----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 21:34:49]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3 (148) Number of symmetry operations in supercell: 72 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.510338530345084 2.026694895441446 6.163717503333325 b -3.510338530345077 2.026694895441446 6.163717503333325 c 0.000000000000004 -4.053389790882897 6.163717503333325 Atomic positions (fractional): *1 Na 0.80107513795588 0.80107513795588 0.80107513795588 22.990 *2 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 3 Na 0.19892486204412 0.19892486204412 0.19892486204412 22.990 *4 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 *5 Cl 0.22116975921418 0.62951342754990 0.89091647763354 35.453 6 Cl 0.89091647763354 0.22116975921418 0.62951342754990 35.453 7 Cl 0.62951342754990 0.89091647763354 0.22116975921417 35.453 8 Cl 0.37048657245010 0.10908352236646 0.77883024078582 35.453 9 Cl 0.10908352236646 0.77883024078583 0.37048657245010 35.453 10 Cl 0.77883024078582 0.37048657245010 0.10908352236646 35.453 -------------------------------- unit cell --------------------------------- Lattice vectors: a 7.020677060690161 0.000000000000000 0.000000000000000 b -3.510338530345081 6.080084686324343 0.000000000000000 c 0.000000000000000 0.000000000000000 18.491152509999996 Atomic positions (fractional): *1 Na 0.66666666666667 0.33333333333333 0.13440847128921 22.990 > 1 *2 Na 0.33333333333333 0.66666666666667 0.16666666666667 22.990 > 2 3 Na 0.00000000000000 0.00000000000000 0.19892486204412 22.990 > 3 4 Na 0.33333333333333 0.66666666666667 0.46774180462254 22.990 > 1 5 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 2 6 Na 0.66666666666667 0.33333333333333 0.53225819537746 22.990 > 3 7 Na 0.00000000000000 0.00000000000000 0.80107513795588 22.990 > 1 8 Na 0.66666666666667 0.33333333333333 0.83333333333333 22.990 > 2 9 Na 0.33333333333333 0.66666666666667 0.86559152871079 22.990 > 3 *10 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 4 11 Y 0.66666666666667 0.33333333333333 0.33333333333333 88.906 > 4 12 Y 0.33333333333333 0.66666666666667 0.66666666666667 88.906 > 4 *13 Cl 0.97396987108164 0.35628341049900 0.24719988813254 35.453 > 5 14 Cl 0.64371658950100 0.61768646058264 0.24719988813254 35.453 > 6 15 Cl 0.38231353941736 0.02603012891836 0.24719988813254 35.453 > 7 16 Cl 0.28435312724930 0.30730320441497 0.08613344520080 35.453 > 8 17 Cl 0.02295007716567 0.71564687275070 0.08613344520080 35.453 > 9 18 Cl 0.69269679558503 0.97704992283433 0.08613344520080 35.453 > 10 19 Cl 0.64063653774830 0.68961674383233 0.58053322146587 35.453 > 5 20 Cl 0.31038325616767 0.95101979391597 0.58053322146587 35.453 > 6 21 Cl 0.04898020608403 0.35936346225170 0.58053322146587 35.453 > 7 22 Cl 0.95101979391597 0.64063653774830 0.41946677853413 35.453 > 8 23 Cl 0.68961674383233 0.04898020608403 0.41946677853413 35.453 > 9 24 Cl 0.35936346225170 0.31038325616767 0.41946677853413 35.453 > 10 25 Cl 0.30730320441497 0.02295007716567 0.91386655479920 35.453 > 5 26 Cl 0.97704992283433 0.28435312724930 0.91386655479920 35.453 > 6 27 Cl 0.71564687275070 0.69269679558503 0.91386655479920 35.453 > 7 28 Cl 0.61768646058264 0.97396987108164 0.75280011186746 35.453 > 8 29 Cl 0.35628341049900 0.38231353941736 0.75280011186746 35.453 > 9 30 Cl 0.02603012891836 0.64371658950100 0.75280011186746 35.453 > 10 -------------------------------- super cell -------------------------------- Lattice vectors: a 14.041354121380323 0.000000000000000 0.000000000000000 b -7.020677060690162 12.160169372648687 0.000000000000000 c 0.000000000000000 0.000000000000000 18.491152509999996 Atomic positions (fractional): *1 