( 0.000 0.662 0.000) 0.662 1.368 ( -0.000 5.953 0.000) 5.953 1.368 ( 0.000 5.953 0.000) 5.953 1.482 ( 0.000 1.391 0.000) 1.391 1.482 ( 0.000 1.391 0.000) 1.391 1.567 ( -0.000 3.630 0.000) 3.630 1.567 ( 0.000 3.630 0.000) 3.630 1.594 ( -0.000 2.403 0.000) 2.403 1.594 ( 0.000 2.403 0.000) 2.403 1.604 ( 0.000 3.810 0.000) 3.810 1.604 ( -0.000 3.810 0.000) 3.810 1.682 ( 0.000 5.094 0.000) 5.094 1.682 ( 0.000 5.094 0.000) 5.094 1.706 ( -0.000 2.129 0.000) 2.129 1.706 ( 0.000 2.129 0.000) 2.129 1.824 ( 0.000 -1.499 0.000) 1.499 1.824 ( 0.000 -1.499 0.000) 1.499 1.861 ( -0.000 1.929 0.000) 1.929 1.861 ( 0.000 1.929 0.000) 1.929 1.994 ( -0.000 5.810 0.000) 5.810 1.994 ( 0.000 5.810 0.000) 5.810 1.995 ( -0.000 4.108 -0.000) 4.108 1.995 ( 0.000 4.108 -0.000) 4.108 2.185 ( -0.000 8.927 0.000) 8.927 2.185 ( 0.000 8.927 0.000) 8.927 2.222 ( 0.000 5.843 0.000) 5.843 2.222 ( 0.000 5.843 0.000) 5.843 2.398 ( 0.000 1.251 0.000) 1.251 2.398 ( 0.000 1.251 0.000) 1.251 2.403 ( -0.000 -0.825 0.000) 0.825 2.403 ( 0.000 -0.825 0.000) 0.825 2.762 ( 0.000 1.202 0.000) 1.202 2.762 ( 0.000 1.202 0.000) 1.202 2.779 ( 0.000 0.724 0.000) 0.724 2.779 ( 0.000 0.724 0.000) 0.724 2.943 ( -0.000 2.384 0.000) 2.384 2.943 ( 0.000 2.384 0.000) 2.384 2.964 ( 0.000 1.681 0.000) 1.681 2.964 ( 0.000 1.681 0.000) 1.681 2.987 ( 0.000 0.862 0.000) 0.862 2.987 ( 0.000 0.862 0.000) 0.862 3.051 ( 0.000 -0.267 0.000) 0.267 3.051 ( -0.000 -0.267 0.000) 0.267 3.206 ( -0.000 1.438 0.000) 1.438 3.206 ( 0.000 1.438 0.000) 1.438 3.206 ( -0.000 -0.555 -0.000) 0.555 3.206 ( 0.000 -0.555 -0.000) 0.555 3.216 ( -0.000 0.851 0.000) 0.851 3.216 ( 0.000 0.851 0.000) 0.851 3.243 ( -0.000 2.522 0.000) 2.522 3.243 ( 0.000 2.522 0.000) 2.522 3.352 ( -0.000 1.065 0.000) 1.065 3.352 ( 0.000 1.065 0.000) 1.065 3.381 ( -0.000 -0.037 0.000) 0.037 3.381 ( 0.000 -0.037 0.000) 0.037 3.512 ( -0.000 0.603 0.000) 0.603 3.512 ( 0.000 0.603 0.000) 0.603 3.520 ( -0.000 -0.838 0.000) 0.838 3.520 ( -0.000 -0.838 0.000) 0.838 3.548 ( -0.000 1.558 -0.000) 1.558 3.548 ( 0.000 1.558 0.000) 1.558 3.563 ( 0.000 -0.450 0.000) 0.450 3.563 ( 0.000 -0.450 0.000) 0.450 3.721 ( 0.000 1.601 0.000) 1.601 3.721 ( 0.000 1.601 0.000) 1.601 3.759 ( -0.000 -0.835 0.000) 0.835 3.759 ( 0.000 -0.835 0.000) 0.835 3.770 ( -0.000 0.181 0.000) 0.181 3.770 ( 0.000 0.181 0.000) 0.181 3.802 ( -0.000 -1.054 0.000) 1.054 3.802 ( 0.000 -1.054 0.000) 1.054 3.859 ( -0.000 -6.444 0.000) 6.444 3.859 ( 0.000 -6.444 0.000) 6.444 3.916 ( 0.000 2.722 0.000) 2.722 3.916 ( 0.000 2.722 0.000) 2.722 3.965 ( -0.000 -3.082 0.000) 3.082 3.965 ( 0.000 -3.082 0.000) 3.082 4.076 ( -0.000 -3.623 0.000) 3.623 4.076 ( 0.000 -3.623 0.000) 3.623 4.163 ( -0.000 -2.244 0.000) 2.244 4.163 ( 0.000 -2.244 0.000) 2.244 4.186 ( -0.000 -1.847 0.000) 1.847 4.186 ( 0.000 -1.847 0.000) 1.847 4.335 ( -0.000 -4.334 0.000) 4.334 4.335 ( 0.000 -4.334 0.000) 4.334 4.407 ( -0.000 0.284 0.000) 0.284 4.407 ( 0.000 0.284 0.000) 0.284 4.528 ( -0.000 -1.981 0.000) 1.981 4.528 ( 0.000 -1.981 0.000) 1.981 4.639 ( 0.000 -2.875 0.000) 2.875 4.639 ( 0.000 -2.875 0.000) 2.875 ======================= Grid point 102 (37/42) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 38 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.046 ( 0.000 10.726 -0.701) 10.749 1.046 ( 0.000 10.726 0.701) 10.749 1.076 ( 0.000 8.444 -0.868) 8.489 1.076 ( 0.000 8.444 0.868) 8.489 1.142 ( 0.000 6.399 -0.146) 6.401 1.142 ( 0.000 6.399 0.146) 6.401 1.240 ( 0.000 5.227 -1.028) 5.327 1.240 ( 0.000 5.227 1.028) 5.327 1.256 ( 0.000 2.023 -0.307) 2.047 1.256 ( 0.000 2.023 0.307) 2.047 1.297 ( 0.000 6.690 -0.213) 6.693 1.297 ( 0.000 6.690 0.213) 6.693 1.317 ( 0.000 3.567 -0.426) 3.593 1.317 ( 0.000 3.567 0.426) 3.593 1.353 ( 0.000 5.988 -3.523) 6.948 1.353 ( 0.000 5.988 3.523) 6.948 1.432 ( 0.000 7.339 -2.895) 7.889 1.432 ( 0.000 7.339 2.895) 7.889 1.482 ( 0.000 2.041 -0.781) 2.185 1.482 ( 0.000 2.041 0.781) 2.185 1.530 ( 0.000 4.461 -1.377) 4.669 1.530 ( 0.000 4.461 1.377) 4.669 1.573 ( 0.000 -1.654 -0.280) 1.677 1.573 ( 0.000 -1.654 0.280) 1.677 1.632 ( 0.000 1.666 -0.693) 1.805 1.632 ( 0.000 1.666 0.693) 1.805 1.648 ( 0.000 1.723 -2.195) 2.790 1.648 ( 0.000 1.723 2.195) 2.790 1.688 ( 0.000 0.191 -2.259) 2.267 1.688 ( 0.000 0.191 2.259) 2.267 1.772 ( 0.000 2.812 -2.525) 3.779 1.772 ( 0.000 2.812 2.525) 3.779 1.854 ( 0.000 2.175 -1.580) 2.688 1.854 ( 0.000 2.175 1.580) 2.688 1.929 ( 0.000 4.233 -0.064) 4.234 1.929 ( 0.000 4.233 0.064) 4.234 2.064 ( 0.000 4.385 -1.521) 4.641 2.064 ( 0.000 4.385 1.521) 4.641 2.093 ( 0.000 2.907 -2.597) 3.898 2.093 ( 0.000 2.907 2.597) 3.898 2.289 ( 0.000 1.352 -0.955) 1.655 2.289 ( 0.000 1.352 0.955) 1.655 2.306 ( 0.000 1.962 -0.838) 2.134 2.306 ( 0.000 1.962 0.838) 2.134 2.399 ( 0.000 1.133 -1.635) 1.989 2.399 ( 0.000 1.133 1.635) 1.989 2.453 ( 0.000 2.302 -1.728) 2.878 2.453 ( 0.000 2.302 1.728) 2.878 2.776 ( 0.000 0.619 -0.496) 0.794 2.776 ( 0.000 0.619 0.496) 0.794 2.791 ( 0.000 0.121 -0.291) 0.315 2.791 ( 0.000 0.121 0.291) 0.315 2.963 ( 0.000 1.183 -2.624) 2.879 2.963 ( 0.000 1.183 2.624) 2.879 3.008 ( 0.000 1.714 -2.316) 2.882 3.008 ( 0.000 1.714 2.316) 2.882 3.023 ( 0.000 1.907 -2.058) 2.805 3.023 ( 0.000 1.907 2.058) 2.805 3.026 ( 0.000 -1.802 -2.276) 2.903 3.026 ( 0.000 -1.802 2.276) 2.903 3.179 ( 0.000 -1.095 -0.898) 1.417 3.179 ( 0.000 -1.096 0.898) 1.417 3.219 ( 0.000 -1.073 -0.778) 1.325 3.219 ( 0.000 -1.073 0.778) 1.325 3.234 ( 0.000 1.051 -2.120) 2.367 3.234 ( 0.000 1.051 2.120) 2.367 3.286 ( 0.000 1.790 -0.883) 1.996 3.286 ( 0.000 1.790 0.883) 1.996 3.378 ( 0.000 0.519 -0.563) 0.766 3.378 ( 0.000 0.519 0.563) 0.766 3.411 ( 0.000 2.638 -0.654) 2.718 3.411 ( 0.000 2.638 0.654) 2.718 3.486 ( 0.000 -1.565 -1.571) 2.217 3.486 ( 0.000 -1.565 1.571) 2.217 3.491 ( 0.000 -0.430 -0.979) 1.069 3.491 ( 0.000 -0.430 0.979) 1.069 3.558 ( 0.000 -0.845 -2.166) 2.324 3.558 ( 0.000 -0.845 2.166) 2.324 3.567 ( 0.000 -0.789 -2.767) 2.877 3.567 ( 0.000 -0.789 2.767) 2.877 3.671 ( 0.000 -1.204 -2.790) 3.039 3.671 ( 0.000 -1.204 2.790) 3.039 3.723 ( 0.000 -2.272 -0.715) 2.382 3.723 ( 0.000 -2.272 0.715) 2.382 3.732 ( 0.000 -2.099 -0.733) 2.224 3.732 ( 0.000 -2.099 0.733) 2.224 3.749 ( 0.000 -2.740 -0.431) 2.773 3.749 ( 0.000 -2.740 0.431) 2.773 3.849 ( 0.000 -1.852 -0.410) 1.897 3.849 ( 0.000 -1.852 0.410) 1.897 3.896 ( 0.000 -1.309 -0.585) 1.434 3.896 ( 0.000 -1.309 0.585) 1.434 3.955 ( 0.000 1.717 -0.601) 1.820 3.955 ( 0.000 1.717 0.601) 1.820 4.040 ( 0.000 -1.325 -4.285) 4.486 4.040 ( 0.000 -1.325 4.285) 4.486 4.112 ( 0.000 0.917 -1.692) 1.924 4.112 ( 0.000 0.917 1.692) 1.924 4.249 ( 0.000 2.484 -3.335) 4.158 4.249 ( 0.000 2.484 3.335) 4.158 4.291 ( 0.000 1.092 -2.424) 2.658 4.291 ( 0.000 1.092 2.424) 2.658 4.409 ( 0.000 -1.324 -1.023) 1.673 4.409 ( 0.000 -1.324 1.023) 1.673 4.481 ( 0.000 -2.199 -0.886) 2.371 4.481 ( 0.000 -2.199 0.886) 2.371 4.592 ( 0.000 -2.616 -3.883) 4.681 4.592 ( 0.000 -2.616 3.883) 4.681 ======================= Grid point 104 (38/42) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.016 ( 0.000 10.466 0.000) 10.466 1.016 ( 0.000 10.466 0.000) 10.466 1.108 ( 0.000 6.090 0.000) 6.090 1.108 ( 0.000 6.090 0.000) 6.090 1.134 ( -0.000 8.885 0.000) 8.885 1.134 ( 0.000 8.885 0.000) 8.885 1.231 ( 0.000 6.493 0.000) 6.493 1.231 ( 0.000 6.493 0.000) 6.493 1.259 ( 0.000 2.060 0.000) 2.060 1.259 ( 0.000 2.060 0.000) 2.060 1.295 ( -0.000 8.258 0.000) 8.258 1.295 ( 0.000 8.258 0.000) 8.258 1.346 ( 0.000 3.813 0.000) 3.813 1.346 ( 0.000 3.813 0.000) 3.813 1.357 ( 0.000 2.669 -0.000) 2.669 1.357 ( -0.000 2.669 0.000) 2.669 1.445 ( -0.000 0.517 -0.000) 0.517 1.445 ( 0.000 0.517 -0.000) 0.517 1.454 ( -0.000 9.531 0.000) 9.531 1.454 ( 0.000 9.531 0.000) 9.531 1.532 ( 0.000 5.540 0.000) 5.540 1.532 ( 0.000 5.540 0.000) 5.540 1.568 ( 0.000 -2.005 0.000) 2.005 1.568 ( 0.000 -2.005 0.000) 2.005 1.633 ( -0.000 1.622 