----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 06:19:48]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 48 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.403789359999998 0.000000000000000 0.000000000000000 b 0.000000000000000 4.188257719999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.665812760000000 Atomic positions (fractional): *1 Rb 0.56959325152544 0.75000000000000 0.82677099000930 85.468 2 Rb 0.43040674847456 0.25000000000000 0.17322900999070 85.468 3 Rb 0.06959325152544 0.75000000000000 0.67322900999070 85.468 4 Rb 0.93040674847456 0.25000000000000 0.32677099000930 85.468 *5 Cd 0.83624263369850 0.75000000000000 0.05650212609767 112.411 6 Cd 0.16375736630150 0.25000000000000 0.94349787390233 112.411 7 Cd 0.33624263369850 0.75000000000000 0.44349787390233 112.411 8 Cd 0.66375736630150 0.25000000000000 0.55650212609767 112.411 *9 Br 0.71635533192806 0.75000000000000 0.20996241528736 79.904 10 Br 0.28364466807194 0.25000000000000 0.79003758471264 79.904 11 Br 0.21635533192806 0.75000000000000 0.29003758471264 79.904 12 Br 0.78364466807194 0.25000000000000 0.70996241528736 79.904 *13 Br 0.83215004236331 0.75000000000000 0.49645229564623 79.904 14 Br 0.16784995763669 0.25000000000000 0.50354770435377 79.904 15 Br 0.33215004236331 0.75000000000000 0.00354770435377 79.904 16 Br 0.66784995763669 0.25000000000000 0.99645229564623 79.904 *17 Br 0.97275238625766 0.75000000000000 0.89860091693546 79.904 18 Br 0.02724761374234 0.25000000000000 0.10139908306454 79.904 19 Br 0.47275238625766 0.75000000000000 0.60139908306454 79.904 20 Br 0.52724761374234 0.25000000000000 0.39860091693546 79.904 -------------------------------- unit cell --------------------------------- Lattice vectors: a 9.403789359999998 0.000000000000000 0.000000000000000 b 0.000000000000000 4.188257719999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.665812760000000 Atomic positions (fractional): *1 Rb 0.56959325152544 0.75000000000000 0.82677099000930 85.468 > 1 2 Rb 0.43040674847456 0.25000000000000 0.17322900999070 85.468 > 2 3 Rb 0.06959325152544 0.75000000000000 0.67322900999070 85.468 > 3 4 Rb 0.93040674847456 0.25000000000000 0.32677099000930 85.468 > 4 *5 Cd 0.83624263369850 0.75000000000000 0.05650212609767 112.411 > 5 6 Cd 0.16375736630150 0.25000000000000 0.94349787390233 112.411 > 6 7 Cd 0.33624263369850 0.75000000000000 0.44349787390233 112.411 > 7 8 Cd 0.66375736630150 0.25000000000000 0.55650212609767 112.411 > 8 *9 Br 0.71635533192806 0.75000000000000 0.20996241528736 79.904 > 9 10 Br 0.28364466807194 0.25000000000000 0.79003758471264 79.904 > 10 11 Br 0.21635533192806 0.75000000000000 0.29003758471264 79.904 > 11 12 Br 0.78364466807194 0.25000000000000 0.70996241528736 79.904 > 12 *13 Br 0.83215004236331 0.75000000000000 0.49645229564623 79.904 > 13 14 Br 0.16784995763669 0.25000000000000 0.50354770435377 79.904 > 14 15 Br 0.33215004236331 0.75000000000000 0.00354770435377 79.904 > 15 16 Br 0.66784995763669 0.25000000000000 0.99645229564623 79.904 > 16 *17 Br 0.97275238625766 0.75000000000000 0.89860091693546 79.904 > 17 18 Br 0.02724761374234 0.25000000000000 0.10139908306454 79.904 > 18 19 Br 0.47275238625766 0.75000000000000 0.60139908306454 79.904 > 19 20 Br 0.52724761374234 0.25000000000000 0.39860091693546 79.904 > 20 -------------------------------- super cell -------------------------------- Lattice vectors: a 18.807578719999995 0.000000000000000 0.000000000000000 b 0.000000000000000 12.564773159999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.665812760000000 Atomic positions (fractional): *1 Rb 0.28479662576272 0.25000000000000 0.82677099000930 85.468 > 1 2 Rb 0.78479662576272 0.25000000000000 0.82677099000930 85.468 > 1 3 Rb 0.28479662576272 0.58333333333333 0.82677099000930 85.468 > 1 4 Rb 0.78479662576272 0.58333333333333 0.82677099000930 85.468 > 1 5 Rb 0.28479662576272 0.91666666666667 0.82677099000930 85.468 > 1 6 Rb 0.78479662576272 0.91666666666667 0.82677099000930 85.468 > 1 7 Rb 0.21520337423728 0.08333333333333 0.17322900999070 85.468 > 2 8 Rb 0.71520337423728 0.08333333333333 0.17322900999070 85.468 > 2 9 Rb 0.21520337423728 0.41666666666667 0.17322900999070 85.468 > 2 10 Rb 0.71520337423728 0.41666666666667 0.17322900999070 85.468 > 2 11 Rb 0.21520337423728 0.75000000000000 0.17322900999070 85.468 > 2 12 Rb 0.71520337423728 0.75000000000000 0.17322900999070 85.468 > 2 13 Rb 0.03479662576272 0.25000000000000 0.67322900999070 85.468 > 3 14 Rb 0.53479662576272 0.25000000000000 0.67322900999070 85.468 > 3 15 Rb 0.03479662576272 0.58333333333333 0.67322900999070 85.468 > 3 16 Rb 0.53479662576272 0.58333333333333 0.67322900999070 85.468 > 3 17 Rb 0.03479662576272 0.91666666666667 0.67322900999070 85.468 > 3 18 Rb 0.53479662576272 0.91666666666667 0.67322900999070 85.468 > 3 19 Rb 0.46520337423728 0.08333333333333 0.32677099000930 85.468 > 4 20 Rb 0.96520337423728 0.08333333333333 0.32677099000930 85.468 > 4 21 Rb 0.46520337423728 0.41666666666667 0.32677099000930 85.468 > 4 22 Rb 0.96520337423728 0.41666666666667 0.32677099000930 85.468 > 4 23 Rb 0.46520337423728 0.75000000000000 0.32677099000930 85.468 > 4 24 Rb 0.96520337423728 0.75000000000000 0.32677099000930 85.468 > 4 *25 Cd 0.41812131684925 0.25000000000000 0.05650212609767 112.411 > 5 26 Cd 0.91812131684925 0.25000000000000 0.05650212609767 112.411 > 5 27 Cd 0.41812131684925 0.58333333333333 0.05650212609767 112.411 > 5 28 Cd 0.91812131684925 0.58333333333333 0.05650212609767 112.411 > 5 29 Cd 0.41812131684925 0.91666666666667 0.05650212609767 112.411 > 5 30 Cd 0.91812131684925 0.91666666666667 0.05650212609767 112.411 > 5 31 Cd 0.08187868315075 0.08333333333333 0.94349787390233 112.411 > 6 32 Cd 0.58187868315075 0.08333333333333 0.94349787390233 112.411 > 6 33 Cd 0.08187868315075 0.41666666666667 0.94349787390233 112.411 > 6 34 Cd 0.58187868315075 0.41666666666667 0.94349787390233 112.411 > 6 35 Cd 0.08187868315075 0.75000000000000 0.94349787390233 112.411 > 6 36 Cd 0.58187868315075 0.75000000000000 0.94349787390233 112.411 > 6 37 Cd 0.16812131684925 0.25000000000000 0.44349787390233 112.411 > 7 38 Cd 0.66812131684925 0.25000000000000 0.44349787390233 112.411 > 7 39 Cd 0.16812131684925 0.58333333333333 0.44349787390233 112.411 > 7 40 Cd 0.66812131684925 0.58333333333333 0.44349787390233 112.411 > 7 41 Cd 0.16812131684925 0.91666666666667 0.44349787390233 112.411 > 7 42 Cd 0.66812131684925 0.91666666666667 0.44349787390233 112.411 > 7 43 Cd 0.33187868315075 0.08333333333333 0.55650212609767 112.411 > 8 44 Cd 0.83187868315075 0.08333333333333 0.55650212609767 112.411 > 8 45 Cd 0.33187868315075 0.41666666666667 0.55650212609767 112.411 > 8 46 Cd 0.83187868315075 0.41666666666667 0.55650212609767 112.411 > 8 47 Cd 0.33187868315075 0.75000000000000 0.55650212609767 112.411 > 8 48 Cd 0.83187868315075 0.75000000000000 0.55650212609767 112.411 > 8 *49 Br 0.35817766596403 0.25000000000000 0.20996241528736 79.904 > 9 50 Br 0.85817766596403 0.25000000000000 0.20996241528736 79.904 > 9 51 Br 0.35817766596403 0.58333333333333 0.20996241528736 79.904 > 9 52 Br 0.85817766596403 0.58333333333333 0.20996241528736 79.904 > 9 53 Br 0.35817766596403 0.91666666666667 0.20996241528736 79.904 > 9 54 Br 0.85817766596403 0.91666666666667 0.20996241528736 79.904 > 9 55 Br 0.14182233403597 0.08333333333333 0.79003758471264 79.904 > 10 56 Br 0.64182233403597 0.08333333333333 0.79003758471264 79.904 > 10 57 Br 0.14182233403597 0.41666666666667 0.79003758471264 79.904 > 10 58 Br 0.64182233403597 0.41666666666667 0.79003758471264 79.904 > 10 59 Br 0.14182233403597 0.75000000000000 0.79003758471264 79.904 > 10 60 Br 0.64182233403597 0.75000000000000 0.79003758471264 79.904 > 10 61 Br 0.10817766596403 0.25000000000000 0.29003758471264 79.904 > 11 62 Br 0.60817766596403 0.25000000000000 0.29003758471264 79.904 > 11 63 Br 0.10817766596403 0.58333333333333 0.29003758471264 79.904 > 11 64 Br 0.60817766596403 0.58333333333333 0.29003758471264 79.904 > 11 65 Br 0.10817766596403 0.91666666666667 0.29003758471264 79.904 > 11 66 Br 0.60817766596403 0.91666666666667 0.29003758471264 79.904 > 11 67 Br 0.39182233403597 0.08333333333333 0.70996241528736 79.904 > 12 68 Br 0.89182233403597 0.08333333333333 0.70996241528736 79.904 > 12 69 Br 0.39182233403597 0.41666666666667 0.70996241528736 79.904 > 12 70 Br 0.89182233403597 0.41666666666667 0.70996241528736 79.904 > 12 71 Br 0.39182233403597 0.75000000000000 0.70996241528736 79.904 > 12 72 Br 0.89182233403597 0.75000000000000 0.70996241528736 79.904 > 12 *73 Br 0.41607502118166 0.25000000000000 0.49645229564623 79.904 > 13 74 Br 0.91607502118166 0.25000000000000 0.49645229564623 79.904 > 13 75 Br 0.41607502118166 0.58333333333333 0.49645229564623 79.904 > 13 76 Br 0.91607502118166 0.58333333333333 0.49645229564623 79.904 > 13 77 Br 0.41607502118166 0.91666666666667 0.49645229564623 79.904 > 13 78 Br 0.91607502118166 0.91666666666667 0.49645229564623 79.904 > 13 79 Br 0.08392497881834 0.08333333333333 0.50354770435377 79.904 > 14 80 Br 0.58392497881834 0.08333333333333 0.50354770435377 79.904 > 14 81 Br 0.08392497881834 0.41666666666667 0.50354770435377 79.904 > 14 82 Br 0.58392497881834 0.41666666666667 0.50354770435377 79.904 > 14 83 Br 0.08392497881834 0.75000000000000 0.50354770435377 79.904 > 14 84 Br 0.58392497881834 0.75000000000000 0.50354770435377 79.904 > 14 85 Br 0.16607502118166 0.25000000000000 0.00354770435377 79.904 > 15 86 Br 0.66607502118166 0.25000000000000 0.00354770435377 79.904 > 15 87 Br 0.16607502118166 0.58333333333333 0.00354770435377 79.904 > 15 88 Br 0.66607502118166 0.58333333333333 0.00354770435377 79.904 > 15 89 Br 0.16607502118166 0.91666666666667 0.00354770435377 79.904 > 15 90 Br 0.66607502118166 0.91666666666667 0.00354770435377 79.904 > 15 91 Br 0.33392497881834 0.08333333333333 0.99645229564623 79.904 > 16 92 Br 0.83392497881834 0.08333333333333 0.99645229564623 79.904 > 16 93 Br 0.33392497881834 0.41666666666667 0.99645229564623 79.904 > 16 94 Br 0.83392497881834 0.41666666666667 0.99645229564623 79.904 > 16 95 Br 0.33392497881834 0.75000000000000 0.99645229564623 79.904 > 16 96 Br 0.83392497881834 0.75000000000000 0.99645229564623 79.904 > 16 *97 Br 0.48637619312883 0.25000000000000 0.89860091693546 79.904 > 17 98 Br 0.98637619312883 0.25000000000000 0.89860091693546 79.904 > 17 99 Br 0.48637619312883 0.58333333333333 0.89860091693546 79.904 > 17 100 Br 0.98637619312883 0.58333333333333 0.89860091693546 79.904 > 17 101 Br 0.48637619312883 0.91666666666667 0.89860091693546 79.904 > 17 102 Br 0.98637619312883 0.91666666666667 0.89860091693546 79.904 > 17 103 Br 0.01362380687117 0.08333333333333 0.10139908306454 79.904 > 18 104 Br 0.51362380687117 0.08333333333333 0.10139908306454 79.904 > 18 105 Br 0.01362380687117 0.41666666666667 0.10139908306454 79.904 > 18 106 Br 0.51362380687117 0.41666666666667 0.10139908306454 79.904 > 18 107 Br 0.01362380687117 0.75000000000000 0.10139908306454 79.904 > 18 108 Br 0.51362380687117 0.75000000000000 0.10139908306454 79.904 > 18 109 Br 0.23637619312883 0.25000000000000 0.60139908306454 79.904 > 19 110 Br 0.73637619312883 0.25000000000000 0.60139908306454 79.904 > 19 111 Br 0.23637619312883 0.58333333333333 0.60139908306454 79.904 > 19 112 Br 0.73637619312883 0.58333333333333 0.60139908306454 79.904 > 19 113 Br 0.23637619312883 0.91666666666667 0.60139908306454 79.904 > 19 114 Br 0.73637619312883 0.91666666666667 0.60139908306454 79.904 > 19 115 Br 0.26362380687117 0.08333333333333 0.39860091693546 79.904 > 20 116 Br 0.76362380687117 0.08333333333333 0.39860091693546 79.904 > 20 117 Br 0.26362380687117 0.41666666666667 0.39860091693546 79.904 > 20 118 Br 0.76362380687117 0.41666666666667 0.39860091693546 79.904 > 20 119 Br 0.26362380687117 0.75000000000000 0.39860091693546 79.904 > 20 120 Br 0.76362380687117 0.75000000000000 0.39860091693546 79.904 > 20 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7070737 0.0000000 0.0000000 0.0000000 3.8954145 0.0000000 0.0000000 0.0000000 3.6419911 -------------------------- Born effective charges -------------------------- 1 Rb 1.3882186 0.0000000 0.0615717 0.0000000 1.1190719 0.0000000 -0.1302757 0.0000000 1.4215309 2 Rb 1.3882186 0.0000000 0.0615717 0.0000000 1.1190719 0.0000000 -0.1302757 0.0000000 1.4215309 3 Rb 1.3882186 0.0000000 -0.0615717 0.0000000 1.1190719 0.0000000 0.1302757 0.0000000 1.4215309 4 Rb 1.3882186 0.0000000 -0.0615717 0.0000000 1.1190719 0.0000000 0.1302757 0.0000000 1.4215309 5 Cd 2.1900684 0.0000000 -0.2376513 0.0000000 2.8582413 0.0000000 -0.2776940 0.0000000 2.1126745 6 Cd 2.1900684 0.0000000 -0.2376513 0.0000000 2.8582413 0.0000000 -0.2776940 0.0000000 2.1126745 7 Cd 2.1900684 0.0000000 0.2376513 0.0000000 2.8582413 0.0000000 0.2776940 0.0000000 2.1126745 8 Cd 2.1900684 0.0000000 0.2376513 0.0000000 2.8582413 0.0000000 0.2776940 0.0000000 2.1126745 9 Br -1.1355431 0.0000000 0.1558283 0.0000000 -0.9354922 0.0000000 0.1888701 0.0000000 -1.3974632 10 Br -1.1355431 0.0000000 0.1558283 0.0000000 -0.9354922 0.0000000 0.1888701 0.0000000 -1.3974632 11 Br -1.1355431 0.0000000 -0.1558283 0.0000000 -0.9354922 0.0000000 -0.1888701 0.0000000 -1.3974632 12 Br -1.1355431 0.0000000 -0.1558283 0.0000000 -0.9354922 0.0000000 -0.1888701 0.0000000 -1.3974632 13 Br -1.1858461 0.0000000 0.2729856 0.0000000 -1.6678080 0.0000000 0.2157161 0.0000000 -1.0011234 14 Br -1.1858461 0.0000000 0.2729856 0.0000000 -1.6678080 0.0000000 0.2157161 0.0000000 -1.0011234 15 Br -1.1858461 0.0000000 -0.2729856 0.0000000 -1.6678080 0.0000000 -0.2157161 0.0000000 -1.0011234 16 Br -1.1858461 0.0000000 -0.2729856 0.0000000 -1.6678080 0.0000000 -0.2157161 0.0000000 -1.0011234 17 Br -1.2568978 0.0000000 0.1652035 0.0000000 -1.3740130 0.0000000 0.1435434 0.0000000 -1.1356188 18 Br -1.2568978 0.0000000 0.1652035 0.0000000 -1.3740130 0.0000000 0.1435434 0.0000000 -1.1356188 19 Br -1.2568978 0.0000000 -0.1652035 0.0000000 -1.3740130 0.0000000 -0.1435434 0.0000000 -1.1356188 20 Br -1.2568978 0.0000000 -0.1652035 0.0000000 -1.3740130 0.0000000 -0.1435434 0.0000000 -1.1356188 ---------------------------------------------------------------------------- Displacement-force dataset was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". -------------------------------- Symfc start ------------------------------- Symfc version 1.5.4 (https://github.com/symfc/symfc) Citation: A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) Computing [2] order force constants. Permutation basis: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1490 Number of blocks in projector: 1490 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1490, 1465), data: False |-- (200, 200), data: True |-- (200, 200), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 320 - Time: 2.422 Solver_block: 200 / 320 - Time: 2.429 Solver_block: 300 / 320 - Time: 2.304 Solver_block: 320 / 320 - Time: 0.632 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 7.996 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 360/360 Permutation basis: 11220/11220 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1490 Number of blocks in projector: 1490 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 400 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 230 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 200 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 200 Use standard eigh solver. Tree of FC basis block matrices: - (1490, 1465), data: False |-- (200, 200), data: True |-- (200, 200), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (230, 225), data: True |-- (400, 390), data: True Max drift after symmetrization by symfc projector: 0.00000000 (zz) 0.00000000 (zz) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 06:20:18]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:20:19]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.403789359999998 0.000000000000000 0.000000000000000 b 0.000000000000000 4.188257719999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.665812760000000 Atomic positions (fractional): 1 Rb 0.56959325152544 0.75000000000000 0.82677099000930 85.468 2 Rb 0.43040674847456 0.25000000000000 0.17322900999070 85.468 3 Rb 0.06959325152544 0.75000000000000 0.67322900999070 85.468 4 Rb 0.93040674847456 0.25000000000000 0.32677099000930 85.468 5 Cd 0.83624263369850 0.75000000000000 0.05650212609767 112.411 6 Cd 0.16375736630150 0.25000000000000 0.94349787390233 112.411 7 Cd 0.33624263369850 0.75000000000000 0.44349787390233 112.411 8 Cd 0.66375736630150 0.25000000000000 0.55650212609767 112.411 9 Br 0.71635533192806 0.75000000000000 0.20996241528736 79.904 10 Br 0.28364466807194 0.25000000000000 0.79003758471264 79.904 11 Br 0.21635533192806 0.75000000000000 0.29003758471264 79.904 12 Br 0.78364466807194 0.25000000000000 0.70996241528736 79.904 13 Br 0.83215004236331 0.75000000000000 0.49645229564623 79.904 14 Br 0.16784995763669 0.25000000000000 0.50354770435377 79.904 15 Br 0.33215004236331 0.75000000000000 0.00354770435377 79.904 16 Br 0.66784995763669 0.25000000000000 0.99645229564623 79.904 17 Br 0.97275238625766 0.75000000000000 0.89860091693546 79.904 18 Br 0.02724761374234 0.25000000000000 0.10139908306454 79.904 19 Br 0.47275238625766 0.75000000000000 0.60139908306454 79.904 20 Br 0.52724761374234 0.25000000000000 0.39860091693546 