Na 0.33333333333333 0.16666666666667 0.13440847128921 22.990 > 1 2 Na 0.83333333333333 0.16666666666667 0.13440847128921 22.990 > 1 3 Na 0.33333333333333 0.66666666666667 0.13440847128921 22.990 > 1 4 Na 0.83333333333333 0.66666666666667 0.13440847128921 22.990 > 1 *5 Na 0.16666666666667 0.33333333333333 0.16666666666667 22.990 > 2 6 Na 0.66666666666667 0.33333333333333 0.16666666666667 22.990 > 2 7 Na 0.16666666666667 0.83333333333333 0.16666666666667 22.990 > 2 8 Na 0.66666666666667 0.83333333333333 0.16666666666667 22.990 > 2 9 Na 0.00000000000000 0.00000000000000 0.19892486204412 22.990 > 3 10 Na 0.50000000000000 0.00000000000000 0.19892486204412 22.990 > 3 11 Na 0.00000000000000 0.50000000000000 0.19892486204412 22.990 > 3 12 Na 0.50000000000000 0.50000000000000 0.19892486204412 22.990 > 3 13 Na 0.16666666666667 0.33333333333333 0.46774180462254 22.990 > 1 14 Na 0.66666666666667 0.33333333333333 0.46774180462254 22.990 > 1 15 Na 0.16666666666667 0.83333333333333 0.46774180462254 22.990 > 1 16 Na 0.66666666666667 0.83333333333333 0.46774180462254 22.990 > 1 17 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 2 18 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 2 19 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 2 20 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 2 21 Na 0.33333333333333 0.16666666666667 0.53225819537746 22.990 > 3 22 Na 0.83333333333333 0.16666666666667 0.53225819537746 22.990 > 3 23 Na 0.33333333333333 0.66666666666667 0.53225819537746 22.990 > 3 24 Na 0.83333333333333 0.66666666666667 0.53225819537746 22.990 > 3 25 Na 0.00000000000000 0.00000000000000 0.80107513795588 22.990 > 1 26 Na 0.50000000000000 0.00000000000000 0.80107513795588 22.990 > 1 27 Na 0.00000000000000 0.50000000000000 0.80107513795588 22.990 > 1 28 Na 0.50000000000000 0.50000000000000 0.80107513795588 22.990 > 1 29 Na 0.33333333333333 0.16666666666667 0.83333333333333 22.990 > 2 30 Na 0.83333333333333 0.16666666666667 0.83333333333333 22.990 > 2 31 Na 0.33333333333333 0.66666666666667 0.83333333333333 22.990 > 2 32 Na 0.83333333333333 0.66666666666667 0.83333333333333 22.990 > 2 33 Na 0.16666666666667 0.33333333333333 0.86559152871079 22.990 > 3 34 Na 0.66666666666667 0.33333333333333 0.86559152871079 22.990 > 3 35 Na 0.16666666666667 0.83333333333333 0.86559152871079 22.990 > 3 36 Na 0.66666666666667 0.83333333333333 0.86559152871079 22.990 > 3 *37 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 4 38 Y 0.50000000000000 0.00000000000000 0.00000000000000 88.906 > 4 39 Y 0.00000000000000 0.50000000000000 0.00000000000000 88.906 > 4 40 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 > 4 41 Y 0.33333333333333 0.16666666666667 0.33333333333333 88.906 > 4 42 Y 0.83333333333333 0.16666666666667 0.33333333333333 88.906 > 4 43 Y 0.33333333333333 0.66666666666667 0.33333333333333 88.906 > 4 44 Y 0.83333333333333 0.66666666666667 0.33333333333333 88.906 > 4 45 Y 0.16666666666667 0.33333333333333 0.66666666666667 88.906 > 4 46 Y 0.66666666666667 0.33333333333333 0.66666666666667 88.906 > 4 47 Y 0.16666666666667 0.83333333333333 0.66666666666667 88.906 > 4 48 Y 0.66666666666667 0.83333333333333 0.66666666666667 88.906 > 4 *49 Cl 0.48698493554082 0.17814170524950 0.24719988813254 35.453 > 5 50 Cl 0.98698493554082 0.17814170524950 0.24719988813254 35.453 > 5 51 Cl 0.48698493554082 0.67814170524950 0.24719988813254 35.453 > 5 52 Cl 0.98698493554082 0.67814170524950 0.24719988813254 35.453 > 5 53 Cl 0.32185829475050 0.30884323029132 0.24719988813254 35.453 > 6 54 Cl 0.82185829475050 0.30884323029132 0.24719988813254 35.453 > 6 55 Cl 0.32185829475050 0.80884323029132 