0.000) 1.622 1.633 ( 0.000 1.622 0.000) 1.622 1.656 ( 0.000 1.790 -0.000) 1.790 1.656 ( -0.000 1.790 0.000) 1.790 1.704 ( 0.000 -0.766 0.000) 0.766 1.704 ( 0.000 -0.766 0.000) 0.766 1.753 ( 0.000 1.779 0.000) 1.779 1.753 ( 0.000 1.779 0.000) 1.779 1.851 ( 0.000 3.734 0.000) 3.734 1.851 ( 0.000 3.734 0.000) 3.734 1.930 ( 0.000 3.412 0.000) 3.412 1.930 ( 0.000 3.412 0.000) 3.412 2.074 ( -0.000 3.622 0.000) 3.622 2.074 ( 0.000 3.622 0.000) 3.622 2.085 ( 0.000 3.995 -0.000) 3.995 2.085 ( -0.000 3.995 0.000) 3.995 2.286 ( -0.000 1.322 0.000) 1.322 2.286 ( 0.000 1.322 0.000) 1.322 2.301 ( 0.000 1.689 0.000) 1.689 2.301 ( 0.000 1.689 0.000) 1.689 2.417 ( -0.000 1.974 0.000) 1.974 2.417 ( 0.000 1.974 0.000) 1.974 2.430 ( -0.000 1.512 -0.000) 1.512 2.430 ( 0.000 1.512 0.000) 1.512 2.779 ( -0.000 0.647 0.000) 0.647 2.779 ( 0.000 0.647 0.000) 0.647 2.786 ( -0.000 0.226 0.000) 0.226 2.786 ( 0.000 0.226 0.000) 0.226 2.973 ( 0.000 0.697 0.000) 0.697 2.973 ( -0.000 0.697 0.000) 0.697 3.004 ( -0.000 1.382 0.000) 1.382 3.004 ( 0.000 1.382 0.000) 1.382 3.021 ( -0.000 2.195 0.000) 2.195 3.021 ( 0.000 2.195 0.000) 2.195 3.028 ( -0.000 -1.147 -0.000) 1.147 3.028 ( 0.000 -1.147 0.000) 1.147 3.191 ( -0.000 -0.208 0.000) 0.208 3.191 ( 0.000 -0.208 0.000) 0.208 3.218 ( -0.000 -0.317 0.000) 0.317 3.218 ( 0.000 -0.317 0.000) 0.317 3.228 ( -0.000 -0.401 0.000) 0.401 3.228 ( 0.000 -0.401 0.000) 0.401 3.287 ( -0.000 0.917 0.000) 0.917 3.287 ( 0.000 0.917 0.000) 0.917 3.393 ( -0.000 1.229 0.000) 1.229 3.393 ( 0.000 1.229 0.000) 1.229 3.394 ( -0.000 2.754 -0.000) 2.754 3.394 ( 0.000 2.754 -0.000) 2.754 3.484 ( -0.000 -0.613 0.000) 0.613 3.484 ( 0.000 -0.613 0.000) 0.613 3.496 ( 0.000 -1.465 0.000) 1.465 3.496 ( 0.000 -1.465 0.000) 1.465 3.554 ( 0.000 -0.801 0.000) 0.801 3.554 ( -0.000 -0.801 0.000) 0.801 3.569 ( 0.000 -0.776 -0.000) 0.776 3.569 ( 0.000 -0.776 -0.000) 0.776 3.676 ( -0.000 -2.161 0.000) 2.161 3.676 ( 0.000 -2.161 0.000) 2.161 3.710 ( -0.000 -2.487 -0.000) 2.487 3.710 ( 0.000 -2.487 -0.000) 2.487 3.729 ( -0.000 -1.579 0.000) 1.579 3.729 ( 0.000 -1.579 0.000) 1.579 3.762 ( -0.000 -2.588 -0.000) 2.588 3.762 ( 0.000 -2.588 -0.000) 2.588 3.825 ( -0.000 -0.430 0.000) 0.430 3.825 ( 0.000 -0.430 0.000) 0.430 3.919 ( 0.000 -3.583 0.000) 3.583 3.919 ( 0.000 -3.583 0.000) 3.583 3.954 ( 0.000 1.703 -0.000) 1.703 3.954 ( -0.000 1.703 0.000) 1.703 4.028 ( -0.000 0.404 0.000) 0.404 4.028 ( 0.000 0.404 0.000) 0.404 4.147 ( -0.000 0.377 0.000) 0.377 4.147 ( 0.000 0.377 0.000) 0.377 4.215 ( -0.000 2.867 0.000) 2.867 4.215 ( 0.000 2.867 0.000) 2.867 4.300 ( 0.000 0.248 0.000) 0.248 4.300 ( 0.000 0.248 0.000) 0.248 4.397 ( -0.000 -1.270 0.000) 1.270 4.397 ( 0.000 -1.270 0.000) 1.270 4.495 ( -0.000 -1.688 0.000) 1.688 4.495 ( 0.000 -1.688 0.000) 1.688 4.589 ( -0.000 -2.729 0.000) 2.729 4.589 ( 0.000 -2.729 0.000) 2.729 ======================= Grid point 108 (39/42) ======================= q-point: ( 0.00 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( 0.000 2.066 -0.913) 2.259 1.170 ( 0.000 2.066 0.913) 2.259 1.172 ( 0.000 2.152 -0.391) 2.187 1.172 ( 0.000 2.152 0.391) 2.187 1.252 ( 0.000 4.905 -0.985) 5.003 1.252 ( 0.000 4.905 0.985) 5.003 1.325 ( 0.000 3.586 -0.571) 3.631 1.325 ( 0.000 3.586 0.571) 3.631 1.330 ( 0.000 5.145 -0.208) 5.149 1.330 ( 0.000 5.145 0.208) 5.149 1.380 ( 0.000 2.133 -1.298) 2.497 1.380 ( 0.000 2.133 1.298) 2.497 1.393 ( 0.000 3.274 -0.140) 3.277 1.393 ( 0.000 3.274 0.140) 3.277 1.437 ( 0.000 2.191 -0.360) 2.220 1.437 ( 0.000 2.191 0.360) 2.220 1.461 ( 0.000 1.188 -0.581) 1.322 1.461 ( 0.000 1.188 0.581) 1.322 1.524 ( 0.000 -1.773 -1.345) 2.226 1.524 ( 0.000 -1.773 1.345) 2.226 1.574 ( 0.000 1.415 -0.977) 1.719 1.574 ( 0.000 1.415 0.977) 1.719 1.617 ( 0.000 3.630 -1.694) 4.005 1.617 ( 0.000 3.630 1.694) 4.005 1.652 ( 0.000 0.088 -0.006) 0.088 1.652 ( 0.000 0.088 0.006) 0.088 1.696 ( 0.000 1.200 -0.279) 1.232 1.696 ( 0.000 1.200 0.279) 