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.807578719999995 0.000000000000000 0.000000000000000 b 0.000000000000000 12.564773159999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.665812760000000 Atomic positions (fractional): 1 Rb 0.28479662576272 0.25000000000000 0.82677099000930 85.468 > 1 2 Rb 0.78479662576272 0.25000000000000 0.82677099000930 85.468 > 1 3 Rb 0.28479662576272 0.58333333333333 0.82677099000930 85.468 > 1 4 Rb 0.78479662576272 0.58333333333333 0.82677099000930 85.468 > 1 5 Rb 0.28479662576272 0.91666666666667 0.82677099000930 85.468 > 1 6 Rb 0.78479662576272 0.91666666666667 0.82677099000930 85.468 > 1 7 Rb 0.21520337423728 0.08333333333333 0.17322900999070 85.468 > 7 8 Rb 0.71520337423728 0.08333333333333 0.17322900999070 85.468 > 7 9 Rb 0.21520337423728 0.41666666666667 0.17322900999070 85.468 > 7 10 Rb 0.71520337423728 0.41666666666667 0.17322900999070 85.468 > 7 11 Rb 0.21520337423728 0.75000000000000 0.17322900999070 85.468 > 7 12 Rb 0.71520337423728 0.75000000000000 0.17322900999070 85.468 > 7 13 Rb 0.03479662576272 0.25000000000000 0.67322900999070 85.468 > 13 14 Rb 0.53479662576272 0.25000000000000 0.67322900999070 85.468 > 13 15 Rb 0.03479662576272 0.58333333333333 0.67322900999070 85.468 > 13 16 Rb 0.53479662576272 0.58333333333333 0.67322900999070 85.468 > 13 17 Rb 0.03479662576272 0.91666666666667 0.67322900999070 85.468 > 13 18 Rb 0.53479662576272 0.91666666666667 0.67322900999070 85.468 > 13 19 Rb 0.46520337423728 0.08333333333333 0.32677099000930 85.468 > 19 20 Rb 0.96520337423728 0.08333333333333 0.32677099000930 85.468 > 19 21 Rb 0.46520337423728 0.41666666666667 0.32677099000930 85.468 > 19 22 Rb 0.96520337423728 0.41666666666667 0.32677099000930 85.468 > 19 23 Rb 0.46520337423728 0.75000000000000 0.32677099000930 85.468 > 19 24 Rb 0.96520337423728 0.75000000000000 0.32677099000930 85.468 > 19 25 Cd 0.41812131684925 0.25000000000000 0.05650212609767 112.411 > 25 26 Cd 0.91812131684925 0.25000000000000 0.05650212609767 112.411 > 25 27 Cd 0.41812131684925 0.58333333333333 0.05650212609767 112.411 > 25 28 Cd 0.91812131684925 0.58333333333333 0.05650212609767 112.411 > 25 29 Cd 0.41812131684925 0.91666666666667 0.05650212609767 112.411 > 25 30 Cd 0.91812131684925 0.91666666666667 0.05650212609767 112.411 > 25 31 Cd 0.08187868315075 0.08333333333333 0.94349787390233 112.411 > 31 32 Cd 0.58187868315075 0.08333333333333 0.94349787390233 112.411 > 31 33 Cd 0.08187868315075 0.41666666666667 0.94349787390233 112.411 > 31 34 Cd 0.58187868315075 0.41666666666667 0.94349787390233 112.411 > 31 35 Cd 0.08187868315075 0.75000000000000 0.94349787390233 112.411 > 31 36 Cd 0.58187868315075 0.75000000000000 0.94349787390233 112.411 > 31 37 Cd 0.16812131684925 0.25000000000000 0.44349787390233 112.411 > 37 38 Cd 0.66812131684925 0.25000000000000 0.44349787390233 112.411 > 37 39 Cd 0.16812131684925 0.58333333333333 0.44349787390233 112.411 > 37 40 Cd 0.66812131684925 0.58333333333333 0.44349787390233 112.411 > 37 41 Cd 0.16812131684925 0.91666666666667 0.44349787390233 112.411 > 37 42 Cd 0.66812131684925 0.91666666666667 0.44349787390233 112.411 > 37 43 Cd 0.33187868315075 0.08333333333333 0.55650212609767 112.411 > 43 44 Cd 0.83187868315075 0.08333333333333 0.55650212609767 112.411 > 43 45 Cd 0.33187868315075 0.41666666666667 0.55650212609767 112.411 > 43 46 Cd 0.83187868315075 0.41666666666667 0.55650212609767 112.411 > 43 47 Cd 0.33187868315075 0.75000000000000 0.55650212609767 112.411 > 43 48 Cd 0.83187868315075 0.75000000000000 0.55650212609767 112.411 > 43 49 Br 0.35817766596403 0.25000000000000 0.20996241528736 79.904 > 49 50 Br 0.85817766596403 0.25000000000000 0.20996241528736 79.904 > 49 51 Br 0.35817766596403 0.58333333333333 0.20996241528736 79.904 > 49 52 Br 0.85817766596403 0.58333333333333 0.20996241528736 79.904 > 49 53 Br 0.35817766596403 0.91666666666667 0.20996241528736 79.904 > 49 54 Br 0.85817766596403 0.91666666666667 0.20996241528736 79.904 > 49 55 Br 0.14182233403597 0.08333333333333 0.79003758471264 79.904 > 55 56 Br 0.64182233403597 0.08333333333333 0.79003758471264 79.904 > 55 57 Br 0.14182233403597 0.41666666666667 0.79003758471264 79.904 > 55 58 Br 0.64182233403597 0.41666666666667 0.79003758471264 79.904 > 55 59 Br 0.14182233403597 0.75000000000000 0.79003758471264 79.904 > 55 60 Br 0.64182233403597 0.75000000000000 0.79003758471264 79.904 > 55 61 Br 0.10817766596403 0.25000000000000 0.29003758471264 79.904 > 61 62 Br 0.60817766596403 0.25000000000000 0.29003758471264 79.904 > 61 63 Br 0.10817766596403 0.58333333333333 0.29003758471264 79.904 > 61 64 Br 0.60817766596403 0.58333333333333 0.29003758471264 79.904 > 61 65 Br 0.10817766596403 0.91666666666667 0.29003758471264 79.904 > 61 66 Br 0.60817766596403 0.91666666666667 0.29003758471264 79.904 > 61 67 Br 0.39182233403597 0.08333333333333 0.70996241528736 79.904 > 67 68 Br 0.89182233403597 0.08333333333333 0.70996241528736 79.904 > 67 69 Br 0.39182233403597 0.41666666666667 0.70996241528736 79.904 > 67 70 Br 0.89182233403597 0.41666666666667 0.70996241528736 79.904 > 67 71 Br 0.39182233403597 0.75000000000000 0.70996241528736 79.904 > 67 72 Br 0.89182233403597 0.75000000000000 0.70996241528736 79.904 > 67 73 Br 0.41607502118166 0.25000000000000 0.49645229564623 79.904 > 73 74 Br 0.91607502118166 0.25000000000000 0.49645229564623 79.904 > 73 75 Br 0.41607502118166 0.58333333333333 0.49645229564623 79.904 > 73 76 Br 0.91607502118166 0.58333333333333 0.49645229564623 79.904 > 73 77 Br 0.41607502118166 0.91666666666667 0.49645229564623 79.904 > 73 78 Br 0.91607502118166 0.91666666666667 0.49645229564623 79.904 > 73 79 Br 0.08392497881834 0.08333333333333 0.50354770435377 79.904 > 79 80 Br 0.58392497881834 0.08333333333333 0.50354770435377 79.904 > 79 81 Br 0.08392497881834 0.41666666666667 0.50354770435377 79.904 > 79 82 Br 0.58392497881834 0.41666666666667 0.50354770435377 79.904 > 79 83 Br 0.08392497881834 0.75000000000000 0.50354770435377 79.904 > 79 84 Br 0.58392497881834 0.75000000000000 0.50354770435377 79.904 > 79 85 Br 0.16607502118166 0.25000000000000 0.00354770435377 79.904 > 85 86 Br 0.66607502118166 0.25000000000000 0.00354770435377 79.904 > 85 87 Br 0.16607502118166 0.58333333333333 0.00354770435377 79.904 > 85 88 Br 0.66607502118166 0.58333333333333 0.00354770435377 79.904 > 85 89 Br 0.16607502118166 0.91666666666667 0.00354770435377 79.904 > 85 90 Br 0.66607502118166 0.91666666666667 0.00354770435377 79.904 > 85 91 Br 0.33392497881834 0.08333333333333 0.99645229564623 79.904 > 91 92 Br 0.83392497881834 0.08333333333333 0.99645229564623 79.904 > 91 93 Br 0.33392497881834 0.41666666666667 0.99645229564623 79.904 > 91 94 Br 0.83392497881834 0.41666666666667 0.99645229564623 79.904 > 91 95 Br 0.33392497881834 0.75000000000000 0.99645229564623 79.904 > 91 96 Br 0.83392497881834 0.75000000000000 0.99645229564623 79.904 > 91 97 Br 0.48637619312883 0.25000000000000 0.89860091693546 79.904 > 97 98 Br 0.98637619312883 0.25000000000000 0.89860091693546 79.904 > 97 99 Br 0.48637619312883 0.58333333333333 0.89860091693546 79.904 > 97 100 Br 0.98637619312883 0.58333333333333 0.89860091693546 79.904 > 97 101 Br 0.48637619312883 0.91666666666667 0.89860091693546 79.904 > 97 102 Br 0.98637619312883 0.91666666666667 0.89860091693546 79.904 > 97 103 Br 0.01362380687117 0.08333333333333 0.10139908306454 79.904 > 103 104 Br 0.51362380687117 0.08333333333333 0.10139908306454 79.904 > 103 105 Br 0.01362380687117 0.41666666666667 0.10139908306454 79.904 > 103 106 Br 0.51362380687117 0.41666666666667 0.10139908306454 79.904 > 103 107 Br 0.01362380687117 0.75000000000000 0.10139908306454 79.904 > 103 108 Br 0.51362380687117 0.75000000000000 0.10139908306454 79.904 > 103 109 Br 0.23637619312883 0.25000000000000 0.60139908306454 79.904 > 109 110 Br 0.73637619312883 0.25000000000000 0.60139908306454 79.904 > 109 111 Br 0.23637619312883 0.58333333333333 0.60139908306454 79.904 > 109 112 Br 0.73637619312883 0.58333333333333 0.60139908306454 79.904 > 109 113 Br 0.23637619312883 0.91666666666667 0.60139908306454 79.904 > 109 114 Br 0.73637619312883 0.91666666666667 0.60139908306454 79.904 > 109 115 Br 0.26362380687117 0.08333333333333 0.39860091693546 79.904 > 115 116 Br 0.76362380687117 0.08333333333333 0.39860091693546 79.904 > 115 117 Br 0.26362380687117 0.41666666666667 0.39860091693546 79.904 > 115 118 Br 0.76362380687117 0.41666666666667 0.39860091693546 79.904 > 115 119 Br 0.26362380687117 0.75000000000000 0.39860091693546 79.904 > 115 120 Br 0.76362380687117 0.75000000000000 0.39860091693546 79.904 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 3.7070737 0.0000000 0.0000000 0.0000000 3.8954145 0.0000000 0.0000000 0.0000000 3.6419911 -------------------------- Born effective charges -------------------------- 1 Rb 1.3882186 0.0000000 0.0615717 0.0000000 1.1190719 0.0000000 -0.1302757 0.0000000 1.4215309 2 Rb 1.3882186 0.0000000 0.0615717 0.0000000 1.1190719 0.0000000 -0.1302757 0.0000000 1.4215309 3 Rb 1.3882186 0.0000000 -0.0615717 0.0000000 1.1190719 0.0000000 0.1302757 0.0000000 1.4215309 4 Rb 1.3882186 0.0000000 -0.0615717 0.0000000 1.1190719 0.0000000 0.1302757 0.0000000 1.4215309 5 Cd 2.1900684 0.0000000 -0.2376513 0.0000000 2.8582413 0.0000000 -0.2776940 0.0000000 2.1126745 6 Cd 2.1900684 0.0000000 -0.2376513 0.0000000 2.8582413 0.0000000 -0.2776940 0.0000000 2.1126745 7 Cd 2.1900684 0.0000000 0.2376513 0.0000000 2.8582413 0.0000000 0.2776940 0.0000000 2.1126745 8 Cd 2.1900684 0.0000000 0.2376513 0.0000000 2.8582413 0.0000000 0.2776940 0.0000000 2.1126745 9 Br -1.1355431 0.0000000 0.1558283 0.0000000 -0.9354922 0.0000000 0.1888701 0.0000000 -1.3974632 10 Br -1.1355431 0.0000000 0.1558283 0.0000000 -0.9354922 0.0000000 0.1888701 0.0000000 -1.3974632 11 Br -1.1355431 0.0000000 -0.1558283 0.0000000 -0.9354922 0.0000000 -0.1888701 0.0000000 -1.3974632 12 Br -1.1355431 0.0000000 -0.1558283 0.0000000 -0.9354922 0.0000000 -0.1888701 0.0000000 -1.3974632 13 Br -1.1858461 0.0000000 0.2729856 0.0000000 -1.6678080 0.0000000 0.2157161 0.0000000 -1.0011234 14 Br -1.1858461 0.0000000 0.2729856 0.0000000 -1.6678080 0.0000000 0.2157161 0.0000000 -1.0011234 15 Br -1.1858461 0.0000000 -0.2729856 0.0000000 -1.6678080 0.0000000 -0.2157161 0.0000000 -1.0011234 16 Br -1.1858461 0.0000000 -0.2729856 0.0000000 -1.6678080 0.0000000 -0.2157161 0.0000000 -1.0011234 17 Br -1.2568978 0.0000000 0.1652035 0.0000000 -1.3740130 0.0000000 0.1435434 0.0000000 -1.1356188 18 Br -1.2568978 0.0000000 0.1652035 0.0000000 -1.3740130 0.0000000 0.1435434 0.0000000 -1.1356188 19 Br -1.2568978 0.0000000 -0.1652035 0.0000000 -1.3740130 0.0000000 -0.1435434 0.0000000 -1.1356188 20 Br -1.2568978 0.0000000 -0.1652035 0.0000000 -1.3740130 0.0000000 -0.1435434 0.0000000 -1.1356188 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 25, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 73, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 97, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: -0.00000000 (yxy) -0.00000000 (yxy) -0.00000000 (yyx) fc3 was written into "fc3.hdf5". Max drift of fc2: 0.00000000 (xz) 0.00000000 (xz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:20:40]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 06:20:41]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 9.403789359999998 0.000000000000000 0.000000000000000 b 0.000000000000000 4.188257719999999 0.000000000000000 c 0.000000000000000 0.000000000000000 15.665812760000000 Atomic positions (fractional): 1 Rb 0.56959325152544 0.75000000000000 0.82677099000930 85.468 2 Rb 0.43040674847456 0.25000000000000 0.17322900999070 85.468 3 Rb 0.06959325152544 0.75000000000000 0.67322900999070 85.468 4 Rb 0.93040674847456 0.25000000000000 0.32677099000930 85.468 5 Cd 0.83624263369850 0.75000000000000 0.05650212609767 112.411 6 Cd 0.16375736630150 0.25000000000000 0.94349787390233 112.411 7 Cd 0.33624263369850 0.75000000000000 0.44349787390233 112.411 8 Cd 0.66375736630150 0.25000000000000 0.55650212609767 112.411 9 Br 0.71635533192806 0.75000000000000 0.20996241528736 79.904 10 Br 0.28364466807194 0.25000000000000 0.79003758471264 79.904 11 Br 0.21635533192806 0.75000000000000 0.29003758471264 79.904 12 Br 0.78364466807194 0.25000000000000 0.70996241528736 79.904 13 Br 0.83215004236331 0.75000000000000 0.49645229564623 79.904 14 Br 0.16784995763669 0.25000000000000 0.50354770435377 79.904 15 Br 0.33215004236331 0.75000000000000 0.00354770435377 79.904 16 Br 0.66784995763669 0.25000000000000 0.99645229564623 79.904 17 Br 0.97275238625766 0.75000000000000 0.89860091693546 79.904 18 Br 0.02724761374234 0.25000000000000 0.10139908306454 79.904 19 Br 0.47275238625766 0.75000000000000 0.60139908306454 79.904 20 Br 0.52724761374234 0.25000000000000 0.39860091693546 79.904 -------------------------------- supercell --------------------------------- Lattice vectors: a 18.807578719999995 0.000000000000000 0.000000000000000 b 0.000000000000000 12.564773159999998 0.000000000000000 c 0.000000000000000 0.000000000000000 15.665812760000000 Atomic positions (fractional): 1 Rb 0.28479662576272 0.25000000000000 0.82677099000930 85.468 > 1 2 Rb 0.78479662576272 0.25000000000000 0.82677099000930 85.468 > 1 3 Rb 0.28479662576272 0.58333333333333 0.82677099000930 85.468 > 1 4 Rb 0.78479662576272 0.58333333333333 0.82677099000930 85.468 > 1 5 Rb 0.28479662576272 0.91666666666667 0.82677099000930 85.468 > 1 6 Rb 0.78479662576272 0.91666666666667 0.82677099000930 85.468 > 1 7 Rb 0.21520337423728 0.08333333333333 0.17322900999070 85.468 > 7 8 Rb 0.71520337423728 0.08333333333333 0.17322900999070 85.468 > 7 9 Rb 0.21520337423728 0.41666666666667 0.17322900999070 85.468 > 7 10 Rb 0.71520337423728 0.41666666666667 0.17322900999070 85.468 > 7 11 Rb 0.21520337423728 0.75000000000000 0.17322900999070 85.468 > 7 12 Rb 0.71520337423728 0.75000000000000 0.17322900999070 85.468 > 7 13 Rb 0.03479662576272 0.25000000000000 0.67322900999070 85.468 > 13 14 Rb 0.53479662576272 0.25000000000000 0.67322900999070 85.468 > 13 15 Rb 0.03479662576272 0.58333333333333 0.67322900999070 85.468 > 13 16 Rb 0.53479662576272 0.58333333333333 0.67322900999070 85.468 > 13 17 Rb 0.03479662576272 0.91666666666667 0.67322900999070 85.468 > 13 18 Rb 0.53479662576272 0.91666666666667 0.67322900999070 85.468 > 13 19 Rb 0.46520337423728 0.08333333333333 0.32677099000930 85.468 > 19 20 Rb 0.96520337423728 0.08333333333333 0.32677099000930 85.468 > 19 21 Rb 0.46520337423728 0.41666666666667 0.32677099000930 85.468 > 19 22 Rb 0.96520337423728 0.41666666666667 0.32677099000930 85.468 > 19 23 Rb 0.46520337423728 0.75000000000000 0.32677099000930 85.468 > 19 24 Rb 0.96520337423728 0.75000000000000 0.32677099000930 85.468 > 19 25 Cd 0.41812131684925 0.25000000000000 0.05650212609767 112.411 > 25 26 Cd 0.91812131684925 0.25000000000000 0.05650212609767 112.411 > 25 27 Cd 0.41812131684925 0.58333333333333 0.05650212609767 112.411 > 25 28 Cd 0.91812131684925 0.58333333333333 0.05650212609767 112.411 > 25 29 Cd 0.41812131684925 0.91666666666667 0.05650212609767 112.411 > 25 30 Cd 0.91812131684925 0.91666666666667 0.05650212609767 112.411 > 25 31 Cd 0.08187868315075 0.08333333333333 0.94349787390233 112.411 > 31 32 Cd 0.58187868315075 0.08333333333333 0.94349787390233 112.411 > 31 33 Cd 0.08187868315075 0.41666666666667 0.94349787390233 112.411 > 31 34 Cd 0.58187868315075 0.41666666666667 0.94349787390233 112.411 > 31 35 Cd 0.08187868315075 0.75000000000000 0.94349787390233 112.411 > 31 36 Cd 0.58187868315075 0.75000000000000 0.94349787390233 112.411 > 31 37 Cd 0.16812131684925 0.25000000000000 0.44349787390233 112.411 > 37 38 Cd 0.66812131684925 0.25000000000000 0.44349787390233 112.411 > 37 39 Cd 0.16812131684925 0.58333333333333 0.44349787390233 112.411 > 37 40 Cd 0.66812131684925 0.58333333333333 0.44349787390233 112.411 > 37 41 Cd 0.16812131684925 0.91666666666667 0.44349787390233 112.411 > 37 42 Cd 0.66812131684925 0.91666666666667 0.44349787390233 112.411 > 37 43 Cd 0.33187868315075 0.08333333333333 0.55650212609767 112.411 > 43 44 Cd 0.83187868315075 0.08333333333333 0.55650212609767 112.411 > 43 45 Cd 0.33187868315075 0.41666666666667 0.55650212609767 112.411 > 43 46 Cd 0.83187868315075 0.41666666666667 0.55650212609767 112.411 > 43 47 Cd 0.33187868315075 0.75000000000000 0.55650212609767 112.411 > 43 48 Cd 0.83187868315075 0.75000000000000 0.55650212609767 112.411 > 43 49 Br 0.35817766596403 0.25000000000000 0.20996241528736 79.904 > 49 50 Br 0.85817766596403 0.25000000000000 0.20996241528736 79.904 > 49 51 Br 0.35817766596403 0.58333333333333 0.20996241528736 79.904 > 49 52 Br 0.85817766596403 0.58333333333333 0.20996241528736 79.904 > 49 53 Br 0.35817766596403 0.91666666666667 0.20996241528736 79.904 > 49 54 Br 0.85817766596403 0.91666666666667 0.20996241528736 79.904 > 49 55 Br 0.14182233403597 0.08333333333333 0.79003758471264 79.904 > 55 56 Br 0.64182233403597 0.08333333333333 0.79003758471264 79.904 > 55 57 Br 0.14182233403597 0.41666666666667 0.79003758471264 79.904 > 55 58 Br 0.64182233403597 0.41666666666667 0.79003758471264 79.904 > 55 59 Br 0.14182233403597 0.75000000000000 0.79003758471264 79.904 > 55 60 Br 0.64182233403597 0.75000000000000 0.79003758471264 79.904 > 55 61 Br 0.10817766596403 0.25000000000000 0.29003758471264 79.904 > 61 