0.24719988813254 35.453 > 6 56 Cl 0.82185829475050 0.80884323029132 0.24719988813254 35.453 > 6 57 Cl 0.19115676970868 0.01301506445918 0.24719988813254 35.453 > 7 58 Cl 0.69115676970868 0.01301506445918 0.24719988813254 35.453 > 7 59 Cl 0.19115676970868 0.51301506445918 0.24719988813254 35.453 > 7 60 Cl 0.69115676970868 0.51301506445918 0.24719988813254 35.453 > 7 61 Cl 0.14217656362465 0.15365160220749 0.08613344520080 35.453 > 8 62 Cl 0.64217656362465 0.15365160220749 0.08613344520080 35.453 > 8 63 Cl 0.14217656362465 0.65365160220749 0.08613344520080 35.453 > 8 64 Cl 0.64217656362465 0.65365160220749 0.08613344520080 35.453 > 8 65 Cl 0.01147503858283 0.35782343637535 0.08613344520080 35.453 > 9 66 Cl 0.51147503858283 0.35782343637535 0.08613344520080 35.453 > 9 67 Cl 0.01147503858283 0.85782343637535 0.08613344520080 35.453 > 9 68 Cl 0.51147503858283 0.85782343637535 0.08613344520080 35.453 > 9 69 Cl 0.34634839779251 0.48852496141717 0.08613344520080 35.453 > 10 70 Cl 0.84634839779251 0.48852496141717 0.08613344520080 35.453 > 10 71 Cl 0.34634839779251 0.98852496141717 0.08613344520080 35.453 > 10 72 Cl 0.84634839779251 0.98852496141717 0.08613344520080 35.453 > 10 73 Cl 0.32031826887415 0.34480837191617 0.58053322146587 35.453 > 5 74 Cl 0.82031826887415 0.34480837191617 0.58053322146587 35.453 > 5 75 Cl 0.32031826887415 0.84480837191617 0.58053322146587 35.453 > 5 76 Cl 0.82031826887415 0.84480837191617 0.58053322146587 35.453 > 5 77 Cl 0.15519162808383 0.47550989695799 0.58053322146587 35.453 > 6 78 Cl 0.65519162808383 0.47550989695799 0.58053322146587 35.453 > 6 79 Cl 0.15519162808383 0.97550989695799 0.58053322146587 35.453 > 6 80 Cl 0.65519162808383 0.97550989695799 0.58053322146587 35.453 > 6 81 Cl 0.02449010304201 0.17968173112585 0.58053322146587 35.453 > 7 82 Cl 0.52449010304201 0.17968173112585 0.58053322146587 35.453 > 7 83 Cl 0.02449010304201 0.67968173112585 0.58053322146587 35.453 > 7 84 Cl 0.52449010304201 0.67968173112585 0.58053322146587 35.453 > 7 85 Cl 0.47550989695799 0.32031826887415 0.41946677853413 35.453 > 8 86 Cl 0.97550989695799 0.32031826887415 0.41946677853413 35.453 > 8 87 Cl 0.47550989695799 0.82031826887415 0.41946677853413 35.453 > 8 88 Cl 0.97550989695799 0.82031826887415 0.41946677853413 35.453 > 8 89 Cl 0.34480837191617 0.02449010304201 0.41946677853413 35.453 > 9 90 Cl 0.84480837191617 0.02449010304201 0.41946677853413 35.453 > 9 91 Cl 0.34480837191617 0.52449010304201 0.41946677853413 35.453 > 9 92 Cl 0.84480837191617 0.52449010304201 0.41946677853413 35.453 > 9 93 Cl 0.17968173112585 0.15519162808383 0.41946677853413 35.453 > 10 94 Cl 0.67968173112585 0.15519162808383 0.41946677853413 35.453 > 10 95 Cl 0.17968173112585 0.65519162808383 0.41946677853413 35.453 > 10 96 Cl 0.67968173112585 0.65519162808383 0.41946677853413 35.453 > 10 97 Cl 0.15365160220749 0.01147503858283 0.91386655479920 35.453 > 5 98 Cl 0.65365160220749 0.01147503858283 0.91386655479920 35.453 > 5 99 Cl 0.15365160220749 0.51147503858283 0.91386655479920 35.453 > 5 100 Cl 0.65365160220749 0.51147503858283 0.91386655479920 35.453 > 5 101 Cl 0.48852496141717 0.14217656362465 0.91386655479920 35.453 > 6 102 Cl 0.98852496141717 0.14217656362465 0.91386655479920 35.453 > 6 103 Cl 0.48852496141717 0.64217656362465 0.91386655479920 35.453 > 6 104 Cl 0.98852496141717 0.64217656362465 0.91386655479920 35.453 > 6 105 Cl 0.35782343637535 0.34634839779251 0.91386655479920 35.453 > 7 106 Cl 0.85782343637535 0.34634839779251 0.91386655479920 35.453 > 7 107 Cl 0.35782343637535 0.84634839779251 0.91386655479920 35.453 > 7 108 Cl 0.85782343637535 0.84634839779251 0.91386655479920 35.453 > 7 109 