1.232 1.749 ( 0.000 6.097 -0.223) 6.101 1.749 ( 0.000 6.097 0.223) 6.101 1.805 ( 0.000 3.237 -1.825) 3.716 1.805 ( 0.000 3.237 1.825) 3.716 1.916 ( 0.000 3.039 -0.849) 3.156 1.916 ( 0.000 3.039 0.849) 3.156 1.977 ( 0.000 1.327 -2.920) 3.208 1.977 ( 0.000 1.327 2.920) 3.208 2.119 ( 0.000 0.910 -2.465) 2.628 2.119 ( 0.000 0.910 2.465) 2.628 2.127 ( 0.000 0.287 -3.417) 3.429 2.127 ( 0.000 0.287 3.417) 3.429 2.276 ( 0.000 -1.696 -0.634) 1.811 2.276 ( 0.000 -1.696 0.634) 1.811 2.306 ( 0.000 -1.179 -1.150) 1.648 2.306 ( 0.000 -1.179 1.150) 1.648 2.416 ( 0.000 0.539 -1.168) 1.286 2.416 ( 0.000 0.539 1.168) 1.286 2.477 ( 0.000 0.143 -1.324) 1.332 2.477 ( 0.000 0.143 1.324) 1.332 2.793 ( 0.000 1.148 -0.001) 1.148 2.793 ( 0.000 1.148 0.001) 1.148 2.799 ( 0.000 0.700 -0.451) 0.833 2.799 ( 0.000 0.700 0.451) 0.833 2.969 ( 0.000 -2.023 -1.834) 2.731 2.969 ( 0.000 -2.023 1.834) 2.731 2.980 ( 0.000 -0.349 -2.143) 2.171 2.980 ( 0.000 -0.349 2.143) 2.171 3.037 ( 0.000 0.801 -1.229) 1.467 3.037 ( 0.000 0.801 1.229) 1.467 3.056 ( 0.000 0.931 -1.267) 1.572 3.056 ( 0.000 0.931 1.267) 1.572 3.163 ( 0.000 -0.663 -0.004) 0.663 3.163 ( 0.000 -0.663 0.004) 0.663 3.179 ( 0.000 -2.696 -0.876) 2.835 3.179 ( 0.000 -2.696 0.876) 2.835 3.210 ( 0.000 -2.145 -1.670) 2.719 3.210 ( 0.000 -2.145 1.670) 2.719 3.328 ( 0.000 2.164 -1.827) 2.832 3.328 ( 0.000 2.164 1.827) 2.832 3.360 ( 0.000 -2.091 -0.035) 2.092 3.360 ( 0.000 -2.091 0.035) 2.092 3.426 ( 0.000 0.266 -0.251) 0.365 3.426 ( 0.000 0.266 0.251) 0.365 3.479 ( 0.000 -0.385 -3.127) 3.150 3.479 ( 0.000 -0.385 3.127) 3.150 3.504 ( 0.000 -1.332 -0.988) 1.659 3.504 ( 0.000 -1.332 0.988) 1.659 3.549 ( 0.000 2.406 -1.166) 2.674 3.549 ( 0.000 2.406 1.166) 2.674 3.601 ( 0.000 5.632 -0.626) 5.667 3.601 ( 0.000 5.632 0.626) 5.667 3.673 ( 0.000 -0.186 -1.427) 1.439 3.673 ( 0.000 -0.186 1.427) 1.439 3.695 ( 0.000 0.062 -0.556) 0.559 3.695 ( 0.000 0.062 0.556) 0.559 3.719 ( 0.000 -0.002 -0.022) 0.022 3.719 ( 0.000 -0.002 0.022) 0.022 3.744 ( 0.000 0.797 -0.277) 0.844 3.744 ( 0.000 0.797 0.277) 0.844 3.814 ( 0.000 -1.428 -0.099) 1.431 3.814 ( 0.000 -1.428 0.099) 1.431 3.837 ( 0.000 -3.426 -1.630) 3.794 3.837 ( 0.000 -3.426 1.630) 3.794 3.993 ( 0.000 1.752 -0.156) 1.759 3.993 ( 0.000 1.752 0.156) 1.759 4.034 ( 0.000 -0.209 -1.891) 1.903 4.034 ( 0.000 -0.209 1.891) 1.903 4.137 ( 0.000 1.592 -1.186) 1.985 4.137 ( 0.000 1.592 1.186) 1.985 4.307 ( 0.000 3.088 -2.128) 3.750 4.307 ( 0.000 3.088 2.128) 3.750 4.320 ( 0.000 1.684 -1.181) 2.056 4.320 ( 0.000 1.684 1.181) 2.056 4.367 ( 0.000 -2.613 -0.248) 2.624 4.367 ( 0.000 -2.613 0.248) 2.624 4.439 ( 0.000 -2.218 -0.685) 2.321 4.439 ( 0.000 -2.218 0.685) 2.321 4.535 ( 0.000 -3.215 -2.287) 3.945 4.535 ( 0.000 -3.215 2.287) 3.945 ======================= Grid point 110 (40/42) ======================= q-point: (-0.50 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.164 ( 0.000 3.659 0.000) 3.659 1.164 ( 0.000 3.659 0.000) 3.659 1.173 ( 0.000 1.523 0.000) 1.523 1.173 ( 0.000 1.523 0.000) 1.523 1.252 ( 0.000 5.140 0.000) 5.140 1.252 ( 0.000 5.140 0.000) 5.140 1.333 ( 0.000 3.743 -0.000) 3.743 1.333 ( 0.000 3.743 0.000) 3.743 1.337 ( -0.000 5.224 -0.000) 5.224 1.337 ( -0.000 5.224 0.000) 5.224 1.388 ( -0.000 -0.413 0.000) 0.413 1.388 ( 0.000 -0.413 0.000) 0.413 1.402 ( 0.000 1.773 -0.000) 1.773 1.402 ( -0.000 1.773 0.000) 1.773 1.417 ( -0.000 4.687 0.000) 4.687 1.417 ( 0.000 4.687 0.000) 4.687 1.462 ( 0.000 1.524 0.000) 1.524 1.462 ( 0.000 1.524 0.000) 1.524 1.519 ( -0.000 -1.756 0.000) 1.756 1.519 ( 0.000 -1.756 0.000) 1.756 1.592 ( 0.000 3.114 0.000) 3.114 1.592 ( 0.000 3.114 0.000) 3.114 1.606 ( -0.000 1.080 -0.000) 1.080 1.606 ( 0.000 1.080 0.000) 1.080 1.664 ( 0.000 0.634 0.000) 0.634 1.664 ( 0.000 0.634 0.000) 0.634 1.689 ( -0.000 0.819 -0.000) 0.819 1.689 ( 0.000 0.819 -0.000) 0.819 1.747 ( -0.000 6.139 0.000) 6.139 1.747 ( 0.000 6.139 0.000) 6.139 1.796 ( -0.000 3.646 0.000) 3.646 