62 Br 0.60817766596403 0.25000000000000 0.29003758471264 79.904 > 61 63 Br 0.10817766596403 0.58333333333333 0.29003758471264 79.904 > 61 64 Br 0.60817766596403 0.58333333333333 0.29003758471264 79.904 > 61 65 Br 0.10817766596403 0.91666666666667 0.29003758471264 79.904 > 61 66 Br 0.60817766596403 0.91666666666667 0.29003758471264 79.904 > 61 67 Br 0.39182233403597 0.08333333333333 0.70996241528736 79.904 > 67 68 Br 0.89182233403597 0.08333333333333 0.70996241528736 79.904 > 67 69 Br 0.39182233403597 0.41666666666667 0.70996241528736 79.904 > 67 70 Br 0.89182233403597 0.41666666666667 0.70996241528736 79.904 > 67 71 Br 0.39182233403597 0.75000000000000 0.70996241528736 79.904 > 67 72 Br 0.89182233403597 0.75000000000000 0.70996241528736 79.904 > 67 73 Br 0.41607502118166 0.25000000000000 0.49645229564623 79.904 > 73 74 Br 0.91607502118166 0.25000000000000 0.49645229564623 79.904 > 73 75 Br 0.41607502118166 0.58333333333333 0.49645229564623 79.904 > 73 76 Br 0.91607502118166 0.58333333333333 0.49645229564623 79.904 > 73 77 Br 0.41607502118166 0.91666666666667 0.49645229564623 79.904 > 73 78 Br 0.91607502118166 0.91666666666667 0.49645229564623 79.904 > 73 79 Br 0.08392497881834 0.08333333333333 0.50354770435377 79.904 > 79 80 Br 0.58392497881834 0.08333333333333 0.50354770435377 79.904 > 79 81 Br 0.08392497881834 0.41666666666667 0.50354770435377 79.904 > 79 82 Br 0.58392497881834 0.41666666666667 0.50354770435377 79.904 > 79 83 Br 0.08392497881834 0.75000000000000 0.50354770435377 79.904 > 79 84 Br 0.58392497881834 0.75000000000000 0.50354770435377 79.904 > 79 85 Br 0.16607502118166 0.25000000000000 0.00354770435377 79.904 > 85 86 Br 0.66607502118166 0.25000000000000 0.00354770435377 79.904 > 85 87 Br 0.16607502118166 0.58333333333333 0.00354770435377 79.904 > 85 88 Br 0.66607502118166 0.58333333333333 0.00354770435377 79.904 > 85 89 Br 0.16607502118166 0.91666666666667 0.00354770435377 79.904 > 85 90 Br 0.66607502118166 0.91666666666667 0.00354770435377 79.904 > 85 91 Br 0.33392497881834 0.08333333333333 0.99645229564623 79.904 > 91 92 Br 0.83392497881834 0.08333333333333 0.99645229564623 79.904 > 91 93 Br 0.33392497881834 0.41666666666667 0.99645229564623 79.904 > 91 94 Br 0.83392497881834 0.41666666666667 0.99645229564623 79.904 > 91 95 Br 0.33392497881834 0.75000000000000 0.99645229564623 79.904 > 91 96 Br 0.83392497881834 0.75000000000000 0.99645229564623 79.904 > 91 97 Br 0.48637619312883 0.25000000000000 0.89860091693546 79.904 > 97 98 Br 0.98637619312883 0.25000000000000 0.89860091693546 79.904 > 97 99 Br 0.48637619312883 0.58333333333333 0.89860091693546 79.904 > 97 100 Br 0.98637619312883 0.58333333333333 0.89860091693546 79.904 > 97 101 Br 0.48637619312883 0.91666666666667 0.89860091693546 79.904 > 97 102 Br 0.98637619312883 0.91666666666667 0.89860091693546 79.904 > 97 103 Br 0.01362380687117 0.08333333333333 0.10139908306454 79.904 > 103 104 Br 0.51362380687117 0.08333333333333 0.10139908306454 79.904 > 103 105 Br 0.01362380687117 0.41666666666667 0.10139908306454 79.904 > 103 106 Br 0.51362380687117 0.41666666666667 0.10139908306454 79.904 > 103 107 Br 0.01362380687117 0.75000000000000 0.10139908306454 79.904 > 103 108 Br 0.51362380687117 0.75000000000000 0.10139908306454 79.904 > 103 109 Br 0.23637619312883 0.25000000000000 0.60139908306454 79.904 > 109 110 Br 0.73637619312883 0.25000000000000 0.60139908306454 79.904 > 109 111 Br 0.23637619312883 0.58333333333333 0.60139908306454 79.904 > 109 112 Br 0.73637619312883 0.58333333333333 0.60139908306454 79.904 > 109 113 Br 0.23637619312883 0.91666666666667 0.60139908306454 79.904 > 109 114 Br 0.73637619312883 0.91666666666667 0.60139908306454 79.904 > 109 115 Br 0.26362380687117 0.08333333333333 0.39860091693546 79.904 > 115 116 Br 0.76362380687117 0.08333333333333 0.39860091693546 79.904 > 115 117 Br 0.26362380687117 0.41666666666667 0.39860091693546 79.904 > 115 118 Br 0.76362380687117 0.41666666666667 0.39860091693546 79.904 > 115 119 Br 0.26362380687117 0.75000000000000 0.39860091693546 79.904 > 115 120 Br 0.76362380687117 0.75000000000000 0.39860091693546 79.904 > 115 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 3.7070737 0.0000000 0.0000000 0.0000000 3.8954145 0.0000000 0.0000000 0.0000000 3.6419911 -------------------------- Born effective charges -------------------------- 1 Rb 1.3882186 0.0000000 0.0615717 0.0000000 1.1190719 0.0000000 -0.1302757 0.0000000 1.4215309 2 Rb 1.3882186 0.0000000 0.0615717 0.0000000 1.1190719 0.0000000 -0.1302757 0.0000000 1.4215309 3 Rb 1.3882186 0.0000000 -0.0615717 0.0000000 1.1190719 0.0000000 0.1302757 0.0000000 1.4215309 4 Rb 1.3882186 0.0000000 -0.0615717 0.0000000 1.1190719 0.0000000 0.1302757 0.0000000 1.4215309 5 Cd 2.1900684 0.0000000 -0.2376513 0.0000000 2.8582413 0.0000000 -0.2776940 0.0000000 2.1126745 6 Cd 2.1900684 0.0000000 -0.2376513 0.0000000 2.8582413 0.0000000 -0.2776940 0.0000000 2.1126745 7 Cd 2.1900684 0.0000000 0.2376513 0.0000000 2.8582413 0.0000000 0.2776940 0.0000000 2.1126745 8 Cd 2.1900684 0.0000000 0.2376513 0.0000000 2.8582413 0.0000000 0.2776940 0.0000000 2.1126745 9 Br -1.1355431 0.0000000 0.1558283 0.0000000 -0.9354922 0.0000000 0.1888701 0.0000000 -1.3974632 10 Br -1.1355431 0.0000000 0.1558283 0.0000000 -0.9354922 0.0000000 0.1888701 0.0000000 -1.3974632 11 Br -1.1355431 0.0000000 -0.1558283 0.0000000 -0.9354922 0.0000000 -0.1888701 0.0000000 -1.3974632 12 Br -1.1355431 0.0000000 -0.1558283 0.0000000 -0.9354922 0.0000000 -0.1888701 0.0000000 -1.3974632 13 Br -1.1858461 0.0000000 0.2729856 0.0000000 -1.6678080 0.0000000 0.2157161 0.0000000 -1.0011234 14 Br -1.1858461 0.0000000 0.2729856 0.0000000 -1.6678080 0.0000000 0.2157161 0.0000000 -1.0011234 15 Br -1.1858461 0.0000000 -0.2729856 0.0000000 -1.6678080 0.0000000 -0.2157161 0.0000000 -1.0011234 16 Br -1.1858461 0.0000000 -0.2729856 0.0000000 -1.6678080 0.0000000 -0.2157161 0.0000000 -1.0011234 17 Br -1.2568978 0.0000000 0.1652035 0.0000000 -1.3740130 0.0000000 0.1435434 0.0000000 -1.1356188 18 Br -1.2568978 0.0000000 0.1652035 0.0000000 -1.3740130 0.0000000 0.1435434 0.0000000 -1.1356188 19 Br -1.2568978 0.0000000 -0.1652035 0.0000000 -1.3740130 0.0000000 -0.1435434 0.0000000 -1.1356188 20 Br -1.2568978 0.0000000 -0.1652035 0.0000000 -1.3740130 0.0000000 -0.1435434 0.0000000 -1.1356188 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: -0.00000000 (yxy) -0.00000000 (yxy) -0.00000000 (yyx) Max drift of fc2: 0.00000000 (zz) 0.00000000 (zz) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 5 12 3 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.49, Number of G-points: 275, Lambda: 0.10 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: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.707 ( 0.000 0.000 0.000) 0.000 0.720 ( 0.000 0.000 0.000) 0.000 0.927 ( 0.000 0.000 0.000) 0.000 1.033 ( 0.000 0.000 0.000) 0.000 1.115 ( 0.000 0.000 0.000) 0.000 1.119 ( 0.000 0.000 0.000) 0.000 1.190 ( 0.000 0.000 0.000) 0.000 1.248 ( 0.000 0.000 0.000) 0.000 1.320 ( 0.000 0.000 0.000) 0.000 1.329 ( 0.000 0.000 0.000) 0.000 1.353 ( 0.000 0.000 0.000) 0.000 1.505 ( 0.000 0.000 0.000) 0.000 1.601 ( 0.000 0.000 0.000) 0.000 1.782 ( 0.000 0.000 0.000) 0.000 1.824 ( 0.000 0.000 0.000) 0.000 1.825 ( 0.000 0.000 0.000) 0.000 1.826 ( 0.000 0.000 0.000) 0.000 1.859 ( 0.000 0.000 0.000) 0.000 2.019 ( 0.000 0.000 0.000) 0.000 2.030 ( 0.000 0.000 0.000) 0.000 2.047 ( 0.000 0.000 0.000) 0.000 2.076 ( 0.000 0.000 0.000) 0.000 2.182 ( 0.000 0.000 0.000) 0.000 2.231 ( 0.000 0.000 0.000) 0.000 2.257 ( 0.000 0.000 0.000) 0.000 2.311 ( 0.000 0.000 0.000) 0.000 2.314 ( 0.000 0.000 0.000) 0.000 2.339 ( 0.000 0.000 0.000) 0.000 2.451 ( 0.000 0.000 0.000) 0.000 2.510 ( 0.000 0.000 0.000) 0.000 2.511 ( 0.000 0.000 0.000) 0.000 2.539 ( 0.000 0.000 0.000) 0.000 2.560 ( 0.000 0.000 0.000) 0.000 2.744 ( 0.000 0.000 0.000) 0.000 2.915 ( 0.000 0.000 0.000) 0.000 2.926 ( 0.000 0.000 0.000) 0.000 2.958 ( 0.000 0.000 0.000) 0.000 3.038 ( 0.000 0.000 0.000) 0.000 3.115 ( 0.000 0.000 0.000) 0.000 3.174 ( 0.000 0.000 0.000) 0.000 3.181 ( 0.000 0.000 0.000) 0.000 3.182 ( 0.000 0.000 0.000) 0.000 3.310 ( 0.000 0.000 0.000) 0.000 3.577 ( 0.000 0.000 0.000) 0.000 3.591 ( 0.000 0.000 0.000) 0.000 3.748 ( 0.000 0.000 0.000) 0.000 3.884 ( 0.000 0.000 0.000) 0.000 3.978 ( 0.000 0.000 0.000) 0.000 4.031 ( 0.000 0.000 0.000) 0.000 4.130 ( 0.000 0.000 0.000) 0.000 4.175 ( 0.000 0.000 0.000) 0.000 4.177 ( 0.000 0.000 0.000) 0.000 4.201 ( 0.000 0.000 0.000) 0.000 4.785 ( 0.000 0.000 0.000) 0.000 5.011 ( 0.000 0.000 0.000) 0.000 5.259 ( 0.000 0.000 0.000) 0.000 5.264 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/42) ======================= q-point: ( 0.20 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.275 ( 12.046 0.000 0.000) 12.046 0.356 ( 16.355 0.000 0.000) 16.355 0.477 ( 20.351 0.000 0.000) 20.351 0.717 ( 0.671 0.000 0.000) 0.671 0.768 ( 4.084 0.000 0.000) 4.084 0.831 ( -5.811 0.000 0.000) 5.811 0.970 ( -6.885 0.000 0.000) 6.885 1.095 ( 5.536 0.000 0.000) 5.536 1.141 ( -3.215 0.000 0.000) 3.215 1.218 ( -2.951 0.000 0.000) 2.951 1.256 ( -5.915 0.000 0.000) 5.915 1.295 ( 5.985 0.000 0.000) 5.985 1.374 ( 2.172 0.000 0.000) 2.172 1.411 ( 0.057 0.000 0.000) 0.057 1.533 ( 1.757 0.000 0.000) 1.757 1.640 ( -10.726 0.000 0.000) 10.726 1.657 ( 4.642 0.000 0.000) 4.642 1.688 ( -9.522 0.000 0.000) 9.522 1.710 ( -7.359 0.000 0.000) 7.359 1.845 ( 2.414 0.000 0.000) 2.414 1.934 ( 4.766 0.000 0.000) 4.766 2.053 ( 1.188 0.000 0.000) 1.188 2.094 ( 1.771 0.000 0.000) 1.771 2.124 ( 6.970 0.000 0.000) 6.970 2.130 ( 4.647 0.000 0.000) 4.647 2.165 ( -1.425 0.000 0.000) 1.425 2.229 ( 0.719 0.000 0.000) 0.719 2.242 ( -6.419 0.000 0.000) 6.419 2.289 ( -1.507 0.000 0.000) 1.507 2.301 ( -0.716 0.000 0.000) 0.716 2.331 ( -0.115 0.000 0.000) 0.115 2.458 ( 0.697 0.000 0.000) 0.697 2.469 ( -1.997 0.000 0.000) 1.997 2.481 ( -2.596 0.000 0.000) 2.596 2.511 ( -5.783 0.000 0.000) 5.783 2.537 ( -2.200 0.000 0.000) 2.200 2.775 ( 1.909 0.000 0.000) 1.909 2.930 ( 1.925 0.000 0.000) 1.925 2.943 ( -1.077 0.000 0.000) 1.077 3.048 ( 2.513 0.000 0.000) 2.513 3.169 ( 3.292 0.000 0.000) 3.292 3.225 ( 4.319 0.000 0.000) 4.319 3.234 ( 4.415 0.000 0.000) 4.415 3.239 ( -0.203 0.000 0.000) 0.203 3.253 ( 3.794 0.000 0.000) 3.794 3.279 ( -1.125 0.000 0.000) 1.125 3.552 ( -2.337 0.000 0.000) 2.337 3.565 ( -2.386 0.000 0.000) 2.386 3.787 ( -4.801 0.000 0.000) 4.801 3.949 ( -2.772 0.000 0.000) 2.772 4.069 ( -0.404 0.000 0.000) 0.404 4.127 ( 1.915 0.000 0.000) 1.915 4.137 ( -3.062 0.000 0.000) 3.062 4.165 ( 0.818 0.000 0.000) 0.818 4.280 ( 7.347 0.000 0.000) 7.347 4.546 ( -0.411 0.000 0.000) 0.411 4.804 ( 1.766 0.000 0.000) 1.766 4.986 ( -2.203 0.000 0.000) 2.203 5.251 ( -0.546 0.000 0.000) 0.546 5.300 ( -1.912 0.000 0.000) 1.912 ======================= Grid point 2 (3/42) ======================= q-point: ( 0.40 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( 9.602 0.000 0.000) 9.602 0.669 ( -4.388 0.000 0.000) 4.388 0.682 ( 13.629 0.000 0.000) 13.629 0.726 ( 0.303 0.000 0.000) 0.303 0.757 ( -2.989 0.000 0.000) 2.989 0.848 ( 0.639 0.000 0.000) 0.639 0.985 ( 11.566 0.000 0.000) 11.566 1.101 ( -0.482 0.000 0.000) 0.482 1.104 ( -5.684 0.000 0.000) 5.684 1.123 ( -4.649 0.000 0.000) 4.649 1.256 ( -2.771 0.000 0.000) 2.771 1.261 ( 9.025 0.000 0.000) 9.025 1.384 ( -12.496 0.000 0.000) 12.496 1.447 ( 4.582 0.000 0.000) 4.582 1.472 ( -10.377 0.000 0.000) 10.377 1.547 ( 6.002 0.000 0.000) 6.002 1.563 ( -6.260 0.000 0.000) 6.260 1.571 ( 1.676 0.000 0.000) 1.676 1.773 ( 6.558 0.000 0.000) 6.558 1.906 ( 0.677 0.000 0.000) 0.677 1.995 ( 0.428 0.000 0.000) 0.428 2.032 ( -8.663 0.000 0.000) 8.663 2.126 ( 5.186 0.000 0.000) 5.186 2.138 ( -0.637 0.000 0.000) 0.637 2.145 ( -1.052 0.000 0.000) 1.052 2.157 ( 2.440 0.000 0.000) 2.440 2.251 ( 3.608 0.000 0.000) 3.608 2.286 ( -0.803 0.000 0.000) 0.803 2.288 ( 1.232 0.000 0.000) 1.232 2.298 ( 4.599 0.000 0.000) 4.599 2.354 ( -5.743 0.000 0.000) 5.743 2.370 ( 4.179 0.000 0.000) 4.179 2.397 ( -2.831 0.000 0.000) 2.831 2.404 ( -4.558 0.000 0.000) 4.558 2.446 ( -4.347 0.000 0.000) 4.347 2.468 ( -4.194 0.000 0.000) 4.194 2.836 ( 3.716 0.000 0.000) 3.716 2.905 ( -2.546 0.000 0.000) 2.546 3.017 ( 5.261 0.000 0.000) 5.261 3.098 ( 0.656 0.000 0.000) 0.656 3.148 ( -1.801 0.000 0.000) 1.801 3.195 ( -3.699 0.000 0.000) 3.699 3.315 ( 4.379 0.000 0.000) 4.379 3.329 ( 4.505 0.000 0.000) 4.505 3.337 ( 4.185 0.000 0.000) 4.185 3.354 ( 1.503 0.000 0.000) 1.503 3.487 ( -3.018 0.000 0.000) 3.018 3.497 ( -3.483 0.000 0.000) 3.483 3.757 ( 2.552 0.000 0.000) 2.552 3.859 ( -5.448 0.000 0.000) 5.448 4.052 ( -0.271 0.000 0.000) 0.271 4.072 ( -2.285 0.000 0.000) 2.285 4.167 ( 1.340 0.000 0.000) 1.340 4.179 ( 0.195 0.000 0.000) 0.195 4.428 ( 5.858 0.000 0.000) 5.858 4.517 ( -2.595 0.000 0.000) 2.595 4.856 ( 2.987 0.000 0.000) 2.987 4.925 ( -3.300 0.000 0.000) 3.300 5.245 ( 0.105 0.000 0.000) 0.105 5.261 ( -1.436 0.000 0.000) 1.436 ======================= Grid point 5 (4/42) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.289 ( 0.000 14.740 0.000) 14.740 0.319 ( 0.000 16.269 0.000) 16.269 0.531 ( 0.000 25.919 0.000) 25.919 0.763 ( 0.000 5.517 0.000) 5.517 0.814 ( 0.000 7.975 0.000) 7.975 0.949 ( 0.000 -4.337 0.000) 4.337 0.965 ( 0.000 3.827 0.000) 3.827 1.144 ( 0.000 2.766 0.000) 2.766 1.195 ( 0.000 1.080 0.000) 1.080 1.252 ( 0.000 9.006 0.000) 9.006 1.311 ( 0.000 4.698 0.000) 4.698 1.332 ( 0.000 2.159 0.000) 2.159 1.417 ( 0.000 7.649 0.000) 7.649 1.453 ( 0.000 7.229 0.000) 7.229 1.513 ( 0.000 2.040 0.000) 2.040 1.632 ( 0.000 -7.709 0.000) 7.709 1.650 ( 0.000 5.558 0.000) 5.558 1.803 ( 0.000 -1.893 0.000) 1.893 1.865 ( 0.000 3.087 0.000) 3.087 1.876 ( 0.000 1.749 0.000) 1.749 1.956 ( 0.000 5.206 0.000) 5.206 1.962 ( 0.000 -4.846 0.000) 4.846 1.997 ( 0.000 -2.495 0.000) 2.495 2.047 ( 0.000 1.990 0.000) 1.990 2.055 ( 0.000 -0.198 0.000) 0.198 2.273 ( 0.000 -3.329 0.000) 3.329 2.302 ( 0.000 -0.196 0.000) 0.196 2.306 ( 0.000 -0.898 0.000) 0.898 2.334 ( 0.000 8.500 0.000) 8.500 2.342 ( 0.000 3.842 0.000) 3.842 2.387 ( 0.000 9.317 0.000) 9.317 2.477 ( 0.000 3.621 0.000) 3.621 2.501 ( 0.000 1.419 0.000) 1.419 2.559 ( 0.000 3.923 0.000) 3.923 2.564 ( 0.000 0.493 0.000) 0.493 2.652 ( 0.000 -3.182 0.000) 3.182 2.718 ( 0.000 -2.213 0.000) 2.213 2.899 ( 0.000 -2.290 0.000) 2.290 2.929 ( 0.000 1.000 0.000) 1.000 2.948 ( 0.000 -0.886 0.000) 0.886 3.019 ( 0.000 -1.081 0.000) 1.081 3.034 ( 0.000 -6.872 0.000) 6.872 3.138 ( 0.000 -2.634 0.000) 2.634 3.145 ( 0.000 2.664 0.000) 2.664 3.557 ( 0.000 14.481 0.000) 14.481 3.662 ( 0.000 5.993 0.000) 5.993 3.665 ( 0.000 7.069 0.000) 7.069 3.700 ( 0.000 -4.383 0.000) 4.383 3.819 ( 0.000 -6.146 0.000) 6.146 3.948 ( 0.000 -3.355 0.000) 3.355 4.015 ( 0.000 -1.219 0.000) 1.219 4.127 ( 0.000 -0.226 0.000) 0.226 4.136 ( 0.000 -3.610 0.000) 3.610 4.139 ( 0.000 -3.137 0.000) 3.137 4.187 ( 0.000 -1.328 0.000) 1.328 4.535 ( 0.000 -0.165 0.000) 0.165 4.782 ( 0.000 -0.269 0.000) 0.269 5.001 ( 0.000 -0.909 0.000) 0.909 5.210 ( 0.000 -4.977 0.000) 4.977 5.239 ( 0.000 -1.942 0.000) 1.942 ======================= Grid point 6 (5/42) ======================= q-point: ( 0.20 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.315 ( 8.580 6.892 0.000) 11.005 0.389 ( 7.749 10.161 0.000) 12.778 0.756 ( 9.471 16.379 0.000) 18.920 0.759 ( -0.409 4.564 0.000) 4.582 0.863 ( 4.100 7.945 0.000) 8.941 0.875 ( -1.291 5.791 0.000) 5.933 0.962 ( -3.574 -0.280 0.000) 3.585 1.113 ( 3.459 2.079 0.000) 4.036 1.139 ( -3.902 0.539 0.000) 3.939 1.290 ( -1.211 6.693 0.000) 6.802 1.332 ( -8.518 4.647 0.000) 9.703 1.353 ( 0.704 4.009 0.000) 4.070 1.430 ( 5.489 1.961 0.000) 5.829 1.448 ( 3.108 7.580 0.000) 8.192 1.498 ( -4.145 -3.992 0.000) 5.755 1.564 ( -0.562 1.967 0.000) 2.045 1.654 ( 2.886 3.072 0.000) 4.215 1.748 ( -7.176 3.067 0.000) 7.804 1.817 ( -3.131 3.028 0.000) 4.356 1.883 ( -2.341 5.762 0.000) 6.220 1.943 ( 3.991 1.132 0.000) 4.149 2.036 ( 3.616 -0.475 0.000) 3.647 2.054 ( 3.768 -3.957 0.000) 5.464 2.086 ( 3.170 -0.603 0.000) 3.227 2.136 ( 6.802 0.381 0.000) 6.812 2.233 ( -1.810 -1.730 0.000) 2.503 2.284 ( -2.434 -0.376 0.000) 2.463 2.294 ( -2.342 3.945 0.000) 4.588 2.315 ( -2.102 5.406 0.000) 5.800 2.350 ( -0.768 6.917 0.000) 6.960 2.354 ( -1.633 4.803 0.000) 5.073 2.479 ( -2.094 2.412 0.000) 3.194 2.497 ( 0.483 2.973 0.000) 3.012 2.518 ( -1.058 4.843 0.000) 4.958 2.564 ( -1.329 1.429 0.000) 1.951 2.613 ( -3.436 2.694 0.000) 4.366 2.752 ( 2.537 -1.807 0.000) 3.115 2.920 ( 2.269 -1.055 0.000) 2.502 2.924 ( -0.666 -1.678 0.000) 1.805 2.967 ( 2.182 -4.556 0.000) 5.052 3.013 ( -0.487 -9.332 0.000) 9.344 3.025 ( 0.768 -2.749 0.000) 2.854 3.175 ( 1.083 0.544 0.000) 1.212 3.180 ( 2.168 -5.144 0.000) 5.582 3.555 ( -1.354 13.880 0.000) 13.946 3.573 ( -5.091 8.776 0.000) 10.146 3.656 ( -1.207 6.819 0.000) 6.925 3.661 ( 0.880 7.104 0.000) 7.158 3.754 ( -3.358 -1.956 0.000) 3.886 3.923 ( -2.463 -2.554 0.000) 3.548 4.056 ( 0.499 -1.284 0.000) 1.377 4.110 ( -2.142 -2.383 0.000) 3.204 4.112 ( 1.322 -1.392 0.000) 1.920 4.168 ( -0.491 0.137 0.000) 0.510 4.221 ( 5.506 -4.990 0.000) 7.431 4.467 ( -2.562 -5.138 0.000) 5.741 4.800 ( 1.647 -0.399 0.000) 1.695 4.974 ( -2.216 -1.164 0.000) 2.503 5.231 ( -0.633 -2.016 0.000) 2.113 5.238 ( 0.245 -5.047 0.000) 5.053 ======================= Grid point 7 (6/42) ======================= q-point: ( 0.40 