1.796 ( 0.000 3.646 0.000) 3.646 1.919 ( 0.000 3.229 0.000) 3.229 1.919 ( 0.000 3.229 0.000) 3.229 1.970 ( 0.000 1.117 0.000) 1.117 1.970 ( 0.000 1.117 0.000) 1.117 2.118 ( 0.000 0.720 0.000) 0.720 2.118 ( -0.000 0.720 0.000) 0.720 2.135 ( 0.000 0.643 -0.000) 0.643 2.135 ( 0.000 0.643 0.000) 0.643 2.278 ( -0.000 -1.159 0.000) 1.159 2.278 ( 0.000 -1.159 0.000) 1.159 2.296 ( 0.000 -1.663 0.000) 1.663 2.296 ( 0.000 -1.663 0.000) 1.663 2.441 ( -0.000 -0.048 0.000) 0.048 2.441 ( 0.000 -0.048 0.000) 0.048 2.442 ( -0.000 0.430 -0.000) 0.430 2.442 ( 0.000 0.430 -0.000) 0.430 2.793 ( -0.000 0.962 0.000) 0.962 2.793 ( 0.000 0.962 0.000) 0.962 2.798 ( -0.000 0.954 0.000) 0.954 2.798 ( 0.000 0.954 0.000) 0.954 2.973 ( 0.000 -2.029 0.000) 2.029 2.973 ( -0.000 -2.029 0.000) 2.029 2.973 ( -0.000 -0.761 -0.000) 0.761 2.973 ( 0.000 -0.761 -0.000) 0.761 3.054 ( -0.000 1.499 0.000) 1.499 3.054 ( 0.000 1.499 0.000) 1.499 3.054 ( -0.000 1.220 -0.000) 1.220 3.054 ( 0.000 1.220 -0.000) 1.220 3.172 ( -0.000 -2.155 0.000) 2.155 3.172 ( 0.000 -2.155 0.000) 2.155 3.187 ( -0.000 -2.968 0.000) 2.968 3.187 ( 0.000 -2.968 0.000) 2.968 3.233 ( -0.000 1.652 0.000) 1.652 3.233 ( 0.000 1.652 0.000) 1.652 3.276 ( -0.000 -0.684 0.000) 0.684 3.276 ( 0.000 -0.684 0.000) 0.684 3.384 ( -0.000 -1.946 0.000) 1.946 3.384 ( 0.000 -1.946 0.000) 1.946 3.398 ( -0.000 -1.902 -0.000) 1.902 3.398 ( 0.000 -1.902 0.000) 1.902 3.503 ( -0.000 0.421 -0.000) 0.421 3.503 ( 0.000 0.421 -0.000) 0.421 3.510 ( -0.000 1.396 0.000) 1.396 3.510 ( 0.000 1.396 0.000) 1.396 3.546 ( -0.000 1.850 0.000) 1.850 3.546 ( 0.000 1.850 0.000) 1.850 3.596 ( 0.000 4.930 -0.000) 4.930 3.596 ( 0.000 4.930 0.000) 4.930 3.666 ( 0.000 -0.209 0.000) 0.209 3.666 ( 0.000 -0.209 0.000) 0.209 3.696 ( -0.000 0.379 0.000) 0.379 3.696 ( 0.000 0.379 0.000) 0.379 3.719 ( -0.000 0.152 0.000) 0.152 3.719 ( 0.000 0.152 0.000) 0.152 3.743 ( -0.000 -0.019 0.000) 0.019 3.743 ( 0.000 -0.019 0.000) 0.019 3.804 ( -0.000 -0.916 0.000) 0.916 3.804 ( 0.000 -0.916 0.000) 0.916 3.844 ( -0.000 -3.487 0.000) 3.487 3.844 ( 0.000 -3.487 0.000) 3.487 3.992 ( -0.000 1.768 0.000) 1.768 3.992 ( 0.000 1.768 0.000) 1.768 4.035 ( -0.000 -0.183 0.000) 0.183 4.035 ( 0.000 -0.183 0.000) 0.183 4.171 ( -0.000 2.094 0.000) 2.094 4.171 ( 0.000 2.094 0.000) 2.094 4.259 ( -0.000 0.803 0.000) 0.803 4.259 ( 0.000 0.803 0.000) 0.803 4.324 ( 0.000 1.815 0.000) 1.815 4.324 ( 0.000 1.815 0.000) 1.815 4.367 ( -0.000 -1.242 0.000) 1.242 4.367 ( 0.000 -1.242 0.000) 1.242 4.462 ( -0.000 -1.522 0.000) 1.522 4.462 ( 0.000 -1.522 0.000) 1.522 4.527 ( -0.000 -3.650 0.000) 3.650 4.527 ( 0.000 -3.650 0.000) 3.650 ======================= Grid point 114 (41/42) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 22 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.185 ( 0.000 0.000 0.000) 0.000 1.185 ( 0.000 0.000 0.000) 0.000 1.186 ( 0.000 0.000 0.000) 0.000 1.186 ( 0.000 -0.000 0.000) 0.000 1.303 ( 0.000 0.000 0.000) 0.000 1.303 ( 0.000 0.000 0.000) 0.000 1.358 ( 0.000 0.000 0.000) 0.000 1.358 ( 0.000 0.000 0.000) 0.000 1.388 ( 0.000 0.000 -0.000) 0.000 1.388 ( 0.000 0.000 0.000) 0.000 1.403 ( 0.000 0.000 0.000) 0.000 1.403 ( 0.000 0.000 0.000) 0.000 1.431 ( 0.000 -0.000 -0.000) 0.000 1.431 ( 0.000 -0.000 0.000) 0.000 1.439 ( 0.000 0.000 -0.000) 0.000 1.439 ( 0.000 0.000 0.000) 0.000 1.484 ( 0.000 0.000 0.000) 0.000 1.484 ( 0.000 0.000 0.000) 0.000 1.517 ( 0.000 0.000 0.000) 0.000 1.517 ( 0.000 0.000 0.000) 0.000 1.580 ( 0.000 0.000 0.000) 0.000 1.580 ( 0.000 0.000 0.000) 0.000 1.643 ( 0.000 0.000 0.000) 0.000 1.643 ( 0.000 0.000 0.000) 0.000 1.667 ( 0.000 0.000 0.000) 0.000 1.667 ( 0.000 0.000 0.000) 0.000 1.683 ( 0.000 -0.000 0.000) 0.000 1.683 ( 0.000 0.000 0.000) 0.000 1.814 ( 0.000 0.000 0.000) 0.000 1.814 ( 0.000 0.000 0.000) 0.000 1.867 ( 0.000 0.000 0.000) 0.000 1.867 ( 0.000 0.000 0.000) 0.000 1.952 ( 0.000 0.000 0.000) 0.000 1.952 ( 0.000 0.000 0.000) 0.000 1.996 ( 0.000 -0.000 0.000) 0.000 1.996 ( 0.000 0.000 0.000) 0.000 2.115 ( 0.000 0.000 -0.000) 0.000 2.115 ( 0.000 0.000 0.000) 0.000 2.117 ( 0.000 0.000 0.000) 0.000 2.117 ( 0.000 0.000 0.000) 0.000 2.257 ( 0.000 0.000 0.000) 0.000 2.257 ( 0.000 0.000 0.000) 0.000 2.290 ( 0.000 0.000 0.000) 0.000 2.290 ( 0.000 0.000 0.000) 0.000 2.421 ( 0.000 -0.000 0.000) 0.000 2.421 ( 0.000 0.000 0.000) 0.000 2.475 ( 0.000 0.000 0.000) 0.000 2.475 ( 0.000 0.000 0.000) 0.000 2.808 ( 0.000 0.000 0.000) 0.000 2.808 ( 0.000 0.000 0.000) 0.000 2.809 ( 0.000 0.000 0.000) 0.000 2.809 ( 0.000 0.000 0.000) 0.000 2.943 ( 0.000 0.000 0.000) 0.000 2.943 ( 0.000 0.000 0.000) 0.000 2.976 ( 0.000 0.000 0.000) 0.000 2.976 ( 0.000 0.000 0.000) 0.000 3.045 ( 0.000 -0.000 0.000) 0.000 3.045 ( 0.000 0.000 0.000) 0.000 3.062 ( 0.000 0.000 0.000) 0.000 3.062 ( 0.000 -0.000 0.000) 0.000 3.142 ( 0.000 0.000 0.000) 0.000 3.142 ( 0.000 0.000 0.000) 0.000 3.147 ( 0.000 0.000 -0.000) 0.000 3.147 ( 0.000 0.000 0.000) 0.000 3.203 ( 0.000 0.000 0.000) 0.000 3.203 ( 0.000 0.000 0.000) 0.000 3.323 ( 0.000 0.000 0.000) 0.000 3.323 ( 0.000 0.000 0.000) 0.000 3.371 ( 0.000 0.000 0.000) 0.000 3.371 ( 0.000 0.000 0.000) 0.000 3.412 ( 0.000 0.000 0.000) 0.000 3.412 ( 0.000 0.000 0.000) 0.000 3.477 ( 0.000 0.000 0.000) 0.000 3.477 ( 0.000 0.000 0.000) 0.000 3.489 ( 0.000 0.000 -0.000) 0.000 3.489 ( 0.000 0.000 0.000) 0.000 3.599 ( 0.000 0.000 0.000) 0.000 3.599 ( 0.000 0.000 0.000) 0.000 3.659 ( 0.000 -0.000 0.000) 0.000 3.659 ( 0.000 0.000 0.000) 0.000 3.691 ( 0.000 -0.000 0.000) 0.000 3.691 ( 0.000 0.000 0.000) 0.000 3.695 ( 0.000 -0.000 -0.000) 0.000 3.695 ( 0.000 0.000 -0.000) 0.000 3.717 ( 0.000 -0.000 0.000) 0.000 3.717 ( 0.000 0.000 0.000) 0.000 3.737 ( 0.000 -0.000 0.000) 0.000 3.737 ( 0.000 0.000 0.000) 0.000 3.801 ( 0.000 -0.000 -0.000) 0.000 3.801 ( 0.000 0.000 0.000) 0.000 3.802 ( 0.000 0.000 0.000) 0.000 3.802 ( 0.000 0.000 0.000) 0.000 4.016 ( 0.000 0.000 0.000) 0.000 4.016 ( 0.000 0.000 0.000) 0.000 4.025 ( 0.000 0.000 0.000) 0.000 4.025 ( 0.000 0.000 0.000) 0.000 4.160 ( 0.000 0.000 0.000) 0.000 4.160 ( 0.000 0.000 0.000) 0.000 4.320 ( 0.000 -0.000 0.000) 0.000 4.320 ( 0.000 -0.000 0.000) 0.000 4.345 ( 0.000 0.000 -0.000) 0.000 4.345 ( 0.000 0.000 -0.000) 0.000 4.360 ( 0.000 0.000 0.000) 0.000 4.360 ( 0.000 0.000 0.000) 0.000 4.407 ( 0.000 0.000 0.000) 0.000 4.407 ( 0.000 0.000 0.000) 0.000 4.493 ( 0.000 -0.000 0.000) 0.000 4.493 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 118 (42/42) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 2.84e-04 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 21 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.186 ( -0.001 -0.068 0.000) 0.068 1.186 ( -0.001 -0.068 0.000) 0.068 1.186 ( 0.001 0.068 0.000) 0.068 1.186 ( 0.001 0.068 0.000) 0.068 1.337 ( -0.957 -2.669 0.000) 2.835 1.337 ( -0.957 -2.669 0.000) 2.835 1.337 ( 0.957 2.669 0.000) 2.835 1.337 ( 0.957 2.669 0.000) 2.835 1.395 ( -0.048 -0.553 0.000) 0.555 1.395 ( -0.048 -0.553 -0.000) 0.555 1.395 ( 0.048 0.553 0.000) 0.555 1.395 ( 0.048 0.553 0.000) 0.555 1.435 ( -0.044 -2.537 0.000) 2.537 1.435 ( -0.044 -2.537 0.000) 2.537 1.435 ( 0.044 2.537 0.000) 2.537 1.435 ( 0.044 2.537 0.000) 2.537 1.493 ( -0.317 -1.578 0.000) 1.610 1.493 ( -0.317 -1.578 0.000) 1.610 1.493 ( 0.317 1.578 0.000) 1.610 1.493 ( 0.317 1.578 0.000) 1.610 1.616 ( -2.071 -0.005 0.000) 2.071 1.616 ( -2.071 -0.005 0.000) 2.071 1.616 ( 2.071 0.005 0.000) 2.071 1.616 ( 2.071 0.005 0.000) 2.071 1.676 ( -0.127 -1.169 0.000) 1.176 1.676 ( -0.127 -1.169 0.000) 1.176 1.676 ( 0.127 1.169 0.000) 1.176 1.676 ( 0.127 1.169 0.000) 1.176 1.835 ( -1.130 -1.050 0.000) 1.543 1.835 ( -1.130 -1.050 0.000) 1.543 1.835 ( 1.130 1.050 0.000) 1.543 1.835 ( 1.130 1.050 0.000) 1.543 1.975 ( -0.757 -1.272 0.000) 1.480 1.975 ( -0.757 -1.272 0.000) 1.480 1.975 ( 0.757 1.272 0.000) 1.480 1.975 ( 0.757 1.272 0.000) 1.480 2.120 ( -0.022 -0.732 0.000) 0.732 2.120 ( -0.022 -0.732 0.000) 0.732 2.120 ( 0.022 0.732 0.000) 0.733 2.120 ( 0.022 0.732 0.000) 0.732 2.269 ( -0.982 -0.364 0.000) 1.048 2.269 ( -0.982 -0.364 0.000) 1.048 2.269 ( 0.982 0.364 0.000) 1.048 2.269 ( 0.982 0.364 0.000) 1.048 2.442 ( -1.898 -0.041 0.000) 1.899 2.442 ( -1.898 -0.041 0.000) 1.899 2.442 ( 1.898 0.041 0.000) 1.899 2.442 ( 1.898 0.041 0.000) 1.899 2.808 ( -0.002 -0.207 0.000) 0.207 2.808 ( -0.002 -0.207 0.000) 0.207 2.808 ( 0.002 0.207 0.000) 0.207 2.808 ( 0.002 0.207 0.000) 0.207 2.957 ( -0.877 -0.250 0.000) 0.912 2.957 ( -0.877 -0.250 0.000) 0.912 2.957 ( 0.877 0.250 0.000) 0.912 2.957 ( 0.877 0.250 0.000) 0.912 3.067 ( -0.774 -0.032 0.000) 0.775 3.067 ( -0.774 -0.032 0.000) 0.775 3.067 ( 0.774 0.032 0.000) 0.775 3.067 ( 0.774 0.032 0.000) 0.775 3.145 ( -0.101 -0.251 0.000) 0.271 3.145 ( -0.101 -0.251 0.000) 0.271 3.145 ( 0.101 0.251 0.000) 0.271 3.145 ( 0.101 0.251 0.000) 0.271 3.268 ( -5.233 -0.368 0.000) 5.246 3.268 ( -5.233 -0.368 0.000) 5.246 3.268 ( 5.233 0.368 0.000) 5.246 3.268 ( 5.233 0.368 0.000) 5.246 3.362 ( -2.422 -0.218 0.000) 2.432 3.362 ( -2.422 -0.218 0.000) 2.432 3.362 ( 2.422 0.218 0.000) 2.432 3.362 ( 2.422 0.218 0.000) 2.432 3.514 ( -0.726 -0.231 0.000) 0.762 3.514 ( -0.726 -0.231 0.000) 0.762 3.514 ( 0.726 0.231 0.000) 0.762 3.514 ( 0.726 0.231 0.000) 0.762 3.612 ( -0.893 -2.892 0.000) 3.027 3.612 ( -0.893 -2.892 0.000) 3.027 3.612 ( 0.893 2.892 0.000) 3.027 3.612 ( 0.893 2.892 0.000) 3.027 3.700 ( -0.000 -1.211 0.000) 1.211 3.700 ( -0.000 -1.211 0.000) 1.211 3.700 ( 0.000 1.211 0.000) 1.211 3.700 ( 0.000 1.211 0.000) 1.211 3.724 ( -0.164 -1.602 0.000) 1.610 3.724 ( -0.164 -1.602 0.000) 1.610 3.724 ( 0.164 1.602 0.000) 1.610 3.724 ( 0.164 1.602 0.000) 1.610 3.802 ( -0.000 -0.691 0.000) 0.691 3.802 ( -0.000 -0.691 0.000) 0.691 3.802 ( 0.000 0.691 0.000) 0.691 3.802 ( 0.000 0.691 0.000) 0.691 4.021 ( -0.048 -1.203 0.000) 1.204 4.021 ( -0.048 -1.203 0.000) 1.204 4.021 ( 0.048 1.203 0.000) 1.204 4.021 ( 0.048 1.203 0.000) 1.204 4.226 ( -3.236 -2.547 0.000) 4.118 4.226 ( -3.236 -2.547 0.000) 4.118 4.226 ( 3.236 2.547 0.000) 4.118 4.226 ( 3.236 2.547 0.000) 4.118 4.356 ( -0.047 -1.023 0.000) 1.024 4.356 ( -0.047 -1.023 0.000) 1.024 4.356 ( 0.047 1.023 -0.000) 1.024 4.356 ( 0.047 1.023 0.000) 1.024 4.463 ( -1.438 -1.915 0.000) 2.395 4.463 ( -1.438 -1.915 0.000) 2.395 4.463 ( 1.438 1.915 0.000) 2.395 4.463 ( 1.438 1.915 0.000) 2.395 =================== 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 3/10368 10.0 6.785 21.950 10.227 0.000 0.000 -0.000 3/10368 20.0 1.733 7.527 2.349 0.000 0.000 -0.000 3/10368 30.0 0.976 4.738 1.309 0.000 0.000 -0.000 3/10368 40.0 0.696 3.498 0.924 0.000 0.000 -0.000 3/10368 50.0 0.551 2.800 0.724 0.000 0.000 -0.000 3/10368 60.0 0.461 2.349 0.600 0.000 0.000 -0.000 3/10368 70.0 0.399 2.031 0.515 0.000 0.000 -0.000 3/10368 80.0 0.352 1.792 0.452 0.000 0.000 -0.000 3/10368 90.0 0.316 1.605 0.403 0.000 0.000 -0.000 3/10368 100.0 0.286 1.454 0.364 0.000 0.000 -0.000 3/10368 110.0 0.262 1.329 0.332 0.000 0.000 -0.000 3/10368 120.0 0.241 1.224 0.305 0.000 0.000 -0.000 3/10368 130.0 0.224 1.134 0.283 0.000 0.000 -0.000 3/10368 140.0 0.209 1.057 0.263 0.000 0.000 -0.000 3/10368 150.0 0.195 0.989 0.246 0.000 0.000 -0.000 3/10368 160.0 0.184 0.930 0.231 0.000 0.000 -0.000 3/10368 170.0 0.173 0.877 0.218 0.000 0.000 -0.000 3/10368 180.0 0.164 0.830 0.206 0.000 0.000 -0.000 3/10368 190.0 0.156 0.788 0.195 0.000 0.000 -0.000 3/10368 200.0 0.148 0.750 0.186 0.000 0.000 -0.000 3/10368 210.0 0.141 0.715 0.177 0.000 0.000 -0.000 3/10368 220.0 0.135 0.683 0.169 0.000 0.000 -0.000 3/10368 230.0 0.130 0.654 0.162 0.000 0.000 -0.000 3/10368 240.0 0.124 0.628 0.155 0.000 0.000 -0.000 3/10368 250.0 0.119 0.603 0.149 0.000 0.000 -0.000 3/10368 260.0 0.115 0.581 0.144 0.000 0.000 -0.000 3/10368 270.0 0.111 0.559 0.138 0.000 0.000 -0.000 3/10368 280.0 