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( 8.208 6.148 0.000) 10.256 0.596 ( 13.808 -2.813 0.000) 14.091 0.726 ( -5.222 5.173 0.000) 7.351 0.744 ( -1.112 2.471 0.000) 2.710 0.825 ( -3.038 4.096 0.000) 5.100 0.923 ( -4.025 5.602 0.000) 6.898 1.045 ( -2.196 -1.321 0.000) 2.562 1.049 ( 4.322 5.984 0.000) 7.382 1.186 ( -0.918 3.764 0.000) 3.874 1.219 ( 2.760 1.926 0.000) 3.365 1.254 ( -3.946 4.208 0.000) 5.768 1.347 ( 8.934 9.632 0.000) 13.138 1.359 ( -7.711 0.222 0.000) 7.714 1.515 ( 4.345 5.965 0.000) 7.379 1.572 ( -5.963 7.723 0.000) 9.757 1.593 ( 4.564 3.387 0.000) 5.684 1.614 ( -2.341 3.757 0.000) 4.426 1.635 ( -7.374 6.345 0.000) 9.728 1.781 ( 8.897 2.853 0.000) 9.344 1.928 ( 1.288 2.274 0.000) 2.614 1.993 ( 0.342 0.217 0.000) 0.405 2.036 ( -8.322 1.586 0.000) 8.472 2.113 ( 2.250 0.274 0.000) 2.267 2.116 ( 1.859 -2.088 0.000) 2.796 2.221 ( 0.956 -1.197 0.000) 1.532 2.222 ( 3.037 2.499 0.000) 3.933 2.257 ( -0.664 -3.102 0.000) 3.172 2.280 ( 2.231 2.821 0.000) 3.596 2.311 ( -2.432 5.101 0.000) 5.651 2.318 ( 3.935 3.589 0.000) 5.326 2.383 ( -1.990 5.898 0.000) 6.224 2.414 ( -3.825 3.796 0.000) 5.389 2.423 ( 1.311 7.095 0.000) 7.215 2.503 ( -3.234 6.234 0.000) 7.023 2.516 ( -1.926 4.409 0.000) 4.812 2.529 ( -3.953 4.994 0.000) 6.369 2.828 ( 3.922 -0.568 0.000) 3.963 2.894 ( -2.222 -1.028 0.000) 2.448 2.994 ( 4.038 -2.109 0.000) 4.556 3.016 ( 1.291 -9.289 0.000) 9.379 3.021 ( 0.758 -11.109 0.000) 11.135 3.048 ( 0.415 -5.539 0.000) 5.555 3.170 ( -0.167 -3.161 0.000) 3.165 3.194 ( -0.984 -7.867 0.000) 7.928 3.508 ( -1.306 9.875 0.000) 9.961 3.518 ( -1.480 8.906 0.000) 9.028 3.649 ( 1.026 8.794 0.000) 8.854 3.685 ( -1.492 9.647 0.000) 9.762 3.747 ( 4.255 1.013 0.000) 4.374 3.848 ( -4.416 -0.207 0.000) 4.421 4.047 ( -0.255 -0.457 0.000) 0.524 4.063 ( -1.768 -0.798 0.000) 1.940 4.150 ( 1.395 -1.686 0.000) 2.189 4.165 ( -0.175 -1.184 0.000) 1.197 4.339 ( 4.952 -7.996 0.000) 9.405 4.420 ( -2.652 -8.572 0.000) 8.973 4.849 ( 2.825 -0.698 0.000) 2.910 4.914 ( -3.151 -1.023 0.000) 3.313 5.220 ( -0.168 -2.330 0.000) 2.336 5.227 ( -0.710 -3.166 0.000) 3.245 ======================= Grid point 10 (7/42) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.586 ( 0.000 14.990 0.000) 14.990 0.645 ( 0.000 16.300 0.000) 16.300 0.910 ( 0.000 0.846 0.000) 0.846 0.913 ( 0.000 9.134 0.000) 9.134 0.972 ( 0.000 6.898 0.000) 6.898 1.000 ( 0.000 19.234 0.000) 19.234 1.077 ( 0.000 7.442 0.000) 7.442 1.248 ( 0.000 8.651 0.000) 8.651 1.258 ( 0.000 5.349 0.000) 5.349 1.329 ( 0.000 1.151 0.000) 1.151 1.412 ( 0.000 5.183 0.000) 5.183 1.448 ( 0.000 5.948 0.000) 5.948 1.480 ( 0.000 0.651 0.000) 0.651 1.498 ( 0.000 -5.942 0.000) 5.942 1.656 ( 0.000 13.103 0.000) 13.103 1.667 ( 0.000 8.615 0.000) 8.615 1.751 ( 0.000 -3.164 0.000) 3.164 1.807 ( 0.000 9.048 0.000) 9.048 1.834 ( 0.000 -3.713 0.000) 3.713 1.915 ( 0.000 1.658 0.000) 1.658 1.964 ( 0.000 3.163 0.000) 3.163 1.972 ( 0.000 -2.555 0.000) 2.555 2.002 ( 0.000 3.346 0.000) 3.346 2.074 ( 0.000 2.973 0.000) 2.973 2.135 ( 0.000 5.197 0.000) 5.197 2.180 ( 0.000 -5.471 0.000) 5.471 2.263 ( 0.000 -2.030 0.000) 2.030 2.296 ( 0.000 1.051 0.000) 1.051 2.461 ( 0.000 6.669 0.000) 6.669 2.512 ( 0.000 -2.141 0.000) 2.141 2.515 ( 0.000 8.337 0.000) 8.337 2.561 ( 0.000 3.908 0.000) 3.908 2.580 ( 0.000 -1.108 0.000) 1.108 2.597 ( 0.000 7.215 0.000) 7.215 2.602 ( 0.000 -1.126 0.000) 1.126 2.605 ( 0.000 5.086 0.000) 5.086 2.707 ( 0.000 2.762 0.000) 2.762 2.866 ( 0.000 -0.179 0.000) 0.179 2.893 ( 0.000 -4.584 0.000) 4.584 2.929 ( 0.000 -3.795 0.000) 3.795 2.937 ( 0.000 0.597 0.000) 0.597 3.057 ( 0.000 4.418 0.000) 4.418 3.126 ( 0.000 1.768 0.000) 1.768 3.203 ( 0.000 2.763 0.000) 2.763 3.555 ( 0.000 -9.188 0.000) 9.188 3.621 ( 0.000 -11.345 0.000) 11.345 3.711 ( 0.000 -1.777 0.000) 1.777 3.815 ( 0.000 8.007 0.000) 8.007 3.827 ( 0.000 -8.913 0.000) 8.913 3.839 ( 0.000 7.815 0.000) 7.815 4.036 ( 0.000 2.631 0.000) 2.631 4.065 ( 0.000 -2.929 0.000) 2.929 4.090 ( 0.000 1.345 0.000) 1.345 4.124 ( 0.000 -0.014 0.000) 0.014 4.155 ( 0.000 -1.660 0.000) 1.660 4.527 ( 0.000 -0.687 0.000) 0.687 4.776 ( 0.000 -0.335 0.000) 0.335 4.977 ( 0.000 -1.487 0.000) 1.487 5.095 ( 0.000 -5.877 0.000) 5.877 5.185 ( 0.000 -3.365 0.000) 3.365 ======================= Grid point 11 (8/42) ======================= q-point: ( 0.20 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.565 ( -2.770 15.358 0.000) 15.606 0.632 ( 4.014 13.468 0.000) 14.053 0.891 ( -1.907 8.232 0.000) 8.450 0.938 ( 1.184 3.872 0.000) 4.049 1.014 ( 3.508 6.041 0.000) 6.986 1.014 ( -4.902 7.147 0.000) 8.666 1.079 ( 2.436 9.162 0.000) 9.480 1.188 ( -6.153 4.316 0.000) 7.516 1.223 ( 2.913 8.946 0.000) 9.408 1.332 ( -9.134 -1.904 0.000) 9.330 1.402 ( 0.136 2.386 0.000) 2.390 1.446 ( 1.248 6.454 0.000) 6.574 1.485 ( -1.299 1.081 0.000) 1.690 1.490 ( 7.629 6.531 0.000) 10.042 1.667 ( -2.023 4.148 0.000) 4.615 1.668 ( 0.804 11.389 0.000) 11.418 1.776 ( 1.635 8.490 0.000) 8.646 1.806 ( 1.191 3.506 0.000) 3.703 1.851 ( -0.155 1.921 0.000) 1.928 1.903 ( 2.887 -4.602 0.000) 5.433 1.991 ( 2.564 3.877 0.000) 4.648 2.037 ( 4.162 0.127 0.000) 4.164 2.044 ( -0.732 2.285 0.000) 2.399 2.100 ( 2.673 1.357 0.000) 2.998 2.181 ( 5.622 5.389 0.000) 7.788 2.190 ( 0.659 -1.003 0.000) 1.200 2.255 ( -1.142 -1.362 0.000) 1.777 2.292 ( -0.749 -0.907 0.000) 1.177 2.442 ( -5.452 6.661 0.000) 8.608 2.483 ( -1.636 -3.292 0.000) 3.676 2.501 ( 3.252 6.434 0.000) 7.209 2.538 ( -0.800 8.654 0.000) 8.691 2.562 ( -2.898 1.171 0.000) 3.126 2.605 ( -0.335 4.718 0.000) 4.730 2.615 ( 1.651 -1.293 0.000) 2.097 2.619 ( 1.515 5.674 0.000) 5.873 2.737 ( 2.184 1.412 0.000) 2.601 2.881 ( 0.393 -1.656 0.000) 1.702 2.890 ( -0.772 -3.175 0.000) 3.267 2.918 ( 0.203 -1.020 0.000) 1.040 2.927 ( -1.619 -0.133 0.000) 1.624 3.007 ( -2.636 1.376 0.000) 2.974 3.105 ( -1.832 -1.388 0.000) 2.299 3.198 ( -1.639 1.733 0.000) 2.385 3.592 ( 3.036 -6.103 0.000) 6.816 3.596 ( -1.597 -7.562 0.000) 7.729 3.717 ( -4.531 -2.898 0.000) 5.379 3.756 ( 3.386 -2.828 0.000) 4.412 3.822 ( -1.304 7.819 0.000) 7.927 3.894 ( 2.028 2.707 0.000) 3.382 4.041 ( 0.110 0.303 0.000) 0.322 4.064 ( -0.232 -1.912 0.000) 1.926 4.103 ( 1.039 3.037 0.000) 3.210 4.142 ( 1.705 -2.021 0.000) 2.644 4.154 ( -0.121 -1.590 0.000) 1.594 4.409 ( -8.339 -0.680 0.000) 8.367 4.790 ( 1.355 -0.525 0.000) 1.453 4.943 ( -2.330 -1.813 0.000) 2.952 5.130 ( 1.688 -5.360 0.000) 5.619 5.175 ( -0.789 -3.423 0.000) 3.513 ======================= Grid point 12 (9/42) ======================= q-point: ( 0.40 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.631 ( 8.423 6.291 0.000) 10.513 0.737 ( 5.193 10.414 0.000) 11.636 0.827 ( -5.018 5.325 0.000) 7.317 0.877 ( -6.125 9.401 0.000) 11.220 0.934 ( -1.393 7.396 0.000) 7.526 0.987 ( -8.368 3.060 0.000) 8.909 1.107 ( 4.381 5.619 0.000) 7.125 1.156 ( 3.168 3.469 0.000) 4.698 1.248 ( 0.288 3.022 0.000) 3.036 1.266 ( 1.700 4.919 0.000) 5.205 1.347 ( -3.982 4.519 0.000) 6.023 1.376 ( -7.585 1.026 0.000) 7.654 1.553 ( 8.028 5.318 0.000) 9.630 1.648 ( -0.183 0.573 0.000) 0.602 1.661 ( 4.209 5.681 0.000) 7.070 1.682 ( 4.030 10.947 0.000) 11.666 1.744 ( -5.627 4.984 0.000) 7.517 1.805 ( -5.172 10.855 0.000) 12.024 1.917 ( 9.504 9.002 0.000) 13.091 1.979 ( 4.015 1.202 0.000) 4.191 2.018 ( 0.368 2.479 0.000) 2.506 2.064 ( 0.985 -1.011 0.000) 1.412 2.104 ( 0.354 -2.159 0.000) 2.187 2.116 ( -4.555 4.698 0.000) 6.543 2.193 ( -0.089 2.812 0.000) 2.814 2.211 ( -1.438 1.650 0.000) 2.189 2.264 ( 1.900 2.132 0.000) 2.856 2.280 ( 0.247 -0.083 0.000) 0.261 2.395 ( 1.938 2.104 0.000) 2.861 2.447 ( -2.447 -2.455 0.000) 3.466 2.499 ( -0.216 3.270 0.000) 3.277 2.541 ( -0.123 11.482 0.000) 11.482 2.572 ( -0.987 3.430 0.000) 3.569 2.593 ( 2.720 7.864 0.000) 8.321 2.625 ( -0.760 6.964 0.000) 7.006 2.644 ( 0.268 3.740 0.000) 3.749 2.786 ( 2.339 -4.398 0.000) 4.981 2.841 ( -3.008 -4.063 0.000) 5.055 2.874 ( 0.128 -0.819 0.000) 0.829 2.891 ( -1.223 -1.466 0.000) 1.909 2.956 ( 1.904 -1.937 0.000) 2.715 2.976 ( -0.782 -2.049 0.000) 2.193 3.074 ( 0.051 -3.583 0.000) 3.583 3.129 ( -4.054 -0.737 0.000) 4.120 3.576 ( 0.044 -2.888 0.000) 2.888 3.604 ( -2.291 -1.213 0.000) 2.592 3.703 ( 3.355 -4.658 0.000) 5.740 3.770 ( -2.398 -1.813 0.000) 3.006 3.848 ( 3.575 5.444 0.000) 6.513 3.903 ( -1.175 5.446 0.000) 5.572 4.040 ( 0.093 0.100 0.000) 0.137 4.051 ( -0.822 -0.005 0.000) 0.822 4.127 ( 1.092 1.049 0.000) 1.514 4.146 ( -0.680 -0.739 0.000) 1.004 4.190 ( 2.594 -4.376 0.000) 5.087 4.262 ( -4.823 -4.543 0.000) 6.626 4.831 ( 2.411 -0.980 0.000) 2.602 4.888 ( -2.773 -1.518 0.000) 3.162 5.149 ( 0.403 -4.289 0.000) 4.308 5.159 ( -0.631 -3.665 0.000) 3.719 ======================= Grid point 15 (10/42) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.881 ( 0.000 14.520 0.000) 14.520 0.952 ( 0.000 13.013 0.000) 13.013 0.987 ( 0.000 7.837 0.000) 7.837 1.092 ( 0.000 5.687 0.000) 5.687 1.108 ( 0.000 9.905 0.000) 9.905 1.220 ( 0.000 7.660 0.000) 7.660 1.268 ( 0.000 8.705 0.000) 8.705 1.348 ( 0.000 1.043 0.000) 1.043 1.367 ( 0.000 0.491 0.000) 0.491 1.404 ( 0.000 0.741 0.000) 0.741 1.429 ( 0.000 4.238 0.000) 4.238 1.488 ( 0.000 -0.023 0.000) 0.023 1.555 ( 0.000 5.153 0.000) 5.153 1.602 ( 0.000 16.393 0.000) 16.393 1.658 ( 0.000 -5.559 0.000) 5.559 1.689 ( 0.000 -2.714 0.000) 2.714 1.846 ( 0.000 4.687 0.000) 4.687 1.875 ( 0.000 2.962 0.000) 2.962 1.914 ( 0.000 -2.824 0.000) 2.824 1.957 ( 0.000 2.990 0.000) 2.990 2.005 ( 0.000 1.142 0.000) 1.142 2.015 ( 0.000 -5.366 0.000) 5.366 2.034 ( 0.000 13.944 0.000) 13.944 2.137 ( 0.000 2.160 0.000) 2.160 2.155 ( 0.000 5.691 0.000) 5.691 2.226 ( 0.000 4.011 0.000) 4.011 2.246 ( 0.000 0.290 0.000) 0.290 2.364 ( 0.000 4.034 0.000) 4.034 2.469 ( 0.000 -0.138 0.000) 0.138 2.494 ( 0.000 -3.761 0.000) 3.761 2.564 ( 0.000 0.120 0.000) 0.120 2.606 ( 0.000 6.528 0.000) 6.528 2.608 ( 0.000 0.277 0.000) 0.277 2.616 ( 0.000 -1.855 0.000) 1.855 2.712 ( 0.000 4.708 0.000) 4.708 2.723 ( 0.000 5.381 0.000) 5.381 2.775 ( 0.000 -6.772 0.000) 6.772 2.792 ( 0.000 4.911 0.000) 4.911 2.880 ( 0.000 1.238 0.000) 1.238 2.935 ( 0.000 4.398 0.000) 4.398 2.988 ( 0.000 3.289 0.000) 3.289 3.132 ( 0.000 1.057 0.000) 1.057 3.175 ( 0.000 0.286 0.000) 0.286 3.245 ( 0.000 1.386 0.000) 1.386 3.362 ( 0.000 -8.326 0.000) 8.326 3.384 ( 0.000 -9.631 0.000) 9.631 3.577 ( 0.000 -8.457 0.000) 8.457 3.621 ( 0.000 -10.531 0.000) 10.531 3.967 ( 0.000 7.084 0.000) 7.084 3.988 ( 0.000 6.909 0.000) 6.909 4.014 ( 0.000 -1.792 0.000) 1.792 4.021 ( 0.000 -1.568 0.000) 1.568 4.128 ( 0.000 0.280 0.000) 0.280 4.128 ( 0.000 -0.994 0.000) 0.994 4.227 ( 0.000 7.268 0.000) 7.268 4.506 ( 0.000 -1.469 0.000) 1.469 4.771 ( 0.000 -0.047 0.000) 0.047 4.945 ( 0.000 -1.645 0.000) 1.645 4.992 ( 0.000 -4.272 0.000) 4.272 5.109 ( 0.000 -4.190 0.000) 4.190 ======================= Grid point 16 (11/42) ======================= q-point: ( 0.20 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.873 ( -5.303 14.936 0.000) 15.849 0.905 ( 2.077 13.532 0.000) 13.690 1.031 ( 4.128 6.252 0.000) 7.492 1.054 ( -4.003 6.900 0.000) 7.977 1.122 ( 1.458 6.201 0.000) 6.370 1.184 ( -4.260 8.413 0.000) 9.430 1.228 ( -2.940 7.290 0.000) 7.861 1.243 ( -7.503 0.975 0.000) 7.566 1.350 ( 0.969 3.338 0.000) 3.475 1.366 ( -1.234 4.721 0.000) 4.880 1.444 ( 0.202 2.521 0.000) 2.529 1.511 ( -0.776 1.703 0.000) 1.871 1.547 ( 0.592 4.274 0.000) 4.314 1.656 ( -2.039 -3.009 0.000) 3.635 1.713 ( 5.409 10.689 0.000) 11.980 1.773 ( 4.803 -5.536 0.000) 7.329 1.812 ( 0.010 5.590 0.000) 5.590 1.840 ( 0.932 -1.686 0.000) 1.926 1.933 ( 0.921 4.449 0.000) 4.543 1.948 ( 1.136 4.035 0.000) 4.192 2.056 ( 4.852 -1.603 0.000) 5.110 2.062 ( 2.782 0.790 0.000) 2.892 2.104 ( 3.323 7.924 0.000) 8.593 2.135 ( 0.228 2.397 0.000) 2.407 2.203 ( 4.560 4.738 0.000) 6.576 2.246 ( 0.298 0.166 0.000) 0.341 2.300 ( 4.881 5.462 0.000) 7.326 2.309 ( -3.234 1.499 0.000) 3.564 2.430 ( -2.913 -0.600 0.000) 2.974 2.531 ( -2.935 -0.766 0.000) 3.034 2.559 ( 4.006 -2.854 0.000) 4.919 2.561 ( -4.118 3.501 0.000) 5.405 2.624 ( 1.605 6.246 0.000) 6.448 2.636 ( 1.832 0.359 0.000) 1.867 2.703 ( -1.865 3.907 0.000) 4.329 2.730 ( 1.113 4.749 0.000) 4.877 2.789 ( -0.435 2.793 0.000) 2.826 2.794 ( 1.819 -5.681 0.000) 5.965 2.875 ( -1.200 -0.097 0.000) 1.204 2.922 ( -0.398 1.255 0.000) 1.316 2.981 ( -0.765 3.254 0.000) 3.342 3.037 ( -6.511 1.740 0.000) 6.739 3.151 ( -1.926 5.358 0.000) 5.693 3.235 ( -2.735 1.745 0.000) 3.244 3.398 ( 1.591 -12.356 0.000) 12.458 3.400 ( 3.530 -11.710 0.000) 12.230 3.590 ( -2.200 -6.627 0.000) 6.983 3.596 ( 1.019 -7.517 0.000) 7.586 3.977 ( -0.553 6.430 0.000) 6.453 3.996 ( 1.388 4.776 0.000) 4.973 4.025 ( 0.935 -0.853 0.000) 1.266 4.040 ( 2.051 0.124 0.000) 2.055 4.122 ( -0.514 -0.048 0.000) 0.516 4.122 ( -0.497 -1.180 0.000) 1.280 4.234 ( 0.484 6.713 0.000) 6.730 4.412 ( -7.413 0.297 0.000) 7.419 4.782 ( 1.034 -0.206 0.000) 1.054 4.906 ( -2.209 -1.791 0.000) 2.844 5.035 ( 2.117 -4.125 0.000) 4.637 5.099 ( -0.816 -4.136 0.000) 4.216 ======================= Grid point 17 (12/42) ======================= q-point: ( 0.40 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.814 ( 0.879 11.196 0.000) 11.231 0.905 ( -5.886 5.744 0.000) 8.224 0.984 ( 2.497 11.104 0.000) 11.381 1.072 ( -4.624 9.722 0.000) 10.766 1.113 ( -1.002 8.665 0.000) 8.723 1.118 ( 0.274 10.427 0.000) 10.431 1.206 ( 3.454 2.516 0.000) 4.273 1.210 ( 3.167 4.892 0.000) 5.828 1.322 ( -3.166 3.684 0.000) 4.857 1.358 ( -2.206 2.897 0.000) 3.641 1.414 ( -3.898 3.898 0.000) 5.513 1.428 ( -1.485 3.734 0.000) 4.018 1.608 ( 4.290 1.859 0.000) 4.675 1.645 ( 0.529 -0.584 0.000) 0.788 1.714 ( -0.841 -0.072 0.000) 0.844 1.767 ( -4.540 -2.412 0.000) 5.141 1.899 ( 3.351 -1.542 0.000) 3.689 1.907 ( 3.297 6.317 0.000) 7.126 2.006 ( 4.247 3.536 0.000) 5.526 2.006 ( 3.178 3.507 0.000) 4.733 2.113 ( 2.716 4.702 0.000) 5.430 2.119 ( 1.091 1.784 0.000) 2.092 2.134 ( -0.540 3.450 0.000) 3.492 2.199 ( -3.907 4.730 0.000) 6.135 2.223 ( 5.956 -1.773 0.000) 6.214 2.285 ( 1.397 4.447 0.000) 4.661 2.307 ( 3.643 3.161 0.000) 4.823 2.367 ( -1.991 -1.597 0.000) 2.552 2.368 ( -0.811 4.384 0.000) 4.458 2.426 ( -5.987 5.683 0.000) 8.255 2.529 ( 2.697 -0.293 0.000) 2.713 2.601 ( -2.068 -0.838 0.000) 2.231 2.656 ( 1.235 1.996 0.000) 2.347 2.668 ( 0.552 1.190 0.000) 1.312 2.681 ( 2.296 0.037 0.000) 2.296 2.746 ( -1.699 3.429 0.000) 3.827 2.782 ( 0.191 1.829 0.000) 1.839 2.806 ( -1.333 -1.202 0.000) 1.795 2.847 ( 1.209 -2.975 0.000) 3.211 2.912 ( -4.111 3.476 0.000) 5.384 2.936 ( 1.203 0.748 0.000) 1.417 2.961 ( -1.186 0.812 0.000) 1.437 3.119 ( -0.441 7.792 0.000) 7.804 3.153 ( -3.653 3.332 0.000) 4.945 3.447 ( 2.598 -13.109 0.000) 13.364 3.471 ( 1.717 -15.784 0.000) 15.877 3.556 ( -0.077 -1.864 0.000) 1.865 3.591 ( -1.684 -6.292 0.000) 6.513 3.982 ( 1.077 5.149 0.000) 5.261 4.004 ( -0.493 3.118 0.000) 3.157 4.054 ( 1.868 1.177 0.000) 2.208 4.082 ( 0.839 3.083 0.000) 3.195 4.106 ( -1.027 -2.011 0.000) 2.258 4.108 ( -0.637 -1.133 0.000) 1.300 4.240 ( 0.100 5.220 0.000) 5.221 4.270 ( -4.154 2.858 0.000) 5.042 4.814 ( 1.899 -0.638 0.000) 2.004 4.859 ( -2.223 -1.259 0.000) 2.555 5.065 ( 0.858 -4.071 0.000) 4.161 5.081 ( -0.791 -4.050 0.000) 4.127 ======================= Grid point 20 (13/42) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.132 ( 0.000 9.028 0.000) 9.028 1.154 ( 0.000 12.444 0.000) 12.444 1.207 ( 0.000 5.798 0.000) 5.798 1.213 ( 0.000 9.361 0.000) 9.361 1.287 ( 0.000 -4.097 0.000) 4.097 1.291 ( 0.000 8.338 0.000) 8.338 1.348 ( 0.000 4.677 0.000) 4.677 1.385 ( 0.000 3.319 0.000) 3.319 1.417 ( 0.000 5.548 0.000) 5.548 1.446 ( 0.000 -4.926 0.000) 4.926 1.478 ( 0.000 2.732 0.000) 2.732 1.498 ( 0.000 4.231 0.000) 4.231 1.578 ( 0.000 -1.186 0.000) 1.186 1.642 ( 0.000 3.303 0.000) 3.303 1.655 ( 0.000 -0.585 0.000) 0.585 1.837 ( 0.000 -2.286 0.000) 2.286 1.858 ( 0.000 -2.909 0.000) 2.909 1.861 ( 0.000 -3.429 0.000) 3.429 1.922 ( 0.000 4.511 0.000) 4.511 1.978 ( 0.000 10.138 0.000) 10.138 2.033 ( 0.000 1.891 0.000) 1.891 2.042 ( 0.000 5.619 0.000) 5.619 2.136 ( 0.000 -2.003 0.000) 2.003 2.249 ( 0.000 -0.167 0.000) 0.167 2.278 ( 0.000 8.499 0.000) 8.499 2.291 ( 0.000 6.973 0.000) 6.973 2.296 ( 0.000 2.651 0.000) 2.651 2.368 ( 0.000 -0.594 0.000) 0.594 2.431 ( 0.000 -2.393 0.000) 2.393 2.536 ( 0.000 -5.115 0.000) 5.115 2.576 ( 0.000 6.805 0.000) 6.805 2.578 ( 0.000 -1.663 0.000) 1.663 2.589 ( 0.000 2.162 0.000) 2.162 2.620 ( 0.000 -6.742 0.000) 6.742 2.740 ( 0.000 5.868 0.000) 5.868 2.794 ( 0.000 2.755 0.000) 2.755 2.806 ( 0.000 3.014 0.000) 3.014 2.877 ( 0.000 1.707 0.000) 1.707 2.916 ( 0.000 -0.481 0.000) 0.481 2.979 ( 0.000 -5.552 0.000) 5.552 2.997 ( 0.000 2.059 0.000) 2.059 3.011 ( 0.000 -10.595 0.000) 10.595 3.027 ( 0.000 -8.951 0.000) 8.951 3.256 ( 0.000 -0.823 0.000) 0.823 3.326 ( 0.000 2.764 0.000) 2.764 3.365 ( 0.000 3.815 0.000) 3.815 3.463 ( 0.000 -1.731 0.000) 1.731 3.468 ( 0.000 -3.586 0.000) 3.586 3.991 ( 0.000 -0.384 0.000) 0.384 4.003 ( 0.000 -0.249 0.000) 0.249 4.096 ( 0.000 5.262 0.000) 5.262 4.111 ( 0.000 3.942 0.000) 3.942 4.114 ( 0.000 0.196 0.000) 0.196 4.134 ( 0.000 1.755 0.000) 1.755 4.333 ( 0.000 3.298 0.000) 3.298 4.467 ( 0.000 -2.459 0.000) 2.459 4.777 ( 0.000 0.711 0.000) 0.711 4.914 ( 0.000 -1.415 0.000) 1.415 4.926 ( 0.000 -2.456 0.000) 2.456 5.022 ( 0.000 -4.528 0.000) 4.528 ======================= Grid point 21 (14/42) ======================= q-point: ( 0.20 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.126 ( -4.418 5.905 0.000) 7.375 1.129 ( -2.850 10.182 0.000) 10.573 1.179 ( -1.453 8.198 0.000) 8.325 1.188 ( 1.249 8.717 0.000) 8.806 1.243 ( 1.866 4.839 0.000) 5.186 1.301 ( -1.702 5.477 0.000) 5.735 1.327 ( -3.549 6.555 0.000) 7.454 1.360 ( -0.476 4.303 0.000) 4.330 1.415 ( -1.131 4.534 0.000) 4.673 1.428 ( 0.163 0.843 0.000) 0.858 1.494 ( 1.092 2.451 0.000) 2.683 1.566 ( 1.690 3.760 0.000) 4.122 1.597 ( -1.026 -2.390 0.000) 2.601 1.609 ( -1.281 1.277 0.000) 1.809 1.678 ( 4.698 -3.557 0.000) 5.892 1.769 ( -3.637 0.294 0.000) 3.649 1.798 ( -0.902 -1.977 0.000) 2.173 1.969 ( -0.624 3.354 0.000) 3.411 1.972 ( -1.553 -0.588 0.000) 1.661 1.987 ( 5.922 -4.847 0.000) 7.653 2.039 ( 4.115 5.559 0.000) 6.916 2.059 ( 4.340 4.329 0.000) 6.130 2.177 ( 1.048 0.883 0.000) 1.370 2.222 ( -4.259 2.699 0.000) 5.042 2.233 ( 0.042 -1.139 0.000) 1.140 2.322 ( 2.391 4.370 0.000) 4.981 2.377 ( 5.627 1.739 0.000) 5.889 2.385 ( -1.605 2.790 0.000) 3.219 2.413 ( -0.273 1.182 0.000) 1.213 2.516 ( 2.255 -1.824 0.000) 2.900 2.532 ( -2.358 0.891 0.000) 2.521 2.597 ( -1.215 0.406 0.000) 1.281 2.623 ( 0.889 -3.821 0.000) 3.923 2.681 ( 4.195 1.028 0.000) 4.319 2.743 ( -0.377 4.866 0.000) 4.881 2.776 ( -1.159 1.360 0.000) 1.787 2.809 ( -0.486 1.459 0.000) 1.537 2.832 ( -2.911 -0.632 0.000) 2.978 2.870 ( -3.000 3.399 0.000) 4.534 2.927 ( -1.753 -5.925 0.000) 6.179 2.956 ( -0.369 1.124 0.000) 1.183 3.035 ( -0.721 -8.009 0.000) 8.042 3.098 ( 2.325 -11.084 0.000) 11.325 3.224 ( -2.870 -3.535 0.000) 4.554 3.283 ( -1.453 4.715 0.000) 4.933 3.320 ( -1.808 6.768 0.000) 7.005 3.515 ( 2.701 -1.096 0.000) 2.915 3.522 ( 3.161 -0.715 0.000) 3.241 4.000 ( 0.898 -0.317 0.000) 0.952 4.014 ( 0.988 -0.183 0.000) 1.005 4.097 ( -1.116 3.585 0.000) 3.754 4.100 ( -1.201 0.891 0.000) 1.496 4.126 ( 2.343 3.744 0.000) 4.416 4.132 ( -0.073 1.934 0.000) 1.935 4.332 ( -0.253 2.921 0.000) 2.932 4.407 ( -4.829 -0.910 0.000) 4.914 4.786 ( 0.798 0.617 0.000) 1.009 4.877 ( -1.738 -1.021 0.000) 2.015 4.965 ( 1.688 -3.009 0.000) 3.450 5.014 ( -0.601 -4.326 0.000) 4.367 ======================= Grid point 22 (15/42) ======================= q-point: ( 0.40 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 62 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.035 ( -2.315 7.636 0.000) 7.979 1.046 ( -3.068 11.509 0.000) 11.911 1.189 ( 1.622 8.147 0.000) 8.307 1.244 ( -2.770 6.042 0.000) 6.647 1.264 ( 2.622 4.878 0.000) 5.538 1.269 ( 0.318 5.351 0.000) 5.360 1.315 ( 3.083 5.975 0.000) 6.724 1.325 ( -0.755 8.980 0.000) 9.011 1.387 ( -1.738 3.180 0.000) 3.624 1.410 ( -3.335 3.913 0.000) 5.141 1.500 ( -0.678 3.219 0.000) 3.290 1.501 ( -2.152 3.070 0.000) 3.749 1.627 ( 2.882 -0.657 0.000) 2.956 1.643 ( 2.395 1.218 0.000) 2.687 1.701 ( -2.755 1.139 0.000) 2.982 1.701 ( -2.526 -2.443 0.000) 3.514 1.861 ( 4.772 -2.429 0.000) 5.354 1.936 ( -2.140 0.061 0.000) 2.141 1.999 ( 4.892 -3.601 0.000) 6.075 2.102 ( -1.951 -4.432 0.000) 4.843 2.114 ( 4.428 -5.232 0.000) 6.854 2.125 ( 1.123 5.000 0.000) 5.125 2.175 ( 2.832 1.095 0.000) 3.036 2.179 ( 0.124 1.754 0.000) 1.758 2.228 ( -1.337 -1.248 0.000) 1.829 2.255 ( -6.273 -5.050 0.000) 8.053 2.404 ( 4.329 6.614 0.000) 7.905 2.475 ( 2.662 3.734 0.000) 4.586 2.481 ( -2.097 0.492 0.000) 2.154 2.489 ( 3.561 1.240 0.000) 3.771 2.539 ( -3.429 2.366 0.000) 4.166 2.557 ( -1.026 -1.480 0.000) 1.801 2.616 ( 1.917 -3.329 0.000) 3.842 2.704 ( -4.173 0.075 0.000) 4.174 2.729 ( 0.354 3.871 0.000) 3.887 2.738 ( -1.465 2.205 0.000) 2.648 2.792 ( 2.160 -0.113 0.000) 2.163 2.825 ( -1.089 2.597 0.000) 2.816 2.874 ( 3.519 3.454 0.000) 4.930 2.927 ( 1.140 -1.322 0.000) 1.746 2.948 ( -0.621 0.131 0.000) 0.634 2.969 ( -4.702 -2.523 0.000) 5.336 3.118 ( 0.517 -15.041 0.000) 15.049 3.153 ( -2.920 -10.725 0.000) 11.115 3.294 ( 1.408 7.350 0.000) 7.484 3.309 ( 0.050 9.113 0.000) 9.113 3.555 ( 1.057 1.063 0.000) 1.499 3.562 ( 0.571 0.774 0.000) 0.962 4.027 ( 1.584 0.169 0.000) 1.593 4.040 ( 1.327 0.644 0.000) 1.475 4.067 ( -1.756 -0.261 0.000) 1.775 4.071 ( -1.280 1.197 0.000) 1.752 4.142 ( 1.243 3.236 0.000) 3.467 4.165 ( 0.299 3.467 0.000) 3.480 4.316 ( -2.278 1.319 0.000) 2.633 4.317 ( -1.064 2.207 0.000) 2.450 4.810 ( 1.406 0.267 0.000) 1.431 4.842 ( -1.594 -0.355 0.000) 1.633 4.989 ( 0.695 -3.545 0.000) 3.612 5.001 ( -0.563 -3.917 0.000) 3.958 ======================= Grid point 25 (16/42) ======================= q-point: ( 0.00 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.227 ( 0.000 -1.346 0.000) 1.346 1.314 ( 0.000 4.288 0.000) 4.288 1.314 ( 0.000 6.616 0.000) 6.616 1.321 ( 0.000 5.065 0.000) 5.065 1.326 ( 0.000 -5.093 0.000) 5.093 1.332 ( 0.000 3.993 0.000) 3.993 1.389 ( 0.000 -0.413 0.000) 0.413 1.459 ( 0.000 0.630 0.000) 0.630 1.464 ( 0.000 9.020 0.000) 9.020 1.474 ( 0.000 3.953 0.000) 3.953 1.560 ( 0.000 2.488 0.000) 2.488 1.576 ( 0.000 4.216 0.000) 4.216 1.593 ( 0.000 2.207 0.000) 2.207 1.654 ( 0.000 -0.165 0.000) 0.165 1.696 ( 0.000 2.458 0.000) 2.458 1.732 ( 0.000 -4.801 0.000) 4.801 1.772 ( 0.000 -5.054 0.000) 5.054 1.797 ( 0.000 -3.496 0.000) 3.496 2.038 ( 0.000 6.531 0.000) 6.531 2.066 ( 0.000 0.909 0.000) 0.909 2.082 ( 0.000 -2.410 0.000) 2.410 2.164 ( 0.000 4.933 0.000) 4.933 2.177 ( 0.000 7.464 0.000) 7.464 2.264 ( 0.000 2.125 0.000) 2.125 2.312 ( 0.000 -0.699 0.000) 0.699 2.325 ( 0.000 0.371 0.000) 0.371 2.381 ( 0.000 -3.650 0.000) 3.650 2.411 ( 0.000 3.613 0.000) 3.613 2.426 ( 0.000 1.057 0.000) 1.057 2.468 ( 0.000 -4.544 0.000) 4.544 2.490 ( 0.000 3.985 0.000) 3.985 2.570 ( 0.000 0.788 0.000) 0.788 2.623 ( 0.000 1.019 0.000) 1.019 2.690 ( 0.000 0.622 0.000) 0.622 2.726 ( 0.000 -7.845 0.000) 7.845 2.770 ( 0.000 -7.809 0.000) 7.809 2.787 ( 0.000 -6.678 0.000) 6.678 2.808 ( 0.000 -9.589 0.000) 9.589 2.853 ( 0.000 2.432 0.000) 2.432 2.877 ( 0.000 0.682 0.000) 0.682 2.908 ( 0.000 5.369 0.000) 5.369 3.026 ( 0.000 3.424 0.000) 3.424 3.051 ( 0.000 2.378 0.000) 2.378 3.193 ( 0.000 -5.171 0.000) 5.171 3.393 ( 0.000 3.414 0.000) 3.414 3.442 ( 0.000 3.419 0.000) 3.419 3.456 ( 0.000 0.516 0.000) 0.516 3.479 ( 0.000 1.653 0.000) 1.653 4.003 ( 0.000 1.615 0.000) 1.615 4.013 ( 0.000 1.329 0.000) 1.329 4.089 ( 0.000 -1.578 0.000) 1.578 4.100 ( 0.000 -2.008 0.000) 2.008 4.218 ( 0.000 5.673 0.000) 5.673 4.235 ( 0.000 5.266 0.000) 5.266 4.361 ( 0.000 -0.358 0.000) 0.358 4.407 ( 0.000 -3.618 0.000) 3.618 4.803 ( 0.000 1.943 0.000) 1.943 4.891 ( 0.000 -0.853 0.000) 0.853 4.892 ( 0.000 -1.053 0.000) 1.053 4.933 ( 0.000 -4.297 0.000) 4.297 ======================= Grid point 26 (17/42) ======================= q-point: ( 0.20 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( -1.551 3.310 0.000) 3.656 1.284 ( 0.212 2.359 0.000) 2.369 1.290 ( -2.074 5.225 0.000) 5.622 1.313 ( -0.433 4.710 0.000) 4.730 1.317 ( -0.718 0.997 0.000) 1.229 1.395 ( 0.381 0.020 0.000) 0.381 1.403 ( 2.537 -0.256 0.000) 2.550 1.458 ( 0.197 6.645 0.000) 6.648 1.462 ( -0.832 5.067 0.000) 5.135 1.489 ( 2.326 1.762 0.000) 2.918 1.541 ( -4.711 2.421 0.000) 5.296 1.570 ( -1.145 0.231 0.000) 1.167 1.640 ( 2.339 -0.019 0.000) 2.339 1.642 ( -0.826 3.882 0.000) 3.969 1.647 ( 3.159 3.802 0.000) 4.943 1.757 ( 1.421 -2.895 0.000) 3.225 1.767 ( 0.774 -1.296 0.000) 1.510 1.879 ( 3.533 -5.735 0.000) 6.736 1.976 ( -3.766 2.035 0.000) 4.281 2.022 ( -1.917 3.605 0.000) 4.083 2.097 ( -4.238 2.509 0.000) 4.925 2.137 ( 1.869 -4.119 0.000) 4.523 2.191 ( 1.018 5.053 0.000) 5.155 2.228 ( -5.618 -0.814 0.000) 5.676 2.246 ( -0.571 2.312 0.000) 2.382 2.294 ( -7.191 -5.536 0.000) 9.075 2.373 ( 2.443 -1.862 0.000) 3.072 2.408 ( -0.422 -2.983 0.000) 3.013 2.457 ( 4.294 4.732 0.000) 6.390 2.532 ( 3.069 0.160 0.000) 3.073 2.533 ( -3.167 -0.684 0.000) 3.240 2.553 ( 2.604 1.794 0.000) 3.162 2.612 ( -0.531 0.938 0.000) 1.078 2.710 ( -1.132 -5.234 0.000) 5.355 2.718 ( 0.201 -3.669 0.000) 3.674 2.763 ( 2.521 -1.575 0.000) 2.972 2.797 ( 0.603 -7.215 0.000) 7.240 2.804 ( 0.346 -7.478 0.000) 7.486 2.844 ( -0.946 2.719 0.000) 2.879 2.877 ( 0.423 1.574 0.000) 1.629 2.918 ( 0.690 3.640 0.000) 3.705 2.991 ( -2.558 4.366 0.000) 5.060 3.050 ( -0.807 1.420 0.000) 1.633 3.159 ( -3.447 -4.205 0.000) 5.437 3.398 ( 1.384 5.438 0.000) 5.612 3.446 ( 0.965 5.146 0.000) 5.235 3.509 ( 3.546 -0.375 0.000) 3.566 3.527 ( 3.100 0.445 0.000) 3.132 4.011 ( 0.800 1.495 0.000) 1.696 4.022 ( 0.831 1.170 0.000) 1.435 4.090 ( -0.098 -1.247 0.000) 1.251 4.098 ( -0.201 -1.579 0.000) 1.591 4.219 ( 0.245 4.759 0.000) 4.766 4.221 ( -1.061 5.010 0.000) 5.121 4.352 ( -0.846 -0.737 0.000) 1.122 4.373 ( -2.794 -2.532 0.000) 3.771 4.810 ( 0.609 1.831 0.000) 1.929 4.868 ( -1.027 0.089 0.000) 1.031 4.914 ( 0.831 -2.126 0.000) 2.283 4.930 ( -0.170 -4.003 0.000) 4.006 ======================= Grid point 27 (18/42) ======================= q-point: ( 0.40 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 60 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( 1.398 8.743 0.000) 8.854 1.242 ( -2.154 7.163 0.000) 7.480 1.291 ( 1.408 2.772 0.000) 3.109 1.311 ( 0.231 2.370 0.000) 2.381 1.319 ( 0.252 0.750 0.000) 0.792 1.376 ( -4.626 3.761 0.000) 5.962 1.418 ( -0.838 3.077 0.000) 3.189 1.421 ( -0.108 2.374 0.000) 2.377 1.475 ( 0.515 2.120 0.000) 2.181 1.488 ( 1.986 2.417 0.000) 3.128 1.516 ( -2.237 -0.023 0.000) 2.237 1.528 ( 0.102 0.741 0.000) 0.748 1.659 ( 2.254 5.266 0.000) 5.728 1.702 ( 2.213 4.049 0.000) 4.614 1.725 ( -0.141 4.155 0.000) 4.157 1.757 ( -1.558 2.827 0.000) 3.228 1.808 ( 5.306 -2.004 0.000) 5.672 1.914 ( 3.411 -4.553 0.000) 5.689 1.940 ( -5.363 0.394 0.000) 5.377 2.001 ( 4.020 -4.034 0.000) 5.695 2.016 ( -4.558 -3.788 0.000) 5.926 2.115 ( -6.668 -4.786 0.000) 8.208 2.147 ( -1.837 -3.952 0.000) 4.358 2.152 ( -0.475 -5.513 0.000) 5.533 2.227 ( 1.204 3.151 0.000) 3.373 2.242 ( -0.161 2.886 0.000) 2.891 2.403 ( 0.930 -4.652 0.000) 4.744 2.407 ( 0.261 -3.940 0.000) 3.948 2.463 ( -2.298 -1.677 0.000) 2.845 2.481 ( -3.292 -3.183 0.000) 4.579 2.556 ( 3.730 3.535 0.000) 5.139 2.605 ( -0.944 -0.280 0.000) 0.984 2.653 ( 3.655 1.661 0.000) 4.015 2.694 ( -0.552 -1.005 0.000) 1.146 2.722 ( 1.531 -3.973 0.000) 4.258 2.774 ( -2.519 -1.080 0.000) 2.740 2.822 ( 1.445 -0.150 0.000) 1.453 2.837 ( -0.276 -1.049 0.000) 1.084 2.845 ( 2.784 -0.396 0.000) 2.812 2.893 ( -0.379 0.362 0.000) 0.524 2.949 ( 2.645 1.550 0.000) 3.066 2.952 ( 1.276 3.513 0.000) 3.737 3.012 ( -2.595 1.035 0.000) 2.794 3.053 ( -5.943 -1.785 0.000) 6.205 3.445 ( 2.211 6.493 0.000) 6.859 3.466 ( 0.314 6.236 0.000) 6.244 3.570 ( 1.776 -0.087 0.000) 1.778 3.577 ( 1.145 0.165 0.000) 1.157 4.035 ( 1.244 1.021 0.000) 1.609 4.044 ( 0.838 0.645 0.000) 1.058 4.079 ( -0.653 0.293 0.000) 0.715 4.087 ( -0.899 -0.118 0.000) 0.906 4.210 ( 0.379 3.638 0.000) 3.658 4.225 ( -0.221 2.819 0.000) 2.828 4.318 ( -1.350 -1.015 0.000) 1.689 4.327 ( -1.342 -1.082 0.000) 1.724 4.827 ( 0.932 1.450 0.000) 1.724 4.847 ( -0.955 0.844 0.000) 1.275 4.925 ( 0.237 -2.896 0.000) 2.906 4.927 ( -0.099 -3.428 0.000) 3.429 ======================= Grid point 30 (19/42) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 24 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( 0.000 -2.649 0.000) 2.649 1.240 ( 0.000 2.649 0.000) 2.649 1.360 ( 0.000 -1.902 0.000) 1.902 1.360 ( 0.000 1.902 0.000) 1.902 1.364 ( 0.000 -0.622 0.000) 0.622 1.364 ( 0.000 0.622 0.000) 0.622 1.450 ( 0.000 -2.748 0.000) 2.748 1.450 ( 0.000 2.748 0.000) 2.748 1.545 ( 0.000 -4.776 0.000) 4.776 1.545 ( 0.000 4.776 0.000) 4.776 1.584 ( 0.000 -1.792 0.000) 1.792 1.584 ( 0.000 1.792 0.000) 1.792 1.662 ( 0.000 -0.406 0.000) 0.406 1.662 ( 0.000 0.406 0.000) 0.406 1.703 ( 0.000 -3.646 0.000) 3.646 1.703 ( 0.000 3.646 0.000) 3.646 1.717 ( 0.000 -0.976 0.000) 0.976 1.717 ( 0.000 0.976 0.000) 0.976 2.066 ( 0.000 -0.430 0.000) 0.430 2.066 ( 0.000 0.430 0.000) 0.430 2.153 ( 0.000 -4.393 0.000) 4.393 2.153 ( 0.000 4.393 0.000) 4.393 2.312 ( 0.000 -1.761 0.000) 1.761 2.312 ( 0.000 1.761 0.000) 1.761 2.320 ( 0.000 -0.953 0.000) 0.953 2.320 ( 0.000 0.953 0.000) 0.953 2.326 ( 0.000 -5.932 0.000) 5.932 2.326 ( 0.000 5.932 0.000) 5.932 2.463 ( 0.000 -1.458 0.000) 1.458 2.463 ( 0.000 1.458 0.000) 1.458 2.604 ( 0.000 -2.659 0.000) 2.659 2.604 ( 0.000 2.659 0.000) 2.659 2.621 ( 0.000 -6.337 0.000) 6.337 2.621 ( 0.000 6.337 0.000) 6.337 2.670 ( 0.000 -3.297 0.000) 3.297 2.670 ( 0.000 3.297 0.000) 3.297 2.677 ( 0.000 -1.295 0.000) 1.295 2.677 ( 0.000 1.295 0.000) 1.295 2.885 ( 0.000 -0.490 0.000) 0.490 2.885 ( 0.000 0.490 0.000) 0.490 3.061 ( 0.000 -7.905 0.000) 7.905 3.061 ( 0.000 7.905 0.000) 7.905 3.070 ( 0.000 -0.678 0.000) 0.678 3.070 ( 0.000 0.678 0.000) 0.678 3.447 ( 0.000 -1.690 0.000) 1.690 3.447 ( 0.000 1.690 0.000) 1.690 3.488 ( 0.000 -1.011 0.000) 1.011 3.488 ( 0.000 1.011 0.000) 1.011 4.049 ( 0.000 -2.784 0.000) 2.784 4.049 ( 0.000 2.784 0.000) 2.784 4.050 ( 0.000 -2.136 0.000) 2.136 4.050 ( 0.000 2.136 0.000) 2.136 4.323 ( 0.000 -4.682 0.000) 4.682 4.323 ( 0.000 -3.208 0.000) 3.208 4.323 ( 0.000 3.209 0.000) 3.209 4.323 ( 0.000 4.682 0.000) 4.682 4.855 ( 0.000 -3.337 0.000) 3.337 4.855 ( 0.000 3.337 0.000) 3.337 4.882 ( 0.000 -0.022 0.000) 0.022 4.882 ( 0.000 0.022 0.000) 0.022 ======================= Grid point 32 (20/42) ======================= q-point: ( 0.20 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.266 ( 2.490 -2.780 0.000) 3.732 1.266 ( 2.490 2.780 0.000) 3.732 1.345 ( -1.232 -1.699 0.000) 2.099 1.345 ( -1.232 1.699 0.000) 2.099 1.357 ( -0.692 -2.753 0.000) 2.838 1.357 ( -0.692 2.753 0.000) 2.838 1.436 ( -0.661 -3.779 0.000) 3.837 1.436 ( -0.661 3.779 0.000) 3.837 1.558 ( 0.055 -2.194 0.000) 2.195 1.558 ( 0.055 2.194 0.000) 2.195 1.564 ( -2.207 -2.342 0.000) 3.218 1.564 ( -2.207 2.342 0.000) 3.218 1.672 ( 3.162 -3.285 0.000) 4.560 1.672 ( 3.162 3.285 0.000) 4.560 1.723 ( 0.901 -3.063 0.000) 3.192 1.723 ( 0.901 3.063 0.000) 3.192 1.760 ( 3.284 -5.829 0.000) 6.691 1.760 ( 3.284 5.829 0.000) 6.691 2.048 ( -1.555 -4.459 0.000) 4.722 2.048 ( -1.555 4.459 0.000) 4.722 2.096 ( -5.059 -2.707 0.000) 5.738 2.096 ( -5.059 2.707 0.000) 5.738 2.213 ( -7.315 -0.841 0.000) 7.363 2.213 ( -7.315 0.841 0.000) 7.363 2.309 ( -0.684 -5.902 0.000) 5.942 2.309 ( -0.684 5.902 0.000) 5.942 2.311 ( -0.079 -3.825 0.000) 3.826 2.311 ( -0.079 3.825 0.000) 3.826 2.526 ( 2.360 -2.548 0.000) 3.473 2.526 ( 2.360 2.548 0.000) 3.473 2.557 ( -3.168 -3.857 0.000) 4.992 2.557 ( -3.168 3.857 0.000) 4.992 2.619 ( 0.111 -4.257 0.000) 4.259 2.619 ( 0.111 4.257 0.000) 4.259 2.699 ( 1.896 -3.238 0.000) 3.752 2.699 ( 1.896 3.238 0.000) 3.752 2.731 ( 5.090 -1.689 0.000) 5.363 2.731 ( 5.090 1.689 0.000) 5.363 2.884 ( -0.192 -0.921 0.000) 0.941 2.884 ( -0.192 0.921 0.000) 0.941 3.048 ( -1.405 -6.819 0.000) 6.962 3.048 ( -1.405 6.819 0.000) 6.962 3.052 ( -1.584 -1.489 0.000) 2.174 3.052 ( -1.584 1.489 0.000) 2.174 3.480 ( 2.805 -2.722 0.000) 3.909 3.480 ( 2.805 2.722 0.000) 3.909 3.516 ( 2.159 -1.909 0.000) 2.882 3.516 ( 2.159 1.909 0.000) 2.882 4.055 ( 0.451 -2.533 0.000) 2.573 4.055 ( 0.451 2.534 0.000) 2.573 4.056 ( 0.503 -1.969 0.000) 2.032 4.056 ( 0.503 1.969 0.000) 2.032 4.308 ( -1.284 -3.971 0.000) 4.174 4.308 ( -1.284 3.971 0.000) 4.174 4.308 ( -1.248 -3.502 0.000) 3.718 4.308 ( -1.248 3.502 0.000) 3.718 4.859 ( 0.298 -3.099 0.000) 3.113 4.859 ( 0.298 3.099 0.000) 3.113 4.880 ( -0.137 -1.181 0.000) 1.189 4.880 ( -0.137 1.181 0.000) 1.189 ======================= Grid point 34 (21/42) ======================= q-point: ( 0.40 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.318 ( 0.509 -0.731 0.000) 0.891 1.318 ( 0.509 0.731 0.000) 0.891 1.322 ( -0.632 -1.698 0.000) 1.812 1.322 ( -0.632 1.698 0.000) 1.812 1.366 ( 3.244 -6.339 0.000) 7.121 1.366 ( 3.244 6.339 0.000) 7.121 1.425 ( -0.988 -2.805 0.000) 2.973 1.425 ( -0.988 2.805 0.000) 2.973 1.517 ( -1.554 -0.674 0.000) 1.694 1.517 ( -1.554 0.674 0.000) 1.694 1.525 ( -2.304 -2.948 0.000) 3.742 1.525 ( -2.304 2.948 0.000) 3.742 1.761 ( 2.167 -3.042 0.000) 3.735 1.761 ( 2.167 3.042 0.000) 3.735 1.767 ( 3.473 -1.980 0.000) 3.998 1.767 ( 3.473 1.980 0.000) 3.998 1.822 ( 3.745 -4.420 0.000) 5.793 1.822 ( 3.745 4.420 0.000) 5.793 1.958 ( -7.362 -1.878 0.000) 7.597 1.958 ( -7.362 1.878 0.000) 7.597 2.022 ( 0.026 -5.863 0.000) 5.863 2.022 ( 0.026 5.863 0.000) 5.863 2.074 ( -4.836 -1.816 0.000) 5.165 2.074 ( -4.836 1.816 0.000) 5.165 2.309 ( 0.292 -5.079 0.000) 5.088 2.309 ( 0.292 5.079 0.000) 5.088 2.311 ( 0.065 -4.177 0.000) 4.178 2.311 ( 0.065 4.177 0.000) 4.178 2.501 ( -1.594 -5.280 0.000) 5.516 2.501 ( -1.594 5.280 0.000) 5.516 2.503 ( -1.747 -4.554 0.000) 4.877 2.503 ( -1.747 4.554 0.000) 4.877 2.687 ( 3.908 -1.842 0.000) 4.321 2.687 ( 3.908 1.842 0.000) 4.321 2.730 ( 0.235 -2.631 0.000) 2.641 2.730 ( 0.235 2.631 0.000) 2.642 2.832 ( 3.632 -1.605 0.000) 3.971 2.832 ( 3.632 1.605 0.000) 3.971 2.874 ( -0.800 -2.206 0.000) 2.346 2.874 ( -0.800 2.206 0.000) 2.346 3.008 ( -1.599 -3.108 0.000) 3.496 3.008 ( -1.599 3.108 0.000) 3.496 3.012 ( -1.749 -1.683 0.000) 2.427 3.012 ( -1.749 1.683 0.000) 2.427 3.540 ( 2.141 -3.066 0.000) 3.739 3.540 ( 2.141 3.066 0.000) 3.739 3.554 ( 0.855 -2.641 0.000) 2.776 3.554 ( 0.855 2.641 0.000) 2.776 4.065 ( 0.437 -1.728 0.000) 1.783 4.065 ( 0.437 1.728 0.000) 1.783 4.067 ( 0.340 -1.288 0.000) 1.332 4.067 ( 0.340 1.288 0.000) 1.332 4.281 ( -0.887 -2.586 0.000) 2.734 4.281 ( -0.887 2.586 0.000) 2.734 4.281 ( -0.927 -3.234 0.000) 3.364 4.281 ( -0.927 3.234 0.000) 3.364 4.867 ( 0.431 -2.577 0.000) 2.613 4.867 ( 0.431 2.577 0.000) 2.613 4.875 ( -0.335 -1.996 0.000) 2.024 