0.107 0.540 0.134 0.000 0.000 -0.000 3/10368 290.0 0.103 0.522 0.129 0.000 0.000 -0.000 3/10368 300.0 0.100 0.505 0.125 0.000 0.000 -0.000 3/10368 310.0 0.097 0.489 0.121 0.000 0.000 -0.000 3/10368 320.0 0.094 0.473 0.117 0.000 0.000 -0.000 3/10368 330.0 0.091 0.459 0.114 0.000 0.000 -0.000 3/10368 340.0 0.088 0.446 0.110 0.000 0.000 -0.000 3/10368 350.0 0.086 0.434 0.107 0.000 0.000 -0.000 3/10368 360.0 0.084 0.422 0.104 0.000 0.000 -0.000 3/10368 370.0 0.081 0.410 0.101 0.000 0.000 -0.000 3/10368 380.0 0.079 0.400 0.099 0.000 0.000 -0.000 3/10368 390.0 0.077 0.390 0.096 0.000 0.000 -0.000 3/10368 400.0 0.075 0.380 0.094 0.000 0.000 -0.000 3/10368 410.0 0.073 0.371 0.092 0.000 0.000 -0.000 3/10368 420.0 0.072 0.362 0.089 0.000 0.000 -0.000 3/10368 430.0 0.070 0.354 0.087 0.000 0.000 -0.000 3/10368 440.0 0.069 0.346 0.085 0.000 0.000 -0.000 3/10368 450.0 0.067 0.338 0.084 0.000 0.000 -0.000 3/10368 460.0 0.066 0.331 0.082 0.000 0.000 -0.000 3/10368 470.0 0.064 0.324 0.080 0.000 0.000 -0.000 3/10368 480.0 0.063 0.317 0.078 0.000 0.000 -0.000 3/10368 490.0 0.062 0.311 0.077 0.000 0.000 -0.000 3/10368 500.0 0.060 0.305 0.075 0.000 0.000 -0.000 3/10368 510.0 0.059 0.299 0.074 0.000 0.000 -0.000 3/10368 520.0 0.058 0.293 0.072 0.000 0.000 -0.000 3/10368 530.0 0.057 0.288 0.071 0.000 0.000 -0.000 3/10368 540.0 0.056 0.282 0.070 0.000 0.000 -0.000 3/10368 550.0 0.055 0.277 0.068 0.000 0.000 -0.000 3/10368 560.0 0.054 0.272 0.067 0.000 0.000 -0.000 3/10368 570.0 0.053 0.268 0.066 0.000 0.000 -0.000 3/10368 580.0 0.052 0.263 0.065 0.000 0.000 -0.000 3/10368 590.0 0.051 0.259 0.064 0.000 0.000 -0.000 3/10368 600.0 0.050 0.254 0.063 0.000 0.000 -0.000 3/10368 610.0 0.050 0.250 0.062 0.000 0.000 -0.000 3/10368 620.0 0.049 0.246 0.061 0.000 0.000 -0.000 3/10368 630.0 0.048 0.242 0.060 0.000 0.000 -0.000 3/10368 640.0 0.047 0.239 0.059 0.000 0.000 -0.000 3/10368 650.0 0.047 0.235 0.058 0.000 0.000 -0.000 3/10368 660.0 0.046 0.231 0.057 0.000 0.000 -0.000 3/10368 670.0 0.045 0.228 0.056 0.000 0.000 -0.000 3/10368 680.0 0.044 0.225 0.055 0.000 0.000 -0.000 3/10368 690.0 0.044 0.221 0.055 0.000 0.000 -0.000 3/10368 700.0 0.043 0.218 0.054 0.000 0.000 -0.000 3/10368 710.0 0.043 0.215 0.053 0.000 0.000 -0.000 3/10368 720.0 0.042 0.212 0.052 0.000 0.000 -0.000 3/10368 730.0 0.041 0.209 0.052 0.000 0.000 -0.000 3/10368 740.0 0.041 0.206 0.051 0.000 0.000 -0.000 3/10368 750.0 0.040 0.204 0.050 0.000 0.000 -0.000 3/10368 760.0 0.040 0.201 0.050 0.000 0.000 -0.000 3/10368 770.0 0.039 0.198 0.049 0.000 0.000 -0.000 3/10368 780.0 0.039 0.196 0.048 0.000 0.000 -0.000 3/10368 790.0 0.038 0.193 0.048 0.000 0.000 -0.000 3/10368 800.0 0.038 0.191 0.047 0.000 0.000 -0.000 3/10368 810.0 0.037 0.189 0.047 0.000 0.000 -0.000 3/10368 820.0 0.037 0.186 0.046 0.000 0.000 -0.000 3/10368 830.0 0.036 0.184 0.045 0.000 0.000 -0.000 3/10368 840.0 0.036 0.182 0.045 0.000 0.000 -0.000 3/10368 850.0 0.036 0.180 0.044 0.000 0.000 -0.000 3/10368 860.0 0.035 0.178 0.044 0.000 0.000 -0.000 3/10368 870.0 0.035 0.176 0.043 0.000 0.000 -0.000 3/10368 880.0 0.034 0.174 0.043 0.000 0.000 -0.000 3/10368 890.0 0.034 0.172 0.042 0.000 0.000 -0.000 3/10368 900.0 0.034 0.170 0.042 0.000 0.000 -0.000 3/10368 910.0 0.033 0.168 0.041 0.000 0.000 -0.000 3/10368 920.0 0.033 0.166 0.041 0.000 0.000 -0.000 3/10368 930.0 0.033 0.164 0.041 0.000 0.000 -0.000 3/10368 940.0 0.032 0.163 0.040 0.000 0.000 -0.000 3/10368 950.0 0.032 0.161 0.040 0.000 0.000 -0.000 3/10368 960.0 0.032 0.159 0.039 0.000 0.000 -0.000 3/10368 970.0 0.031 0.158 0.039 0.000 0.000 -0.000 3/10368 980.0 0.031 0.156 0.039 0.000 0.000 -0.000 3/10368 990.0 0.031 0.155 0.038 0.000 0.000 -0.000 3/10368 1000.0 0.030 0.153 0.038 0.000 0.000 -0.000 3/10368 Thermal conductivity related properties were written into "kappa-m2124.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 04:43:49]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|