4.875 ( -0.335 1.996 0.000) 2.024 ======================= Grid point 65 (22/42) ======================= q-point: ( 0.00 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.281 ( 0.000 0.000 12.960) 12.960 0.305 ( 0.000 0.000 13.864) 13.864 0.509 ( 0.000 0.000 22.653) 22.653 0.544 ( 0.000 0.000 -11.366) 11.366 0.576 ( 0.000 0.000 -11.077) 11.077 0.932 ( 0.000 0.000 -15.806) 15.806 1.041 ( 0.000 0.000 6.488) 6.488 1.116 ( 0.000 0.000 5.325) 5.325 1.150 ( 0.000 0.000 -3.679) 3.679 1.169 ( 0.000 0.000 4.508) 4.508 1.211 ( 0.000 0.000 -3.297) 3.297 1.280 ( 0.000 0.000 -4.646) 4.646 1.332 ( 0.000 0.000 0.827) 0.827 1.347 ( 0.000 0.000 -0.523) 0.523 1.518 ( 0.000 0.000 -2.145) 2.145 1.525 ( 0.000 0.000 -1.676) 1.676 1.823 ( 0.000 0.000 -0.018) 0.018 1.824 ( 0.000 0.000 -0.095) 0.095 1.848 ( 0.000 0.000 1.404) 1.404 1.864 ( 0.000 0.000 -0.026) 0.026 1.959 ( 0.000 0.000 10.776) 10.776 2.021 ( 0.000 0.000 0.196) 0.196 2.026 ( 0.000 0.000 -0.286) 0.286 2.052 ( 0.000 0.000 0.464) 0.464 2.077 ( 0.000 0.000 0.178) 0.178 2.192 ( 0.000 0.000 0.883) 0.883 2.195 ( 0.000 0.000 -8.784) 8.784 2.216 ( 0.000 0.000 -1.169) 1.169 2.305 ( 0.000 0.000 2.866) 2.866 2.322 ( 0.000 0.000 0.736) 0.736 2.335 ( 0.000 0.000 -0.420) 0.420 2.384 ( 0.000 0.000 -4.139) 4.139 2.523 ( 0.000 0.000 1.097) 1.097 2.548 ( 0.000 0.000 -1.044) 1.044 2.617 ( 0.000 0.000 5.240) 5.240 2.704 ( 0.000 0.000 -1.025) 1.025 2.857 ( 0.000 0.000 -1.457) 1.457 2.880 ( 0.000 0.000 -2.006) 2.006 2.958 ( 0.000 0.000 1.303) 1.303 2.972 ( 0.000 0.000 0.034) 0.034 3.071 ( 0.000 0.000 3.110) 3.110 3.147 ( 0.000 0.000 -3.070) 3.070 3.173 ( 0.000 0.000 4.276) 4.276 3.176 ( 0.000 0.000 0.157) 0.157 3.180 ( 0.000 0.000 -0.162) 0.162 3.266 ( 0.000 0.000 -3.759) 3.759 3.581 ( 0.000 0.000 0.305) 0.305 3.588 ( 0.000 0.000 -0.295) 0.295 3.790 ( 0.000 0.000 3.507) 3.507 3.870 ( 0.000 0.000 -3.401) 3.401 3.990 ( 0.000 0.000 1.003) 1.003 4.016 ( 0.000 0.000 -1.227) 1.227 4.176 ( 0.000 0.000 0.054) 0.054 4.177 ( 0.000 0.000 -0.020) 0.020 4.205 ( 0.000 0.000 0.296) 0.296 4.211 ( 0.000 0.000 -0.290) 0.290 5.058 ( 0.000 0.000 4.068) 4.068 5.161 ( 0.000 0.000 -5.068) 5.068 5.340 ( 0.000 0.000 3.087) 3.087 5.391 ( 0.000 0.000 -1.694) 1.694 ======================= Grid point 66 (23/42) ======================= q-point: ( 0.20 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.330 ( 6.151 0.000 8.105) 10.175 0.462 ( 11.952 0.000 8.528) 14.682 0.552 ( 1.486 0.000 -11.017) 11.117 0.657 ( 6.847 0.000 -8.614) 11.003 0.705 ( 13.248 0.000 15.039) 20.042 0.913 ( -6.223 0.000 3.186) 6.991 0.956 ( -4.048 0.000 -1.804) 4.432 1.070 ( -4.382 0.000 -6.972) 8.235 1.146 ( 1.881 0.000 3.145) 3.665 1.197 ( -2.118 0.000 -1.707) 2.720 1.247 ( 7.255 0.000 -2.231) 7.590 1.285 ( -1.218 0.000 -5.408) 5.543 1.288 ( -3.229 0.000 2.608) 4.151 1.347 ( 0.733 0.000 -2.392) 2.502 1.539 ( 2.147 0.000 0.294) 2.167 1.567 ( 3.357 0.000 -2.183) 4.005 1.694 ( -8.813 0.000 0.471) 8.825 1.705 ( -7.752 0.000 -0.467) 7.766 1.834 ( -6.769 0.000 8.726) 11.043 1.898 ( 2.856 0.000 1.851) 3.403 1.951 ( 4.340 0.000 3.031) 5.293 2.063 ( 1.131 0.000 1.103) 1.580 2.087 ( 0.227 0.000 -1.491) 1.508 2.124 ( 6.052 0.000 0.089) 6.053 2.128 ( 5.057 0.000 -0.199) 5.061 2.130 ( -2.565 0.000 -9.042) 9.398 2.179 ( -0.613 0.000 1.197) 1.345 2.209 ( 0.272 0.000 -1.487) 1.512 2.313 ( -0.508 0.000 0.750) 0.906 2.326 ( -0.254 0.000 -0.442) 0.510 2.330 ( -1.492 0.000 3.505) 3.810 2.405 ( 0.174 0.000 -3.394) 3.398 2.496 ( -2.459 0.000 1.230) 2.750 2.517 ( -7.433 0.000 3.337) 8.147 2.523 ( -2.269 0.000 -1.137) 2.538 2.555 ( -8.461 0.000 0.477) 8.475 2.814 ( 1.675 0.000 3.203) 3.615 2.887 ( 1.665 0.000 -3.195) 3.603 2.980 ( -0.033 0.000 3.205) 3.205 3.077 ( 0.873 0.000 -5.714) 5.781 3.106 ( 3.240 0.000 4.285) 5.372 3.193 ( 3.921 0.000 -2.724) 4.774 3.227 ( 4.347 0.000 0.189) 4.351 3.232 ( 4.395 0.000 -0.190) 4.399 3.267 ( 5.969 0.000 2.123) 6.335 3.320 ( 1.289 0.000 -0.865) 1.553 3.555 ( -2.350 0.000 0.295) 2.369 3.562 ( -2.375 0.000 -0.286) 2.392 3.793 ( -2.682 0.000 1.075) 2.889 3.869 ( 1.053 0.000 -6.660) 6.743 4.039 ( 3.311 0.000 -0.319) 3.326 4.068 ( 2.317 0.000 -2.066) 3.104 4.141 ( -1.769 0.000 0.180) 1.778 4.148 ( -0.160 0.000 -0.543) 0.566 4.262 ( 4.437 0.000 0.119) 4.439 4.301 ( 5.144 0.000 -4.046) 6.545 5.044 ( -1.252 0.000 4.613) 4.780 5.122 ( -4.812 0.000 2.034) 5.224 5.226 ( -4.682 0.000 3.743) 5.994 5.308 ( -4.364 0.000 -1.344) 4.566 ======================= Grid point 67 (24/42) ======================= q-point: ( 0.40 0.00 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( 9.534 0.000 2.536) 9.866 0.627 ( 5.492 0.000 -7.123) 8.994 0.720 ( -9.753 0.000 3.355) 10.314 0.727 ( 11.347 0.000 3.786) 11.962 0.782 ( -7.522 0.000 -0.542) 7.541 0.812 ( 5.288 0.000 -3.360) 6.265 0.962 ( 5.159 0.000 0.670) 5.202 1.028 ( -1.574 0.000 -4.810) 5.061 1.088 ( -5.706 0.000 -0.243) 5.711 1.105 ( -5.551 0.000 -1.355) 5.714 1.315 ( 7.344 0.000 6.430) 9.761 1.316 ( 5.736 0.000 3.844) 6.905 1.394 ( 2.354 0.000 -3.311) 4.063 1.453 ( 7.941 0.000 -4.010) 8.896 1.513 ( -6.531 0.000 2.119) 6.866 1.528 ( -5.342 0.000 3.909) 6.619 1.550 ( -6.358 0.000 -1.240) 6.478 1.592 ( -1.715 0.000 -0.594) 1.815 1.735 ( 1.369 0.000 1.793) 2.256 1.851 ( -7.150 0.000 -6.012) 9.341 2.055 ( 4.488 0.000 5.948) 7.451 2.102 ( 2.182 0.000 2.066) 3.005 2.126 ( 4.135 0.000 0.080) 4.136 2.142 ( -0.732 0.000 0.234) 0.768 2.145 ( -0.936 0.000 -0.055) 0.938 2.162 ( 1.846 0.000 -0.843) 2.029 2.250 ( 2.762 0.000 0.083) 2.763 2.262 ( 1.527 0.000 -1.033) 1.843 2.273 ( -0.075 0.000 0.712) 0.716 2.328 ( 3.194 0.000 1.620) 3.582 2.349 ( -4.264 0.000 -2.555) 4.971 2.358 ( 3.866 0.000 -1.079) 4.014 2.360 ( -6.375 0.000 -0.548) 6.398 2.390 ( -6.832 0.000 -3.519) 7.685 2.422 ( -4.337 0.000 1.465) 4.578 2.453 ( -4.203 0.000 -1.238) 4.382 2.877 ( 3.613 0.000 3.296) 4.890 2.940 ( -0.688 0.000 1.005) 1.217 2.966 ( 2.157 0.000 -1.260) 2.498 3.040 ( -3.180 0.000 -4.672) 5.651 3.199 ( 4.731 0.000 5.330) 7.127 3.285 ( -0.292 0.000 1.778) 1.802 3.295 ( 1.337 0.000 -0.122) 1.343 3.331 ( 4.440 0.000 0.190) 4.444 3.335 ( 4.281 0.000 -0.175) 4.285 3.343 ( 0.291 0.000 -1.076) 1.115 3.490 ( -3.149 0.000 0.213) 3.156 3.495 ( -3.381 0.000 -0.216) 3.388 3.784 ( 1.999 0.000 2.549) 3.239 3.844 ( -2.709 0.000 -1.968) 3.349 4.057 ( 0.056 0.000 0.596) 0.599 4.073 ( -1.372 0.000 -0.265) 1.398 4.145 ( 1.385 0.000 -1.350) 1.934 4.158 ( 0.219 0.000 -1.697) 1.711 4.356 ( 3.335 0.000 -3.292) 4.686 4.378 ( 1.484 0.000 -5.403) 5.603 5.017 ( -0.852 0.000 6.085) 6.144 5.028 ( -2.389 0.000 7.998) 8.347 5.198 ( 0.395 0.000 -2.800) 2.827 5.230 ( -2.619 0.000 -3.317) 4.226 ======================= Grid point 70 (25/42) ======================= q-point: ( 0.00 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.368 ( 0.000 8.294 9.464) 12.584 0.422 ( 0.000 11.948 8.199) 14.491 0.623 ( 0.000 3.963 -12.137) 12.768 0.624 ( 0.000 7.697 -9.149) 11.956 0.749 ( 0.000 18.358 14.477) 23.379 0.997 ( 0.000 6.113 -4.409) 7.537 1.063 ( 0.000 2.428 5.468) 5.983 1.155 ( 0.000 1.174 -3.342) 3.543 1.182 ( 0.000 2.091 4.045) 4.553 1.210 ( 0.000 8.204 -0.052) 8.204 1.272 ( 0.000 4.824 -3.307) 5.848 1.291 ( 0.000 1.737 -4.545) 4.866 1.417 ( 0.000 6.144 -0.098) 6.145 1.421 ( 0.000 4.450 -1.101) 4.584 1.514 ( 0.000 2.606 0.071) 2.607 1.532 ( 0.000 3.717 -2.333) 4.389 1.781 ( 0.000 -1.505 3.810) 4.096 1.829 ( 0.000 0.440 -1.827) 1.879 1.844 ( 0.000 -2.026 3.967) 4.454 1.897 ( 0.000 2.399 -0.241) 2.411 1.982 ( 0.000 -4.302 1.534) 4.567 1.993 ( 0.000 0.692 2.046) 2.160 2.016 ( 0.000 -1.691 1.345) 2.161 2.035 ( 0.000 1.281 -0.651) 1.437 2.054 ( 0.000 0.715 0.714) 1.010 2.162 ( 0.000 -1.271 -7.534) 7.640 2.310 ( 0.000 -1.427 0.337) 1.466 2.313 ( 0.000 -1.683 0.219) 1.697 2.335 ( 0.000 9.244 0.154) 9.245 2.343 ( 0.000 8.399 -0.232) 8.402 2.370 ( 0.000 6.681 0.462) 6.697 2.420 ( 0.000 4.003 -3.393) 5.248 2.528 ( 0.000 2.391 2.054) 3.152 2.566 ( 0.000 3.231 -1.001) 3.383 2.634 ( 0.000 0.030 4.409) 4.409 2.679 ( 0.000 -2.991 1.181) 3.216 2.776 ( 0.000 -3.538 3.744) 5.151 2.851 ( 0.000 -2.058 -3.214) 3.816 2.938 ( 0.000 -1.569 -0.599) 1.679 2.939 ( 0.000 -2.482 -0.174) 2.488 3.024 ( 0.000 -4.529 0.467) 4.553 3.067 ( 0.000 -1.278 -3.796) 4.006 3.070 ( 0.000 0.075 3.260) 3.261 3.136 ( 0.000 0.685 -2.209) 2.313 3.575 ( 0.000 16.811 2.479) 16.993 3.663 ( 0.000 6.443 0.051) 6.443 3.664 ( 0.000 6.896 -0.108) 6.896 3.720 ( 0.000 14.274 -11.277) 18.191 3.738 ( 0.000 -4.976 3.209) 5.921 3.832 ( 0.000 0.113 -7.563) 7.563 3.984 ( 0.000 1.094 -0.325) 1.141 4.001 ( 0.000 -1.028 -1.096) 1.503 4.140 ( 0.000 -3.140 0.066) 3.140 4.141 ( 0.000 -3.127 -0.009) 3.127 4.193 ( 0.000 -1.040 0.545) 1.174 4.215 ( 0.000 0.867 -2.255) 2.416 5.038 ( 0.000 -2.195 3.921) 4.494 5.133 ( 0.000 -2.783 -4.622) 5.395 5.211 ( 0.000 -11.474 8.901) 14.522 5.274 ( 0.000 -5.516 0.612) 5.550 ======================= Grid point 71 (26/42) ======================= q-point: ( 0.20 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.422 ( 3.474 8.116 8.125) 11.998 0.474 ( 8.306 5.023 7.870) 12.497 0.622 ( 0.650 6.721 -8.680) 10.997 0.697 ( 6.380 3.269 -10.509) 12.721 0.887 ( 7.535 13.443 8.611) 17.653 0.948 ( -7.205 3.276 4.213) 8.966 0.991 ( -2.750 4.554 -0.175) 5.323 1.076 ( -5.141 1.732 -5.242) 7.544 1.195 ( 2.507 2.872 5.206) 6.452 1.278 ( 0.834 6.793 -0.492) 6.862 1.290 ( -1.651 2.582 -3.128) 4.379 1.335 ( 7.959 7.786 -5.794) 12.551 1.374 ( -3.874 6.391 1.415) 7.606 1.409 ( 0.240 4.909 -1.715) 5.205 1.524 ( 0.410 0.035 1.088) 1.163 1.554 ( 2.201 1.524 -1.879) 3.271 1.697 ( -4.462 0.606 3.364) 5.621 1.742 ( -6.645 2.425 -1.009) 7.146 1.858 ( -0.786 0.450 3.601) 3.713 1.912 ( 1.669 0.813 -0.525) 1.930 1.967 ( -0.077 3.114 4.329) 5.334 2.040 ( 2.304 -1.146 1.002) 2.761 2.064 ( 1.889 -1.621 -0.432) 2.527 2.098 ( 5.604 -1.391 1.100) 5.878 2.113 ( -1.084 0.266 -5.467) 5.580 2.133 ( 4.309 -0.484 -3.296) 5.446 2.284 ( -1.739 4.750 0.732) 5.111 2.301 ( -1.193 -0.504 0.189) 1.308 2.315 ( -0.060 7.653 -0.470) 7.668 2.334 ( -0.100 3.754 -1.302) 3.974 2.382 ( -2.106 4.506 2.469) 5.553 2.442 ( 0.522 3.494 -3.148) 4.732 2.502 ( -2.321 3.650 1.499) 4.578 2.523 ( -3.346 4.186 -0.191) 5.363 2.615 ( -2.400 2.255 2.353) 4.047 2.632 ( -4.173 2.667 0.810) 5.018 2.790 ( 2.026 -2.120 3.148) 4.302 2.865 ( 1.889 -2.227 -3.503) 4.561 2.929 ( -0.235 -3.278 0.617) 3.344 2.957 ( 1.158 -6.827 -1.564) 7.099 3.044 ( 1.593 -4.600 2.840) 5.636 3.067 ( 0.924 -2.695 3.235) 4.311 3.127 ( 2.431 -1.242 -3.509) 4.446 3.147 ( 1.953 -4.245 -2.866) 5.482 3.568 ( -1.815 13.355 1.332) 13.543 3.585 ( -4.278 9.473 0.243) 10.397 3.661 ( 0.104 7.790 0.511) 7.808 3.669 ( 0.048 9.091 0.328) 9.097 3.757 ( -1.275 -2.918 1.124) 3.377 3.854 ( 0.378 -0.620 -7.158) 7.195 4.034 ( 2.506 -0.056 -1.326) 2.836 4.051 ( 2.773 -1.242 -2.434) 3.893 4.119 ( -1.121 -1.931 0.302) 2.253 4.132 ( -0.062 -1.473 -1.151) 1.870 4.226 ( 3.101 -3.005 0.811) 4.393 4.269 ( 3.462 -2.356 -4.316) 6.013 5.021 ( -1.485 -2.461 4.305) 5.177 5.063 ( -5.146 -5.079 5.985) 9.386 5.181 ( -0.830 -3.436 0.314) 3.549 5.248 ( -2.484 -4.866 -1.730) 5.731 ======================= Grid point 72 (27/42) ======================= q-point: ( 0.40 0.08 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 8.184 5.074 2.516) 9.953 0.659 ( 5.221 3.088 -4.889) 7.791 0.709 ( 8.472 0.882 5.038) 9.896 0.756 ( -8.040 3.987 3.237) 9.541 0.813 ( -1.896 2.608 -2.564) 4.119 0.897 ( 4.011 5.658 -5.164) 8.647 0.954 ( -7.988 -1.779 -1.080) 8.255 0.996 ( -1.246 4.915 -2.928) 5.855 1.197 ( -2.623 5.230 0.454) 5.869 1.216 ( -4.204 6.371 -1.512) 7.781 1.318 ( 3.962 2.488 6.105) 7.692 1.398 ( 4.002 5.236 1.261) 6.710 1.425 ( 2.437 4.721 3.547) 6.388 1.493 ( 1.756 4.538 0.204) 4.870 1.549 ( 7.252 6.478 -3.328) 10.278 1.559 ( -2.358 3.070 -2.316) 4.511 1.635 ( -3.640 4.930 1.571) 6.326 1.665 ( -3.904 5.528 -0.267) 6.773 1.760 ( 0.193 3.569 3.049) 4.698 1.880 ( -6.435 3.129 -5.582) 9.075 2.026 ( 3.584 -0.986 3.946) 5.421 2.071 ( 0.266 -1.493 1.188) 1.927 2.108 ( 2.673 -2.333 -0.675) 3.611 2.126 ( 1.308 -1.799 -0.707) 2.334 2.181 ( 2.355 0.686 -0.478) 2.499 2.208 ( 0.883 0.806 -1.707) 2.084 2.262 ( -1.080 -0.964 0.893) 1.701 2.280 ( 0.529 1.304 -0.215) 1.424 2.316 ( -0.550 7.433 0.742) 7.490 2.344 ( 0.618 5.069 0.205) 5.111 2.366 ( 1.257 5.534 -0.501) 5.697 2.388 ( -3.627 3.998 -1.048) 5.499 2.449 ( -0.740 7.080 0.957) 7.182 2.474 ( -0.165 6.041 -1.795) 6.304 2.517 ( -5.110 6.553 1.130) 8.387 2.539 ( -4.641 5.798 -0.455) 7.441 2.857 ( 3.412 -1.821 2.558) 4.637 2.911 ( -1.173 -2.316 1.032) 2.794 2.928 ( 2.608 -4.272 -2.667) 5.671 2.970 ( -0.597 -6.779 -2.997) 7.436 3.077 ( 1.781 -9.096 2.562) 9.616 3.094 ( 0.428 -7.241 1.821) 7.478 3.162 ( 1.989 -5.557 0.088) 5.903 3.188 ( 0.205 -6.300 -1.104) 6.399 3.519 ( -1.603 9.018 0.678) 9.184 3.523 ( -1.611 8.671 0.295) 8.824 3.658 ( 0.446 9.412 0.763) 9.453 3.677 ( -0.759 10.049 -0.777) 10.108 3.773 ( 2.749 0.237 2.493) 3.719 3.831 ( -2.179 -0.498 -1.969) 2.979 4.050 ( 0.128 -0.605 0.399) 0.736 4.063 ( -1.012 -0.861 -0.262) 1.355 4.127 ( 1.235 -1.617 -1.446) 2.496 4.139 ( 0.154 -1.684 -1.982) 2.606 4.298 ( 2.740 -5.292 -1.711) 6.200 4.320 ( 0.818 -5.150 -4.146) 6.662 4.985 ( -1.240 -3.474 6.637) 7.593 4.990 ( -1.528 -2.643 5.433) 6.232 5.176 ( 0.316 -2.168 -2.585) 3.388 5.197 ( -1.792 -2.899 -3.052) 4.575 ======================= Grid point 75 (28/42) ======================= q-point: ( 0.00 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.594 ( 0.000 13.243 2.603) 13.497 0.689 ( 0.000 13.310 1.771) 13.427 0.738 ( 0.000 8.661 -6.165) 10.631 0.822 ( 0.000 11.489 -6.103) 13.009 1.082 ( 0.000 10.213 4.273) 11.071 1.101 ( 0.000 3.539 3.707) 5.126 1.163 ( 0.000 8.975 6.284) 10.956 1.226 ( 0.000 5.061 -0.872) 5.136 1.270 ( 0.000 7.427 1.787) 7.639 1.337 ( 0.000 3.727 -3.624) 5.199 1.369 ( 0.000 4.606 -1.069) 4.729 1.370 ( 0.000 5.577 -2.146) 5.976 1.484 ( 0.000 2.733 -0.014) 2.733 1.510 ( 0.000 6.465 -2.421) 6.903 1.676 ( 0.000 8.888 0.649) 8.912 1.683 ( 0.000 8.891 0.717) 8.919 1.773 ( 0.000 -3.184 4.713) 5.688 1.799 ( 0.000 2.829 0.430) 2.861 1.819 ( 0.000 -1.539 -1.176) 1.937 1.904 ( 0.000 -1.481 -4.103) 4.362 1.930 ( 0.000 -0.227 -0.204) 0.306 1.956 ( 0.000 -2.595 -1.458) 2.976 2.021 ( 0.000 2.076 1.485) 2.553 2.063 ( 0.000 2.540 -1.872) 3.155 2.144 ( 0.000 5.545 1.158) 5.664 2.159 ( 0.000 1.397 -0.533) 1.495 2.280 ( 0.000 -0.838 0.730) 1.112 2.291 ( 0.000 0.593 -0.392) 0.711 2.472 ( 0.000 5.663 0.978) 5.747 2.499 ( 0.000 1.309 -0.114) 1.314 2.503 ( 0.000 5.511 -1.651) 5.753 2.519 ( 0.000 3.281 -1.943) 3.813 2.592 ( 0.000 -0.510 0.960) 1.087 2.598 ( 0.000 5.473 0.694) 5.517 2.650 ( 0.000 0.657 2.161) 2.259 2.653 ( 0.000 2.660 2.013) 3.336 2.748 ( 0.000 1.371 3.304) 3.577 2.828 ( 0.000 -0.351 -3.813) 3.829 2.880 ( 0.000 -1.722 0.896) 1.941 2.917 ( 0.000 0.302 -1.764) 1.790 2.954 ( 0.000 -2.541 2.763) 3.754 3.051 ( 0.000 0.676 -5.625) 5.666 3.116 ( 0.000 3.719 3.885) 5.378 3.183 ( 0.000 3.164 -2.111) 3.804 3.579 ( 0.000 -9.916 1.828) 10.083 3.612 ( 0.000 -10.783 -0.987) 10.828 3.735 ( 0.000 -2.983 2.429) 3.847 3.800 ( 0.000 -7.381 -2.644) 7.840 3.820 ( 0.000 8.028 0.437) 8.040 3.832 ( 0.000 7.671 -0.601) 7.694 4.035 ( 0.000 2.948 0.234) 2.957 4.055 ( 0.000 -1.050 -1.092) 1.515 4.090 ( 0.000 0.776 0.151) 0.791 4.106 ( 0.000 1.407 -1.379) 1.970 4.177 ( 0.000 0.307 2.111) 2.133 4.281 ( 0.000 5.637 -9.706) 11.224 4.962 ( 0.000 -4.942 5.824) 7.638 5.053 ( 0.000 -4.861 -3.413) 5.940 5.057 ( 0.000 -4.291 7.297) 8.466 5.166 ( 0.000 -4.839 -2.431) 5.415 ======================= Grid point 76 (29/42) ======================= q-point: ( 0.20 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.614 ( 1.096 11.561 4.764) 12.552 0.675 ( 1.455 12.696 3.424) 13.230 0.784 ( 3.286 7.161 -7.863) 11.132 0.808 ( 0.643 10.405 -5.935) 11.995 1.037 ( -6.597 5.696 2.087) 8.962 1.069 ( -4.120 4.428 0.359) 6.059 1.133 ( -1.498 7.708 1.466) 7.987 1.171 ( -4.024 6.482 -0.683) 7.660 1.268 ( 1.993 4.499 4.364) 6.577 1.340 ( -1.520 2.435 -0.213) 2.879 1.420 ( 3.762 5.293 0.422) 6.508 1.460 ( 1.514 3.219 -0.015) 3.557 1.481 ( 0.186 5.742 1.384) 5.910 1.506 ( 3.000 4.819 1.017) 5.767 1.625 ( -0.848 8.804 -1.579) 8.984 1.670 ( -0.588 7.796 -4.275) 8.911 1.745 ( -0.963 4.028 2.360) 4.767 1.798 ( -2.149 5.094 -1.878) 5.839 1.860 ( 3.325 0.250 1.162) 3.531 1.890 ( 4.401 -2.968 -0.998) 5.401 1.996 ( 1.827 0.398 0.256) 1.887 2.017 ( 1.311 -2.173 -1.471) 2.934 2.073 ( 1.252 2.550 2.055) 3.506 2.110 ( 5.616 2.130 -0.570) 6.033 2.155 ( 0.239 3.579 -0.449) 3.615 2.174 ( 3.553 5.570 -1.010) 6.684 2.273 ( -0.998 -0.919 0.893) 1.624 2.286 ( -0.645 -0.676 -0.414) 1.022 2.458 ( -3.430 5.304 1.155) 6.421 2.477 ( -0.518 4.674 -0.672) 4.751 2.511 ( 1.429 2.992 -0.347) 3.333 2.519 ( 0.438 4.147 -0.749) 4.237 2.580 ( -1.433 2.840 2.028) 3.773 2.600 ( 0.207 2.206 0.001) 2.215 2.614 ( -1.477 2.161 1.043) 2.817 2.649 ( -0.509 1.745 -0.510) 1.888 2.762 ( 1.015 0.564 2.416) 2.680 2.828 ( -0.464 -1.335 -3.539) 3.810 2.895 ( 1.320 0.388 0.921) 1.655 2.908 ( -0.456 0.057 0.006) 0.459 2.984 ( 1.722 -2.117 3.002) 4.057 3.051 ( -3.347 -0.534 2.750) 4.364 3.070 ( -0.741 -0.028 -2.352) 2.466 3.144 ( -3.133 1.979 -4.185) 5.590 3.593 ( 0.602 -7.437 0.299) 7.467 3.599 ( -0.479 -7.223 -0.044) 7.239 3.729 ( -3.012 -3.769 1.220) 4.976 3.757 ( 0.734 -4.633 -0.656) 4.737 3.826 ( 0.181 8.733 1.078) 8.801 3.870 ( 1.780 4.419 -2.208) 5.251 4.040 ( 0.236 0.818 0.147) 0.864 4.054 ( -0.081 -0.656 -0.911) 1.125 4.102 ( 0.828 2.110 0.193) 2.275 4.119 ( 0.913 0.320 -1.397) 1.699 4.181 ( 0.436 -0.542 1.960) 2.079 4.260 ( -1.695 2.672 -6.740) 7.446 4.938 ( -1.909 -4.661 6.539) 8.254 4.982 ( -2.923 -3.281 2.457) 5.035 5.104 ( 1.201 -4.110 -0.589) 4.322 5.152 ( -1.098 -4.363 -2.565) 5.180 ======================= Grid point 77 (30/42) ======================= q-point: ( 0.40 0.17 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.681 ( 5.697 6.764 4.040) 9.722 0.751 ( 3.304 7.186 -0.527) 7.927 0.814 ( 1.974 8.245 0.815) 8.517 0.886 ( -5.287 8.569 0.682) 10.092 0.898 ( 2.011 6.107 -3.828) 7.482 0.943 ( -6.310 4.276 -3.597) 8.428 1.050 ( -1.354 6.393 0.605) 6.563 1.114 ( -3.069 5.896 -3.781) 7.647 1.276 ( -1.755 3.546 1.714) 4.312 1.302 ( -3.250 3.497 -0.535) 4.804 1.384 ( 1.472 3.230 5.876) 6.865 1.446 ( -2.760 2.315 2.045) 4.143 1.565 ( 6.633 2.596 0.923) 7.182 1.617 ( 2.993 2.112 -2.797) 4.609 1.655 ( -0.398 7.389 -0.448) 7.413 1.663 ( -0.219 5.511 -0.418) 5.531 1.763 ( 1.227 8.568 1.545) 8.793 1.824 ( 3.983 11.770 -2.645) 12.704 1.866 ( -0.103 5.321 2.092) 5.719 1.953 ( -0.964 3.417 -4.017) 5.361 2.026 ( 2.561 -2.716 1.131) 3.900 2.057 ( 0.590 -2.667 -1.820) 3.283 2.085 ( 0.895 5.267 1.490) 5.547 2.119 ( -2.314 5.232 -1.292) 5.865 2.214 ( 0.024 1.365 0.570) 1.479 2.223 ( 2.328 3.125 1.235) 4.088 2.251 ( -0.445 0.006 0.524) 0.688 2.283 ( -0.507 1.141 -0.916) 1.549 2.424 ( 1.487 2.172 2.086) 3.359 2.456 ( -0.276 1.721 -0.543) 1.825 2.512 ( -1.823 2.977 0.921) 3.610 2.528 ( -1.286 7.302 -1.058) 7.489 2.569 ( 2.012 4.814 1.688) 5.484 2.603 ( 1.053 7.261 0.067) 7.337 2.617 ( -0.072 5.319 -0.029) 5.320 2.639 ( -0.668 2.566 -1.599) 3.096 2.790 ( 1.690 -2.768 0.639) 3.306 2.814 ( -0.550 -3.145 -1.469) 3.514 2.891 ( -0.965 0.346 0.473) 1.129 2.900 ( -1.662 0.560 0.134) 1.759 2.982 ( -0.419 -1.325 2.735) 3.068 3.001 ( -1.291 -2.887 1.837) 3.657 3.059 ( 0.679 -4.432 -0.979) 4.589 3.093 ( -1.748 -2.666 -3.072) 4.428 3.583 ( 0.057 -2.601 0.670) 2.686 3.599 ( -0.997 -1.438 -0.594) 1.848 3.706 ( 1.240 -6.432 0.860) 6.606 3.745 ( -1.661 -5.017 -2.132) 5.699 3.857 ( 2.010 6.776 0.922) 7.128 3.885 ( -0.368 6.147 -1.451) 6.326 4.044 ( 0.226 0.206 0.303) 0.431 4.051 ( -0.314 -0.041 -0.195) 0.372 4.117 ( 0.595 1.753 -0.383) 1.891 4.127 ( -0.253 0.736 -1.246) 1.469 4.199 ( 1.152 -2.878 0.739) 3.187 4.225 ( -1.397 -2.490 -1.950) 3.457 4.912 ( -0.113 -3.358 4.858) 5.906 4.932 ( -1.795 -2.958 2.759) 4.425 5.118 ( 0.383 -3.454 -1.863) 3.943 5.130 ( -0.842 -3.616 -2.374) 4.406 ======================= Grid point 80 (31/42) ======================= q-point: ( 0.00 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.869 ( 0.000 13.983 -0.179) 13.984 0.904 ( 0.000 10.637 -3.448) 11.181 0.992 ( 0.000 13.737 2.347) 13.936 1.059 ( 0.000 11.788 -3.465) 12.287 1.169 ( 0.000 3.680 4.018) 5.448 1.216 ( 0.000 5.839 -0.821) 5.896 1.294 ( 0.000 1.596 -0.589) 1.701 1.302 ( 0.000 4.593 1.498) 4.831 1.380 ( 0.000 3.336 -2.285) 4.044 1.390 ( 0.000 1.361 -1.087) 1.742 1.457 ( 0.000 4.689 3.321) 5.747 1.499 ( 0.000 2.921 -0.369) 2.944 1.600 ( 0.000 2.057 3.861) 4.375 1.630 ( 0.000 10.686 1.768) 10.832 1.679 ( 0.000 -4.079 0.564) 4.118 1.683 ( 0.000 -3.329 -0.587) 3.381 1.859 ( 0.000 2.138 -0.210) 2.148 1.861 ( 0.000 4.763 1.290) 4.935 1.913 ( 0.000 -0.659 -0.324) 0.734 1.916 ( 0.000 3.987 -3.366) 5.218 1.938 ( 0.000 1.366 -1.579) 2.088 1.945 ( 0.000 11.415 -5.349) 12.606 2.064 ( 0.000 0.949 2.364) 2.547 2.117 ( 0.000 1.947 -2.177) 2.921 2.217 ( 0.000 4.254 3.528) 5.527 2.247 ( 0.000 4.659 0.737) 4.717 2.289 ( 0.000 1.200 2.958) 3.192 2.343 ( 0.000 3.224 -1.903) 3.744 2.456 ( 0.000 -1.221 -0.714) 1.414 2.463 ( 0.000 -2.903 -1.659) 3.344 2.574 ( 0.000 -1.248 1.408) 1.881 2.604 ( 0.000 0.008 -0.690) 0.690 2.619 ( 0.000 6.766 1.064) 6.849 2.661 ( 0.000 -1.663 2.900) 3.343 2.661 ( 0.000 4.569 -3.061) 5.499 2.715 ( 0.000 -0.188 -1.880) 1.889 2.783 ( 0.000 -1.027 0.756) 1.275 2.791 ( 0.000 3.028 -0.072) 3.029 2.943 ( 0.000 1.874 2.977) 3.518 2.947 ( 0.000 5.190 3.787) 6.425 2.974 ( 0.000 3.860 -1.261) 4.061 3.087 ( 0.000 1.555 -6.591) 6.772 3.179 ( 0.000 0.748 3.428) 3.509 3.238 ( 0.000 1.188 -1.563) 1.963 3.369 ( 0.000 -9.003 0.600) 9.023 3.381 ( 0.000 -9.914 -0.405) 9.922 3.587 ( 0.000 -8.905 0.903) 8.950 3.610 ( 0.000 -10.005 -1.006) 10.055 3.972 ( 0.000 7.068 0.423) 7.080 3.982 ( 0.000 6.986 -0.456) 7.001 4.015 ( 0.000 -1.681 0.136) 1.686 4.019 ( 0.000 -1.585 -0.182) 1.596 4.122 ( 0.000 -0.086 -0.269) 0.283 4.123 ( 0.000 0.335 -0.279) 0.436 4.263 ( 0.000 6.118 3.413) 7.005 4.378 ( 0.000 3.386 -7.350) 8.093 4.878 ( 0.000 -3.207 5.544) 6.405 4.963 ( 0.000 -3.896 -2.675) 4.726 4.992 ( 0.000 -2.795 4.154) 5.007 5.078 ( 0.000 -4.215 -2.975) 5.159 ======================= Grid point 81 (32/42) ======================= q-point: ( 0.20 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.866 ( -1.211 13.093 0.676) 13.167 0.911 ( 0.096 10.447 -2.288) 10.695 0.980 ( 1.217 12.478 0.825) 12.565 1.032 ( -1.299 10.932 -2.653) 11.324 1.152 ( -2.378 5.017 0.771) 5.606 1.165 ( -4.514 6.113 -0.961) 7.660 1.256 ( -4.746 3.970 1.255) 6.314 1.269 ( -2.461 4.923 1.481) 5.699 1.345 ( 0.490 2.772 1.725) 3.302 1.385 ( -0.138 2.435 -0.287) 2.455 1.493 ( -0.452 1.047 2.729) 2.958 1.502 ( 1.233 3.681 -0.167) 3.886 1.540 ( -2.062 2.307 0.067) 3.095 1.606 ( -1.861 -0.086 -3.857) 4.283 1.739 ( 1.947 2.298 2.020) 3.626 1.773 ( 2.216 -0.349 -0.374) 2.275 1.824 ( 2.168 4.010 1.307) 4.742 1.856 ( 1.710 2.576 0.185) 3.098 1.904 ( 1.299 3.320 -0.810) 3.657 1.929 ( 3.096 4.842 -1.525) 5.946 2.001 ( 3.787 0.344 -1.418) 4.058 2.033 ( 3.183 5.209 -3.841) 7.213 2.128 ( 4.086 2.714 2.983) 5.741 2.167 ( 4.394 3.595 0.052) 5.677 2.232 ( 1.765 3.944 2.826) 5.163 2.267 ( 1.834 1.434 0.628) 2.412 2.293 ( -1.121 3.017 -0.513) 3.259 2.303 ( -0.397 2.625 -0.734) 2.754 2.440 ( -1.568 -1.519 1.425) 2.606 2.494 ( 0.692 -1.423 -3.098) 3.479 2.555 ( -2.534 1.033 1.168) 2.975 2.578 ( -1.480 0.876 -0.553) 1.807 2.636 ( 1.436 4.646 1.276) 5.027 2.653 ( 0.375 0.486 2.056) 2.146 2.669 ( 0.220 3.571 -1.825) 4.016 2.714 ( -0.080 1.251 -2.813) 3.080 2.783 ( 0.412 -1.075 0.635) 1.315 2.793 ( 0.233 2.054 -0.145) 2.072 2.929 ( -1.435 -0.101 2.597) 2.969 2.952 ( 0.489 2.230 4.100) 4.693 2.971 ( -0.510 1.607 -1.270) 2.111 3.043 ( -3.813 2.455 -1.736) 4.855 3.139 ( -2.805 4.632 0.911) 5.491 3.198 ( -3.547 3.143 -3.046) 5.634 3.388 ( 1.845 -12.186 0.065) 12.325 3.399 ( 1.958 -12.300 -0.578) 12.468 3.590 ( -1.246 -6.740 0.216) 6.857 3.597 ( -0.188 -7.346 -0.210) 7.351 3.980 ( -0.006 6.276 0.334) 6.285 3.990 ( 0.995 5.374 -0.484) 5.487 4.027 ( 1.128 -0.706 0.261) 1.356 4.035 ( 1.679 -0.218 -0.383) 1.736 4.118 ( -0.352 -0.192 -0.087) 0.410 4.120 ( -0.361 -0.299 -0.234) 0.524 4.259 ( -0.444 5.755 2.333) 6.226 4.335 ( -3.574 3.424 -4.762) 6.869 4.865 ( -0.831 -2.616 4.965) 5.673 4.921 ( -2.180 -2.716 0.201) 3.488 5.027 ( 1.477 -3.574 0.314) 3.880 5.071 ( -0.608 -3.992 -2.509) 4.754 ======================= Grid point 82 (33/42) ======================= q-point: ( 0.40 0.25 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.846 ( 0.842 9.782 2.613) 10.160 0.896 ( -2.357 7.194 -1.367) 7.693 1.006 ( 1.294 10.235 2.077) 10.524 1.064 ( 1.108 9.903 -1.250) 10.042 1.069 ( -3.017 8.125 -2.350) 8.980 1.088 ( -1.122 10.333 -2.043) 10.593 1.173 ( -0.857 6.353 1.091) 6.503 1.222 ( -2.517 5.120 -2.463) 6.215 1.351 ( -1.335 3.764 2.443) 4.682 1.373 ( -2.061 3.512 0.386) 4.091 1.435 ( 0.576 1.990 3.090) 3.720 1.479 ( -2.346 0.955 1.324) 2.858 1.599 ( 5.255 1.005 -0.510) 5.374 1.622 ( 2.197 0.273 -1.828) 2.871 1.696 ( -3.080 -0.085 -0.190) 3.087 1.729 ( -4.809 -1.196 -2.711) 5.648 1.916 ( 3.868 0.954 1.675) 4.321 1.941 ( 2.116 4.211 2.714) 5.438 1.965 ( 3.987 0.412 -2.131) 4.540 2.021 ( 0.155 1.735 -4.247) 4.591 2.042 ( 4.245 6.042 1.724) 7.582 2.087 ( 1.806 5.829 -2.403) 6.559 2.199 ( 0.157 1.386 2.528) 2.887 2.223 ( -2.127 1.697 0.130) 2.724 2.244 ( 3.307 4.518 2.373) 6.081 2.295 ( 3.723 6.020 -1.034) 7.153 2.309 ( 0.922 4.518 1.569) 4.871 2.356 ( -0.097 5.973 -1.626) 6.191 2.399 ( -0.206 -2.912 3.307) 4.412 2.458 ( -3.255 0.710 0.591) 3.383 2.501 ( 0.118 -1.396 -0.692) 1.562 2.547 ( -2.253 -0.894 -3.215) 4.026 2.659 ( 1.022 0.743 -0.260) 1.290 2.669 ( 0.072 1.337 -0.252) 1.362 2.679 ( 0.810 1.959 0.644) 2.216 2.706 ( -1.289 0.799 -2.292) 2.749 2.809 ( 1.845 2.236 1.367) 3.205 2.817 ( 2.431 1.836 0.390) 3.071 2.886 ( -2.064 -2.026 2.067) 3.555 2.919 ( -4.145 0.111 -0.630) 4.194 2.965 ( 0.667 -0.440 2.823) 2.934 2.982 ( -1.111 1.366 2.131) 2.764 3.096 ( -0.825 8.557 -1.583) 8.741 3.119 ( -3.004 5.727 -2.899) 7.087 3.439 ( 2.405 -15.133 -0.360) 15.327 3.450 ( 1.889 -15.970 -1.330) 16.136 3.557 ( -1.033 -1.811 0.334) 2.112 3.574 ( -1.869 -4.162 -1.160) 4.707 3.987 ( 0.619 4.623 0.459) 4.687 3.998 ( -0.192 3.668 -0.489) 3.705 4.062 ( 1.913 1.569 0.631) 2.553 4.076 ( 1.391 2.457 -0.575) 2.881 4.106 ( -0.844 -1.505 0.030) 1.726 4.108 ( -0.683 -1.188 -0.070) 1.372 4.246 ( -0.508 4.756 0.558) 4.815 4.261 ( -2.447 3.711 -0.718) 4.503 4.859 ( 0.420 -1.917 2.999) 3.585 4.881 ( -1.519 -2.052 1.155) 2.802 5.047 ( 0.533 -3.586 -1.038) 3.771 5.057 ( -0.566 -3.678 -1.733) 4.105 ======================= Grid point 85 (34/42) ======================= q-point: ( 0.00 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( 0.000 11.161 -0.123) 11.162 1.137 ( 0.000 12.561 -1.116) 12.611 1.230 ( 0.000 8.415 1.781) 8.601 1.248 ( 0.000 4.639 3.107) 5.583 1.271 ( 0.000 9.121 -1.704) 9.279 1.298 ( 0.000 -0.785 0.902) 1.196 1.318 ( 0.000 3.873 -2.552) 4.638 1.342 ( 0.000 -0.232 -3.761) 3.768 1.408 ( 0.000 1.377 2.537) 2.887 1.460 ( 0.000 3.963 -1.279) 4.165 1.512 ( 0.000 -1.295 2.446) 2.768 1.535 ( 0.000 2.670 1.358) 2.995 1.593 ( 0.000 -0.857 1.008) 1.322 1.612 ( 0.000 0.331 -1.338) 1.379 1.665 ( 0.000 0.911 0.751) 1.181 1.721 ( 0.000 -1.274 -4.701) 4.870 1.886 ( 0.000 -1.390 2.445) 2.813 1.940 ( 0.000 4.137 1.340) 4.348 1.949 ( 0.000 -1.031 0.881) 1.356 1.958 ( 0.000 3.435 -3.031) 4.581 2.039 ( 0.000 6.020 3.432) 6.930 2.079 ( 0.000 5.784 3.796) 6.918 2.108 ( 0.000 -0.969 -2.508) 2.689 2.191 ( 0.000 8.676 -5.501) 10.273 2.279 ( 0.000 0.063 2.747) 2.748 2.322 ( 0.000 2.966 0.397) 2.993 2.326 ( 0.000 3.946 1.291) 4.152 2.344 ( 0.000 -1.083 -2.068) 2.335 2.434 ( 0.000 0.133 1.530) 1.536 2.506 ( 0.000 3.155 -4.187) 5.242 2.547 ( 0.000 -4.098 1.146) 4.255 2.577 ( 0.000 -3.229 -1.293) 3.478 2.611 ( 0.000 0.392 1.388) 1.443 2.627 ( 0.000 -1.864 0.074) 1.865 2.750 ( 0.000 5.488 0.855) 5.555 2.773 ( 0.000 4.580 -1.241) 4.745 2.827 ( 0.000 2.551 1.343) 2.883 2.858 ( 0.000 1.681 -1.489) 2.246 2.942 ( 0.000 -2.679 1.965) 3.322 2.975 ( 0.000 -4.010 -0.700) 4.071 2.995 ( 0.000 -5.322 0.502) 5.346 3.013 ( 0.000 -8.507 -1.105) 8.578 3.081 ( 0.000 -3.159 5.153) 6.045 3.197 ( 0.000 -1.241 -4.905) 5.059 3.337 ( 0.000 3.028 0.967) 3.178 3.358 ( 0.000 3.489 -0.735) 3.566 3.465 ( 0.000 -2.104 0.153) 2.110 3.467 ( 0.000 -3.013 -0.060) 3.014 3.993 ( 0.000 -0.356 0.235) 0.426 3.999 ( 0.000 -0.291 -0.274) 0.399 4.103 ( 0.000 6.096 0.505) 6.117 4.109 ( 0.000 4.614 -0.108) 4.615 4.115 ( 0.000 -0.514 0.166) 0.540 4.126 ( 0.000 1.098 -0.666) 1.284 4.352 ( 0.000 2.634 1.890) 3.242 4.413 ( 0.000 0.255 -3.608) 3.617 4.835 ( 0.000 -1.176 3.910) 4.083 4.902 ( 0.000 -2.173 -2.181) 3.079 4.941 ( 0.000 -2.341 2.356) 3.322 4.996 ( 0.000 -4.000 -2.254) 4.591 ======================= Grid point 86 (35/42) ======================= q-point: ( 0.20 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.110 ( -2.300 9.121 -0.587) 9.425 1.114 ( -2.684 11.131 -0.935) 11.488 1.193 ( -2.666 5.534 1.305) 6.280 1.212 ( -0.049 7.906 0.392) 7.916 1.262 ( 0.479 6.403 1.440) 6.581 1.290 ( -0.331 6.209 -0.749) 6.262 1.334 ( 0.029 3.894 -0.304) 3.906 1.349 ( -2.607 4.094 0.573) 4.888 1.392 ( 0.281 1.877 -0.193) 1.907 1.440 ( -1.286 3.354 -2.044) 4.133 1.500 ( -0.155 -0.273 1.482) 1.515 1.540 ( -0.754 0.207 -2.229) 2.362 1.592 ( 0.179 3.296 1.644) 3.687 1.615 ( 1.199 0.859 -0.350) 1.516 1.708 ( 2.372 -1.726 1.588) 3.336 1.745 ( -0.656 -0.665 -1.869) 2.089 1.828 ( -1.276 -1.450 2.947) 3.524 1.914 ( -1.452 -0.292 -4.432) 4.673 1.958 ( 2.061 0.713 0.254) 2.196 1.976 ( 1.308 1.082 -0.925) 1.933 2.065 ( 2.042 4.775 2.536) 5.779 2.113 ( 2.837 1.449 0.088) 3.187 2.175 ( 2.692 2.604 2.274) 4.382 2.213 ( 0.777 -0.312 0.079) 0.841 2.271 ( -2.431 -0.956 1.531) 3.027 2.322 ( 3.331 3.527 -1.133) 4.982 2.350 ( 2.536 3.059 -1.216) 4.155 2.371 ( 2.545 5.822 -1.568) 6.544 2.425 ( -1.588 -1.373 2.208) 3.047 2.488 ( 0.632 -1.104 -2.604) 2.898 2.557 ( -2.003 -0.074 1.568) 2.545 2.582 ( -0.773 -0.331 -1.213) 1.476 2.621 ( 1.123 -1.741 0.709) 2.190 2.654 ( 2.618 -0.833 -1.859) 3.317 2.750 ( -0.849 4.913 0.491) 5.010 2.762 ( -1.444 3.650 -0.654) 3.980 2.827 ( 0.696 2.058 1.474) 2.626 2.857 ( 0.354 1.969 -0.515) 2.066 2.873 ( -3.933 -2.302 1.404) 4.768 2.903 ( -2.376 -4.804 -1.223) 5.498 3.004 ( -0.565 -1.783 3.347) 3.834 3.065 ( -0.866 -4.100 -0.452) 4.215 3.082 ( 1.513 -11.509 1.730) 11.736 3.172 ( -1.949 -4.534 -4.354) 6.581 3.290 ( -2.096 5.568 0.847) 6.009 3.311 ( -2.007 6.309 -0.837) 6.673 3.517 ( 2.789 -0.972 0.192) 2.959 3.521 ( 3.007 -0.834 -0.094) 3.122 4.004 ( 0.948 -0.307 0.281) 1.036 4.010 ( 0.993 -0.241 -0.282) 1.060 4.096 ( -1.026 2.878 0.050) 3.056 4.100 ( -0.994 2.011 -0.159) 2.249 4.127 ( 1.539 3.139 0.127) 3.499 4.130 ( 0.423 2.334 -0.122) 2.375 4.342 ( -0.943 2.403 1.049) 2.786 4.377 ( -3.015 0.714 -2.083) 3.733 4.832 ( -0.147 -0.806 3.245) 3.347 4.879 ( -1.407 -1.453 -0.616) 2.114 4.962 ( 1.113 -2.937 0.415) 3.168 4.993 ( -0.300 -3.814 -1.782) 4.220 ======================= Grid point 87 (36/42) ======================= q-point: ( 0.40 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 91 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( -1.910 8.512 0.816) 8.762 1.052 ( -2.071 10.036 0.443) 10.257 1.176 ( 0.530 6.658 -0.311) 6.687 1.205 ( -1.509 5.573 -2.666) 6.360 1.270 ( -0.419 9.772 1.031) 9.835 1.290 ( -1.986 6.526 0.205) 6.825 1.313 ( 2.184 8.813 0.132) 9.081 1.324 ( 1.389 5.306 0.113) 5.486 1.402 ( 0.551 1.652 1.720) 2.447 1.444 ( -0.792 3.285 0.707) 3.452 1.466 ( -1.487 0.459 -0.776) 1.739 1.500 ( -2.616 2.037 -1.436) 3.613 1.618 ( 2.723 1.519 0.698) 3.195 1.643 ( 1.786 1.264 -0.864) 2.352 1.688 ( -3.132 0.042 -0.314) 3.148 1.695 ( -2.914 0.512 -0.692) 3.038 1.889 ( 4.540 -2.374 2.497) 5.699 1.941 ( 0.734 -1.153 -0.816) 1.591 1.991 ( 3.568 -1.669 0.019) 3.939 2.040 ( 2.384 -1.538 -3.751) 4.703 2.092 ( -0.050 -0.469 -0.301) 0.560 2.101 ( -3.010 -1.041 -0.759) 3.274 2.196 ( 0.222 -2.157 1.655) 2.728 2.215 ( -0.999 -1.865 -0.127) 2.120 2.280 ( 2.957 -0.206 5.494) 6.243 2.341 ( -2.432 -2.970 4.130) 5.638 2.424 ( 3.946 5.503 1.270) 6.889 2.428 ( 3.658 0.464 -2.775) 4.615 2.460 ( 2.542 1.747 -2.099) 3.731 2.483 ( -1.127 2.525 -2.489) 3.721 2.516 ( -1.785 2.912 -0.339) 3.433 2.533 ( -2.887 0.798 -0.986) 3.153 2.614 ( -0.301 -2.261 0.756) 2.403 2.662 ( -3.011 -0.260 -3.177) 4.385 2.728 ( -0.372 2.393 0.302) 2.441 2.732 ( -0.517 2.706 -0.025) 2.755 2.843 ( 1.132 -0.026 2.870) 3.086 2.858 ( 0.439 1.301 2.035) 2.455 2.883 ( 3.045 3.567 -0.173) 4.693 2.906 ( 1.742 -0.310 -1.789) 2.516 2.970 ( -2.194 -0.562 2.304) 3.231 2.993 ( -4.535 -0.640 1.244) 4.746 3.102 ( 0.363 -15.973 -0.879) 16.001 3.125 ( -2.019 -13.039 -2.329) 13.398 3.285 ( 0.932 9.328 -0.153) 9.375 3.297 ( -0.042 9.483 -0.966) 9.532 3.556 ( 0.898 1.058 0.131) 1.394 3.560 ( 0.653 0.910 -0.156) 1.131 4.031 ( 1.539 0.292 0.297) 1.594 4.037 ( 1.405 0.532 -0.241) 1.521 4.069 ( -1.587 0.077 0.132) 1.594 4.071 ( -1.431 0.704 -0.039) 1.595 4.147 ( 1.111 3.357 0.427) 3.561 4.158 ( 0.639 3.474 -0.566) 3.577 4.315 ( -1.480 1.756 0.045) 2.297 4.317 ( -1.504 1.785 -0.060) 2.335 4.835 ( 0.540 -0.495 1.806) 1.949 4.853 ( -1.029 -0.778 0.424) 1.358 4.978 ( 0.426 -3.269 -0.588) 3.348 4.985 ( -0.338 -3.495 -1.105) 3.681 ======================= Grid point 90 (37/42) ======================= q-point: ( 0.00 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.245 ( 0.000 -1.051 1.720) 2.016 1.295 ( 0.000 -2.423 -2.525) 3.499 1.309 ( 0.000 2.329 0.521) 2.387 1.324 ( 0.000 3.043 -0.603) 3.102 1.328 ( 0.000 6.215 1.271) 6.344 1.365 ( 0.000 2.057 -1.910) 2.806 1.377 ( 0.000 4.947 3.634) 6.138 1.447 ( 0.000 8.386 -1.793) 8.576 1.450 ( 0.000 -0.860 -0.869) 1.223 1.455 ( 0.000 3.441 -0.969) 3.575 1.573 ( 0.000 3.719 0.322) 3.733 1.579 ( 0.000 2.263 0.546) 2.328 1.610 ( 0.000 1.421 1.196) 1.857 1.637 ( 0.000 0.860 -1.272) 1.536 1.680 ( 0.000 1.107 -0.541) 1.232 1.687 ( 0.000 -1.008 -1.252) 1.608 1.841 ( 0.000 -3.625 2.876) 4.627 1.851 ( 0.000 -6.564 3.138) 7.276 2.016 ( 0.000 1.872 -2.691) 3.278 2.017 ( 0.000 1.672 -1.723) 2.401 2.100 ( 0.000 2.988 1.688) 3.432 2.144 ( 0.000 5.916 -2.069) 6.268 2.209 ( 0.000 3.019 2.804) 4.120 2.267 ( 0.000 0.577 -2.582) 2.646 2.293 ( 0.000 2.006 2.138) 2.932 2.334 ( 0.000 0.144 -0.791) 0.804 2.393 ( 0.000 2.035 -0.158) 2.041 2.408 ( 0.000 3.825 -1.753) 4.207 2.423 ( 0.000 -3.865 1.966) 4.336 2.450 ( 0.000 -6.420 -0.655) 6.453 2.505 ( 0.000 4.404 1.554) 4.670 2.551 ( 0.000 2.183 -2.009) 2.967 2.647 ( 0.000 2.110 1.719) 2.722 2.679 ( 0.000 2.324 -1.117) 2.578 2.732 ( 0.000 -7.597 0.728) 7.632 2.756 ( 0.000 -7.133 -1.164) 7.227 2.790 ( 0.000 -6.340 0.246) 6.344 2.798 ( 0.000 -7.422 -0.559) 7.443 2.861 ( 0.000 -0.168 0.398) 0.432 2.864 ( 0.000 -1.389 -0.147) 1.397 2.955 ( 0.000 4.687 2.885) 5.504 3.007 ( 0.000 3.774 -1.739) 4.156 3.080 ( 0.000 0.190 2.693) 2.700 3.152 ( 0.000 -3.628 -3.398) 4.971 3.406 ( 0.000 3.356 1.081) 3.526 3.430 ( 0.000 3.289 -0.980) 3.431 3.463 ( 0.000 0.846 0.550) 1.009 3.474 ( 0.000 1.358 -0.417) 1.421 4.005 ( 0.000 1.514 0.191) 1.526 4.010 ( 0.000 1.369 -0.266) 1.395 4.092 ( 0.000 -1.669 0.269) 1.690 4.098 ( 0.000 -1.878 -0.202) 1.889 4.221 ( 0.000 5.565 0.324) 5.575 4.230 ( 0.000 5.360 -0.416) 5.376 4.369 ( 0.000 -0.796 0.787) 1.120 4.392 ( 0.000 -2.323 -1.151) 2.592 4.830 ( 0.000 0.594 2.136) 2.217 4.874 ( 0.000 -0.819 -1.634) 1.828 4.901 ( 0.000 -1.575 0.888) 1.808 4.922 ( 0.000 -3.279 -0.884) 3.396 ======================= Grid point 91 (38/42) ======================= q-point: ( 0.20 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( -1.662 2.950 1.791) 3.830 1.268 ( -1.337 2.663 -1.837) 3.501 1.291 ( -0.695 3.040 0.509) 3.159 1.302 ( -1.089 3.766 -0.379) 3.939 1.337 ( -0.840 2.409 1.001) 2.740 1.366 ( 0.950 -1.139 -2.054) 2.534 1.405 ( 1.388 3.406 1.036) 3.821 1.441 ( 0.056 5.542 -1.551) 5.755 1.469 ( 0.363 3.854 0.531) 3.907 1.485 ( 1.137 2.080 -0.816) 2.507 1.535 ( -2.512 3.523 0.920) 4.424 1.562 ( -0.549 1.719 -1.139) 2.134 1.636 ( 2.109 2.066 0.658) 3.025 1.649 ( 1.490 2.856 -0.205) 3.228 1.693 ( 1.818 0.636 2.491) 3.149 1.739 ( 2.122 -0.627 -1.728) 2.808 1.801 ( -0.586 -2.145 3.477) 4.128 1.875 ( -0.031 -4.682 -1.985) 5.086 1.966 ( -1.932 1.968 0.555) 2.813 2.004 ( -1.794 2.242 -1.956) 3.474 2.109 ( -1.310 1.271 1.252) 2.214 2.128 ( 0.480 -0.625 -0.005) 0.788 2.204 ( -2.835 0.781 0.064) 2.941 2.212 ( -4.563 0.657 -1.330) 4.798 2.257 ( -1.250 0.026 2.528) 2.821 2.325 ( -0.195 -1.472 -3.105) 3.442 2.348 ( -2.427 -4.486 2.531) 5.694 2.395 ( -1.425 -4.134 -1.353) 4.577 2.461 ( 4.637 4.626 0.754) 6.593 2.494 ( 3.535 1.690 -1.952) 4.377 2.548 ( 0.029 0.871 0.197) 0.894 2.555 ( -1.766 -0.536 -0.072) 1.847 2.652 ( 0.796 3.246 3.190) 4.621 2.702 ( 2.082 -1.088 -0.381) 2.380 2.724 ( -0.454 -4.828 -0.270) 4.856 2.733 ( -1.091 -1.978 -2.140) 3.111 2.795 ( 0.798 -7.207 -0.055) 7.251 2.798 ( 1.233 -6.847 -0.060) 6.958 2.857 ( -0.382 0.412 0.494) 0.748 2.862 ( 0.294 0.289 -0.379) 0.560 2.955 ( -0.179 3.950 2.299) 4.574 2.992 ( -1.469 3.314 -0.683) 3.689 3.064 ( -1.584 0.519 1.915) 2.539 3.124 ( -2.806 -2.717 -2.927) 4.881 3.410 ( 1.141 5.315 1.020) 5.531 3.434 ( 0.962 5.117 -1.017) 5.305 3.514 ( 3.401 -0.149 0.432) 3.432 3.523 ( 3.185 0.238 -0.349) 3.212 4.014 ( 0.820 1.373 0.204) 1.613 4.019 ( 0.837 1.209 -0.268) 1.495 4.093 ( -0.127 -1.271 0.198) 1.293 4.097 ( -0.177 -1.436 -0.153) 1.455 4.220 ( -0.145 4.804 0.038) 4.807 4.221 ( -0.622 4.916 -0.044) 4.955 4.355 ( -1.244 -0.959 0.316) 1.602 4.365 ( -2.197 -1.806 -0.569) 2.900 4.832 ( 0.203 0.767 1.736) 1.909 4.863 ( -0.667 -0.142 -0.800) 1.051 4.911 ( 0.525 -2.228 0.095) 2.291 4.922 ( -0.029 -3.148 -0.684) 3.222 ======================= Grid point 92 (39/42) ======================= q-point: ( 0.40 0.42 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 90 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.209 ( 0.366 7.264 0.764) 7.313 1.230 ( -1.549 6.801 -0.933) 7.037 1.281 ( -0.198 3.795 -0.539) 3.838 1.290 ( -0.565 2.752 -1.422) 3.149 1.342 ( 1.583 0.498 2.190) 2.748 1.384 ( -0.474 1.340 -0.454) 1.492 1.410 ( -0.510 1.094 -0.010) 1.207 1.425 ( -1.404 2.369 -0.411) 2.784 1.473 ( 1.402 4.056 -0.426) 4.312 1.478 ( 0.608 3.901 -0.158) 3.952 1.516 ( -1.411 2.433 0.927) 2.961 1.532 ( -2.248 0.754 -0.498) 2.423 1.676 ( 2.309 5.181 1.170) 5.792 1.696 ( 2.161 4.484 -0.617) 5.016 1.735 ( -0.242 3.767 0.821) 3.863 1.751 ( -1.173 3.208 -0.565) 3.462 1.837 ( 4.756 -2.207 2.682) 5.889 1.900 ( 3.956 -3.565 -2.193) 5.759 1.945 ( -2.307 -0.947 1.047) 2.705 1.983 ( 1.377 -2.460 -1.789) 3.339 2.038 ( -5.462 -3.251 1.656) 6.568 2.075 ( -6.444 -2.646 -1.863) 7.211 2.138 ( 0.120 -4.221 -0.215) 4.228 2.145 ( -1.031 -4.968 -0.444) 5.093 2.273 ( 0.916 -0.259 2.942) 3.092 2.290 ( -1.047 -1.455 3.031) 3.522 2.357 ( 1.024 -4.057 -3.038) 5.171 2.373 ( -0.672 -4.739 -2.704) 5.497 2.472 ( -1.765 -0.944 0.741) 2.135 2.484 ( -2.542 -1.277 -0.231) 2.854 2.570 ( 3.735 3.049 1.414) 5.024 2.607 ( 1.567 0.496 -1.154) 2.008 2.651 ( 0.999 2.476 1.159) 2.911 2.689 ( -1.282 -0.927 -1.029) 1.887 2.727 ( 0.026 -2.564 0.263) 2.578 2.740 ( -0.656 0.320 -1.556) 1.719 2.835 ( 1.632 -3.442 0.790) 3.890 2.843 ( 1.387 -4.088 0.331) 4.330 2.863 ( 1.615 0.366 0.946) 1.907 2.881 ( 0.937 -0.062 -0.906) 1.305 2.961 ( 1.249 2.203 0.572) 2.596 2.961 ( 0.209 3.385 0.558) 3.437 3.013 ( -3.037 1.324 0.498) 3.351 3.038 ( -4.774 -0.480 -1.290) 4.969 3.447 ( 1.683 6.571 0.324) 6.790 3.458 ( 0.717 6.408 -0.616) 6.477 3.571 ( 1.572 -0.042 0.143) 1.579 3.575 ( 1.264 0.084 -0.154) 1.276 4.037 ( 1.229 0.895 0.220) 1.536 4.042 ( 1.038 0.708 -0.185) 1.270 4.081 ( -0.774 0.205 0.181) 0.821 4.085 ( -0.884 0.002 -0.154) 0.897 4.213 ( 0.238 3.458 0.302) 3.479 4.221 ( -0.062 3.053 -0.346) 3.073 4.320 ( -1.315 -1.022 0.170) 1.674 4.324 ( -1.317 -1.059 -0.180) 1.699 4.839 ( 0.484 0.847 0.926) 1.345 4.850 ( -0.551 0.539 0.049) 0.772 4.918 ( 0.183 -2.744 -0.342) 2.771 4.921 ( -0.092 -2.903 -0.481) 2.944 ======================= Grid point 95 (40/42) ======================= q-point: ( 0.00 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( 0.000 -1.431 0.360) 1.476 1.246 ( 0.000 1.431 0.360) 1.476 1.333 ( 0.000 -0.642 -1.019) 1.204 1.333 ( 0.000 0.642 -1.019) 1.204 1.389 ( 0.000 -0.366 1.121) 1.179 1.389 ( 0.000 0.366 1.121) 1.179 1.431 ( 0.000 -1.311 -1.355) 1.886 1.431 ( 0.000 1.311 -1.355) 1.886 1.560 ( 0.000 -4.621 1.158) 4.764 1.560 ( 0.000 4.621 1.158) 4.764 1.582 ( 0.000 -3.197 -0.568) 3.247 1.582 ( 0.000 3.197 -0.568) 3.247 1.659 ( 0.000 -0.187 -0.088) 0.207 1.659 ( 0.000 0.188 -0.088) 0.207 1.679 ( 0.000 -0.668 -0.553) 0.867 1.679 ( 0.000 0.668 -0.553) 0.867 1.768 ( 0.000 -0.953 2.305) 2.494 1.768 ( 0.000 0.953 2.305) 2.494 2.028 ( 0.000 -0.298 -2.169) 2.189 2.028 ( 0.000 0.298 -2.169) 2.189 2.183 ( 0.000 -2.878 1.921) 3.461 2.183 ( 0.000 2.878 1.921) 3.461 2.264 ( 0.000 -2.010 -2.320) 3.070 2.264 ( 0.000 2.010 -2.320) 3.070 2.332 ( 0.000 -0.978 0.500) 1.098 2.332 ( 0.000 0.978 0.500) 1.098 2.356 ( 0.000 -1.126 1.167) 1.622 2.356 ( 0.000 1.126 1.167) 1.622 2.443 ( 0.000 -0.599 -1.136) 1.284 2.443 ( 0.000 0.599 -1.136) 1.284 2.583 ( 0.000 -0.837 -0.587) 1.023 2.583 ( 0.000 0.837 -0.587) 1.023 2.649 ( 0.000 -1.179 0.577) 1.313 2.649 ( 0.000 1.179 0.577) 1.313 2.670 ( 0.000 -0.745 -0.407) 0.849 2.670 ( 0.000 0.745 -0.407) 0.849 2.705 ( 0.000 -2.276 2.563) 3.427 2.705 ( 0.000 2.276 2.563) 3.427 2.867 ( 0.000 -0.400 -1.309) 1.369 2.867 ( 0.000 0.400 -1.309) 1.369 3.057 ( 0.000 -3.409 -0.132) 3.411 3.057 ( 0.000 3.409 -0.132) 3.411 3.069 ( 0.000 -0.097 -0.119) 0.153 3.069 ( 0.000 0.097 -0.119) 0.153 3.456 ( 0.000 -1.366 0.766) 1.566 3.456 ( 0.000 1.366 0.766) 1.566 3.480 ( 0.000 -1.027 -0.690) 1.237 3.480 ( 0.000 1.027 -0.690) 1.237 4.042 ( 0.000 -0.222 -0.225) 0.316 4.042 ( 0.000 0.222 -0.225) 0.316 4.058 ( 0.000 -0.102 0.218) 0.241 4.058 ( 0.000 0.102 0.218) 0.241 4.311 ( 0.000 -0.358 -0.331) 0.488 4.311 ( 0.000 0.358 -0.331) 0.488 4.334 ( 0.000 -0.377 0.318) 0.493 4.334 ( 0.000 0.377 0.318) 0.493 4.855 ( 0.000 -1.617 -0.027) 1.617 4.855 ( 0.000 1.617 -0.027) 1.617 4.883 ( 0.000 -0.038 0.065) 0.076 4.883 ( 0.000 0.038 0.065) 0.076 ======================= Grid point 97 (41/42) ======================= q-point: ( 0.20 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.269 ( 2.271 -1.572 0.315) 2.780 1.269 ( 2.271 1.572 0.315) 2.780 1.314 ( -1.105 -0.699 -1.413) 1.925 1.314 ( -1.105 0.699 -1.413) 1.925 1.369 ( -1.872 -0.688 0.273) 2.013 1.369 ( -1.872 0.688 0.273) 2.013 1.449 ( 1.081 -1.710 0.628) 2.119 1.449 ( 1.081 1.710 0.628) 2.119 1.548 ( -0.886 -1.026 -0.383) 1.409 1.548 ( -0.886 1.027 -0.383) 1.409 1.560 ( -1.329 -1.570 -0.285) 2.077 1.560 ( -1.329 1.570 -0.285) 2.077 1.695 ( 2.813 -3.082 1.417) 4.407 1.695 ( 2.813 3.082 1.417) 4.407 1.721 ( 2.799 -2.372 -0.426) 3.693 1.721 ( 2.799 2.372 -0.426) 3.694 1.772 ( 1.031 -3.339 0.958) 3.623 1.772 ( 1.031 3.339 0.958) 3.623 2.013 ( -1.241 -1.901 -1.823) 2.911 2.013 ( -1.241 1.901 -1.823) 2.911 2.125 ( -4.627 -1.314 1.524) 5.046 2.125 ( -4.627 1.314 1.524) 5.046 2.220 ( -8.170 -1.133 0.184) 8.251 2.220 ( -8.170 1.133 0.184) 8.251 2.280 ( 0.204 -2.545 -1.067) 2.767 2.280 ( 0.204 2.545 -1.067) 2.767 2.314 ( -1.272 -2.679 -0.432) 2.997 2.314 ( -1.272 2.679 -0.432) 2.997 2.516 ( 3.565 -0.784 -0.292) 3.662 2.516 ( 3.565 0.784 -0.292) 3.662 2.558 ( -2.685 -0.688 -0.067) 2.772 2.558 ( -2.685 0.688 -0.067) 2.772 2.626 ( -0.628 -0.933 0.278) 1.159 2.626 ( -0.628 0.933 0.278) 1.159 2.719 ( 2.533 -0.484 0.845) 2.714 2.719 ( 2.533 0.484 0.845) 2.714 2.738 ( 3.800 -2.345 0.999) 4.576 2.738 ( 3.800 2.345 0.999) 4.576 2.866 ( -0.126 -0.735 -1.270) 1.473 2.866 ( -0.126 0.735 -1.270) 1.473 3.048 ( -1.055 -2.997 0.017) 3.178 3.048 ( -1.055 2.997 0.017) 3.177 3.052 ( -1.523 -0.354 -0.021) 1.563 3.052 ( -1.523 0.354 -0.021) 1.563 3.486 ( 2.488 -1.977 0.450) 3.210 3.486 ( 2.488 1.977 0.449) 3.210 3.510 ( 2.369 -1.567 -0.451) 2.876 3.510 ( 2.369 1.568 -0.451) 2.876 4.047 ( 0.502 -0.256 -0.226) 0.607 4.047 ( 0.502 0.256 -0.226) 0.607 4.063 ( 0.465 -0.034 0.227) 0.518 4.063 ( 0.465 0.034 0.227) 0.518 4.299 ( -1.023 -0.326 -0.250) 1.102 4.299 ( -1.023 0.326 -0.250) 1.102 4.316 ( -1.503 -0.287 0.242) 1.549 4.316 ( -1.503 0.287 0.242) 1.549 4.858 ( 0.303 -1.503 -0.026) 1.534 4.858 ( 0.303 1.503 -0.026) 1.534 4.881 ( -0.158 -0.575 0.052) 0.599 4.881 ( -0.158 0.575 0.052) 0.599 ======================= Grid point 99 (42/42) ======================= q-point: ( 0.40 -0.50 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 1.10e-04 1.10e-04 1.10e-04 1.10e-04 2.72e-04 2.72e-04 2.72e-04 2.72e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 1.56e-04 Number of triplets: 53 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.298 ( 0.160 -0.714 -0.980) 1.223 1.298 ( 0.160 0.714 -0.980) 1.223 1.315 ( -0.881 -0.218 -0.413) 0.997 1.315 ( -0.881 0.218 -0.413) 0.997 1.359 ( 3.682 -2.165 -0.268) 4.280 1.359 ( 3.682 2.165 -0.268) 4.280 1.442 ( -2.436 -1.244 0.676) 2.817 1.442 ( -2.436 1.244 0.676) 2.817 1.523 ( -0.672 -1.228 0.617) 1.530 1.523 ( -0.672 1.228 0.617) 1.530 1.533 ( -1.288 -1.281 0.167) 1.824 1.533 ( -1.288 1.281 0.167) 1.824 1.766 ( 2.888 -1.557 0.437) 3.311 1.766 ( 2.888 1.557 0.437) 3.311 1.778 ( 1.916 -1.608 0.476) 2.546 1.778 ( 1.916 1.608 0.476) 2.546 1.825 ( 4.569 -2.762 0.188) 5.342 1.825 ( 4.569 2.762 0.188) 5.342 1.966 ( -5.619 -1.330 0.209) 5.778 1.966 ( -5.619 1.330 0.209) 5.778 2.023 ( -2.247 -3.877 0.824) 4.556 2.023 ( -2.247 3.877 0.824) 4.556 2.060 ( -4.736 -1.942 -1.478) 5.328 2.060 ( -4.736 1.942 -1.478) 5.328 2.292 ( 0.315 -1.941 -0.722) 2.095 2.292 ( 0.315 1.941 -0.722) 2.095 2.297 ( -0.297 -2.094 -0.892) 2.295 2.297 ( -0.297 2.094 -0.892) 2.295 2.508 ( -0.778 -2.560 0.702) 2.766 2.508 ( -0.778 2.560 0.702) 2.766 2.522 ( -1.602 -2.542 0.679) 3.080 2.522 ( -1.602 2.542 0.679) 3.080 2.682 ( 3.754 -0.960 -0.253) 3.883 2.682 ( 3.754 0.960 -0.253) 3.883 2.732 ( -0.758 -1.327 0.135) 1.534 2.732 ( -0.758 1.327 0.135) 1.534 2.832 ( 3.377 -1.009 0.002) 3.525 2.832 ( 3.377 1.009 0.002) 3.525 2.864 ( -0.147 -1.193 -0.570) 1.331 2.864 ( -0.147 1.193 -0.570) 1.331 3.013 ( -1.499 -1.140 0.260) 1.901 3.013 ( -1.499 1.139 0.260) 1.901 3.016 ( -1.555 -0.610 0.219) 1.685 3.016 ( -1.555 0.611 0.219) 1.685 3.540 ( 1.967 -1.841 0.021) 2.694 3.540 ( 1.967 1.841 0.021) 2.694 3.552 ( 0.979 -1.623 -0.129) 1.900 3.552 ( 0.979 1.624 -0.129) 1.900 4.062 ( 0.751 -0.251 -0.112) 0.799 4.062 ( 0.751 0.251 -0.112) 0.799 4.071 ( 0.043 -0.095 0.135) 0.171 4.071 ( 0.043 0.095 0.135) 0.171 4.278 ( -0.632 -0.026 -0.080) 0.638 4.278 ( -0.632 0.026 -0.080) 0.638 4.284 ( -1.181 -0.324 0.076) 1.227 4.284 ( -1.181 0.325 0.076) 1.227 4.867 ( 0.452 -1.252 -0.012) 1.331 4.867 ( 0.452 1.252 -0.012) 1.331 4.876 ( -0.366 -0.971 0.020) 1.038 4.876 ( -0.366 0.971 0.020) 1.038 =================== 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 3/10800 10.0 41.739 85.513 43.695 0.000 0.000 0.000 3/10800 20.0 8.770 19.795 7.957 0.000 0.000 0.000 3/10800 30.0 4.022 8.939 3.393 0.000 0.000 -0.000 3/10800 40.0 2.532 5.554 2.065 0.000 0.000 -0.000 3/10800 50.0 1.844 4.026 1.480 0.000 0.000 -0.000 3/10800 60.0 1.454 3.172 1.157 0.000 0.000 -0.000 3/10800 70.0 1.204 2.628 0.954 0.000 0.000 -0.000 3/10800 80.0 1.029 2.249 0.813 0.000 0.000 -0.000 3/10800 90.0 0.900 1.970 0.710 0.000 0.000 -0.000 3/10800 100.0 0.800 1.754 0.631 0.000 0.000 -0.000 3/10800 110.0 0.721 1.583 0.569 0.000 0.000 -0.000 3/10800 120.0 0.657 1.443 0.518 0.000 0.000 -0.000 3/10800 130.0 0.603 1.326 0.475 0.000 0.000 -0.000 3/10800 140.0 0.558 1.227 0.439 0.000 0.000 -0.000 3/10800 150.0 0.519 1.142 0.409 0.000 0.000 -0.000 3/10800 160.0 0.485 1.068 0.382 0.000 0.000 -0.000 3/10800 170.0 0.456 1.004 0.359 0.000 0.000 -0.000 3/10800 180.0 0.429 0.946 0.338 0.000 0.000 -0.000 3/10800 190.0 0.406 0.895 0.320 0.000 0.000 -0.000 3/10800 200.0 0.385 0.850 0.304 0.000 0.000 -0.000 3/10800 210.0 0.367 0.809 0.289 0.000 0.000 -0.000 3/10800 220.0 0.350 0.771 0.275 0.000 0.000 -0.000 3/10800 230.0 0.334 0.737 0.263 0.000 0.000 -0.000 3/10800 240.0 0.320 0.706 0.252 0.000 0.000 -0.000 3/10800 250.0 0.307 0.678 0.242 0.000 0.000 -0.000 3/10800 260.0 0.295 0.651 0.232 0.000 0.000 -0.000 3/10800 270.0 0.284 0.627 0.224 0.000 0.000 -0.000 3/10800 280.0 0.274 0.604 0.216 0.000 0.000 -0.000 3/10800 290.0 0.264 0.583 0.208 0.000 0.000 -0.000 3/10800 300.0 0.255 0.564 0.201 0.000 0.000 -0.000 3/10800 310.0 0.247 0.545 0.195 0.000 0.000 -0.000 3/10800 320.0 0.239 0.528 0.188 0.000 0.000 -0.000 3/10800 330.0 0.232 0.512 0.183 0.000 0.000 -0.000 3/10800 340.0 0.225 0.497 0.177 0.000 0.000 -0.000 3/10800 350.0 0.219 0.483 0.172 0.000 0.000 -0.000 3/10800 360.0 0.212 0.469 0.167 0.000 0.000 -0.000 3/10800 370.0 0.207 0.456 0.163 0.000 0.000 -0.000 3/10800 380.0 0.201 0.444 0.158 0.000 0.000 -0.000 3/10800 390.0 0.196 0.433 0.154 0.000 0.000 -0.000 3/10800 400.0 0.191 0.422 0.150 0.000 0.000 -0.000 3/10800 410.0 0.186 0.412 0.147 0.000 0.000 -0.000 3/10800 420.0 0.182 0.402 0.143 0.000 0.000 -0.000 3/10800 430.0 0.178 0.393 0.140 0.000 0.000 -0.000 3/10800 440.0 0.174 0.384 0.137 0.000 0.000 -0.000 3/10800 450.0 0.170 0.375 0.134 0.000 0.000 -0.000 3/10800 460.0 0.166 0.367 0.131 0.000 0.000 -0.000 3/10800 470.0 0.162 0.359 0.128 0.000 0.000 -0.000 3/10800 480.0 0.159 0.352 0.125 0.000 0.000 -0.000 3/10800 490.0 0.156 0.344 0.123 0.000 0.000 -0.000 3/10800 500.0 0.153 0.337 0.120 0.000 0.000 -0.000 3/10800 510.0 0.150 0.331 0.118 0.000 0.000 -0.000 3/10800 520.0 0.147 0.324 0.116 0.000 0.000 -0.000 3/10800 530.0 0.144 0.318 0.113 0.000 0.000 -0.000 3/10800 540.0 0.141 0.312 0.111 0.000 0.000 -0.000 3/10800 550.0 0.139 0.307 0.109 0.000 0.000 -0.000 3/10800 560.0 0.136 0.301 0.107 0.000 0.000 -0.000 3/10800 570.0 0.134 0.296 0.105 0.000 0.000 -0.000 3/10800 580.0 0.132 0.291 0.104 0.000 0.000 -0.000 3/10800 590.0 0.129 0.286 0.102 0.000 0.000 -0.000 3/10800 600.0 0.127 0.281 0.100 0.000 0.000 -0.000 3/10800 610.0 0.125 0.277 0.099 0.000 0.000 -0.000 3/10800 620.0 0.123 0.272 0.097 0.000 0.000 -0.000 3/10800 630.0 0.121 0.268 0.095 0.000 0.000 -0.000 3/10800 640.0 0.119 0.264 0.094 0.000 0.000 -0.000 3/10800 650.0 0.117 0.259 0.092 0.000 0.000 -0.000 3/10800 660.0 0.116 0.256 0.091 0.000 0.000 -0.000 3/10800 670.0 0.114 0.252 0.090 0.000 0.000 -0.000 3/10800 680.0 0.112 0.248 0.088 0.000 0.000 -0.000 3/10800 690.0 0.111 0.244 0.087 0.000 0.000 -0.000 3/10800 700.0 0.109 0.241 0.086 0.000 0.000 -0.000 3/10800 710.0 0.107 0.238 0.085 0.000 0.000 -0.000 3/10800 720.0 0.106 0.234 0.083 0.000 0.000 -0.000 3/10800 730.0 0.104 0.231 0.082 0.000 0.000 -0.000 3/10800 740.0 0.103 0.228 0.081 0.000 0.000 -0.000 3/10800 750.0 0.102 0.225 0.080 0.000 0.000 -0.000 3/10800 760.0 0.100 0.222 0.079 0.000 0.000 -0.000 3/10800 770.0 0.099 0.219 0.078 0.000 0.000 -0.000 3/10800 780.0 0.098 0.216 0.077 0.000 0.000 -0.000 3/10800 790.0 0.097 0.213 0.076 0.000 0.000 -0.000 3/10800 800.0 0.095 0.211 0.075 0.000 0.000 -0.000 3/10800 810.0 0.094 0.208 0.074 0.000 0.000 -0.000 3/10800 820.0 0.093 0.206 0.073 0.000 0.000 -0.000 3/10800 830.0 0.092 0.203 0.072 0.000 0.000 -0.000 3/10800 840.0 0.091 0.201 0.072 0.000 0.000 -0.000 3/10800 850.0 0.090 0.198 0.071 0.000 0.000 -0.000 3/10800 860.0 0.089 0.196 0.070 0.000 0.000 -0.000 3/10800 870.0 0.088 0.194 0.069 0.000 0.000 -0.000 3/10800 880.0 0.087 0.192 0.068 0.000 0.000 -0.000 3/10800 890.0 0.086 0.189 0.068 0.000 0.000 -0.000 3/10800 900.0 0.085 0.187 0.067 0.000 0.000 -0.000 3/10800 910.0 0.084 0.185 0.066 0.000 0.000 -0.000 3/10800 920.0 0.083 0.183 0.065 0.000 0.000 -0.000 3/10800 930.0 0.082 0.181 0.065 0.000 0.000 -0.000 3/10800 940.0 0.081 0.179 0.064 0.000 0.000 -0.000 3/10800 950.0 0.080 0.178 0.063 0.000 0.000 -0.000 3/10800 960.0 0.079 0.176 0.063 0.000 0.000 -0.000 3/10800 970.0 0.079 0.174 0.062 0.000 0.000 -0.000 3/10800 980.0 0.078 0.172 0.061 0.000 0.000 -0.000 3/10800 990.0 0.077 0.170 0.061 0.000 0.000 -0.000 3/10800 1000.0 0.076 0.169 0.060 0.000 0.000 -0.000 3/10800 Thermal conductivity related properties were written into "kappa-m5123.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 06:23:38]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|