Cl 0.30884323029132 0.48698493554082 0.75280011186746 35.453 > 8 110 Cl 0.80884323029132 0.48698493554082 0.75280011186746 35.453 > 8 111 Cl 0.30884323029132 0.98698493554082 0.75280011186746 35.453 > 8 112 Cl 0.80884323029132 0.98698493554082 0.75280011186746 35.453 > 8 113 Cl 0.17814170524950 0.19115676970868 0.75280011186746 35.453 > 9 114 Cl 0.67814170524950 0.19115676970868 0.75280011186746 35.453 > 9 115 Cl 0.17814170524950 0.69115676970868 0.75280011186746 35.453 > 9 116 Cl 0.67814170524950 0.69115676970868 0.75280011186746 35.453 > 9 117 Cl 0.01301506445918 0.32185829475050 0.75280011186746 35.453 > 10 118 Cl 0.51301506445918 0.32185829475050 0.75280011186746 35.453 > 10 119 Cl 0.01301506445918 0.82185829475050 0.75280011186746 35.453 > 10 120 Cl 0.51301506445918 0.82185829475050 0.75280011186746 35.453 > 10 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6379886 -0.0000006 0.0000000 0.0000006 2.6379886 0.0000000 0.0000000 0.0000000 2.7792877 -------------------------- Born effective charges -------------------------- 1 Na 1.1097021 -0.0817402 0.0000000 0.0817402 1.1097021 -0.0000000 0.0000000 0.0000000 1.1444411 2 Na 1.2485972 0.1413011 0.0000000 -0.1413011 1.2485972 -0.0000000 0.0000000 0.0000000 1.1484087 3 Na 1.1097021 -0.0817402 0.0000000 0.0817402 1.1097021 -0.0000000 0.0000000 0.0000000 1.1444411 4 Y 3.1804514 0.0008824 0.0000000 -0.0008824 3.1804514 -0.0000000 0.0000000 0.0000000 3.9340676 5 Cl -1.4117801 -0.0040529 0.5365778 -0.0111519 -0.8043709 0.0493306 0.5592392 0.0347513 -1.2285597 6 Cl -0.9628071 0.2703666 -0.3110104 0.2632676 -1.2533439 0.4400247 -0.3097151 0.4669397 -1.2285597 7 Cl -0.9496393 -0.2556652 -0.2255674 -0.2627642 -1.2665117 -0.4893553 -0.2495241 -0.5016910 -1.2285597 8 Cl -0.9496393 -0.2556652 -0.2255674 -0.2627642 -1.2665117 -0.4893553 -0.2495241 -0.5016910 -1.2285597 9 Cl -0.9628071 0.2703666 -0.3110104 0.2632676 -1.2533439 0.4400247 -0.3097151 0.4669397 -1.2285597 10 Cl -1.4117801 -0.0040529 0.5365778 -0.0111519 -0.8043709 0.0493306 0.5592392 0.0347513 -1.2285597 ---------------------------------------------------------------------------- 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: 7176/7176 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 952 Number of blocks in projector: 476 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 438 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 388 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 126 Use standard eigh solver. Tree of FC basis block matrices: - (952, 935), data: False |-- (126, 122), data: True |-- (388, 384), data: True |-- (438, 429), data: True ----- Solver_atoms: 1 -- 120 / 120 Time (Solver_compr_matrix_reshape): 0.016 Solver_block: 100 / 240 - Time: 1.027 Solver_block: 200 / 240 - Time: 1.059 Solver_block: 240 / 240 - Time: 0.481 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 2.599 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (zz) -0.00000000 (zz) Permutation basis: 360/360 Permutation basis: 7176/7176 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 952 Number of blocks in projector: 476 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 3 --- Eigsh_solver_block: 1 / 3 --- Block_size: 438 Use standard eigh solver. --- Eigsh_solver_block: 2 / 3 --- Block_size: 388 Use standard eigh solver. --- Eigsh_solver_block: 3 / 3 --- Block_size: 126 Use standard eigh solver. Tree of FC basis block matrices: - (952, 935), data: False |-- (126, 122), data: True |-- (388, 384), data: True |-- (438, 429), 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 21:35:03]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:35:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3 (148) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.510338530345084 2.026694895441446 6.163717503333325 b -3.510338530345077 2.026694895441446 6.163717503333325 c 0.000000000000004 -4.053389790882897 6.163717503333325 Atomic positions (fractional): 1 Na 0.80107513795588 0.80107513795588 0.80107513795588 22.990 2 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 3 Na 0.19892486204412 0.19892486204412 0.19892486204412 22.990 4 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 5 Cl 0.22116975921418 0.62951342754990 0.89091647763354 35.453 6 Cl 0.89091647763354 0.22116975921418 0.62951342754990 35.453 7 Cl 0.62951342754990 0.89091647763354 0.22116975921417 35.453 8 Cl 0.37048657245010 0.10908352236646 0.77883024078582 35.453 9 Cl 0.10908352236646 0.77883024078583 0.37048657245010 35.453 10 Cl 0.77883024078582 0.37048657245010 0.10908352236646 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.041354121380323 0.000000000000000 0.000000000000000 b -7.020677060690162 12.160169372648687 0.000000000000000 c 0.000000000000000 0.000000000000000 18.491152509999996 Atomic positions (fractional): 1 Na 0.33333333333333 0.16666666666667 0.13440847128921 22.990 > 1 2 Na 0.83333333333333 0.16666666666667 0.13440847128921 22.990 > 1 3 Na 0.33333333333333 0.66666666666667 0.13440847128921 22.990 > 1 4 Na 0.83333333333333 0.66666666666667 0.13440847128921 22.990 > 1 5 Na 0.16666666666667 0.33333333333333 0.16666666666667 22.990 > 5 6 Na 0.66666666666667 0.33333333333333 0.16666666666667 22.990 > 5 7 Na 0.16666666666667 0.83333333333333 0.16666666666667 22.990 > 5 8 Na 0.66666666666667 0.83333333333333 0.16666666666667 22.990 > 5 9 Na 0.00000000000000 0.00000000000000 0.19892486204412 22.990 > 9 10 Na 0.50000000000000 0.00000000000000 0.19892486204412 22.990 > 9 11 Na 0.00000000000000 0.50000000000000 0.19892486204412 22.990 > 9 12 Na 0.50000000000000 0.50000000000000 0.19892486204412 22.990 > 9 13 Na 0.16666666666667 0.33333333333333 0.46774180462254 22.990 > 1 14 Na 0.66666666666667 0.33333333333333 0.46774180462254 22.990 > 1 15 Na 0.16666666666667 0.83333333333333 0.46774180462254 22.990 > 1 16 Na 0.66666666666667 0.83333333333333 0.46774180462254 22.990 > 1 17 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 5 18 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 5 19 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 5 20 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 5 21 Na 0.33333333333333 0.16666666666667 0.53225819537746 22.990 > 9 22 Na 0.83333333333333 0.16666666666667 0.53225819537746 22.990 > 9 23 Na 0.33333333333333 0.66666666666667 0.53225819537746 22.990 > 9 24 Na 0.83333333333333 0.66666666666667 0.53225819537746 22.990 > 9 25 Na 0.00000000000000 0.00000000000000 0.80107513795588 22.990 > 1 26 Na 0.50000000000000 0.00000000000000 0.80107513795588 22.990 > 1 27 Na 0.00000000000000 0.50000000000000 0.80107513795588 22.990 > 1 28 Na 0.50000000000000 0.50000000000000 0.80107513795588 22.990 > 1 29 Na 0.33333333333333 0.16666666666667 0.83333333333333 22.990 > 5 30 Na 0.83333333333333 0.16666666666667 0.83333333333333 22.990 > 5 31 Na 0.33333333333333 0.66666666666667 0.83333333333333 22.990 > 5 32 Na 0.83333333333333 0.66666666666667 0.83333333333333 22.990 > 5 33 Na 0.16666666666667 0.33333333333333 0.86559152871079 22.990 > 9 34 Na 0.66666666666667 0.33333333333333 0.86559152871079 22.990 > 9 35 Na 0.16666666666667 0.83333333333333 0.86559152871079 22.990 > 9 36 Na 0.66666666666667 0.83333333333333 0.86559152871079 22.990 > 9 37 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 37 38 Y 0.50000000000000 0.00000000000000 0.00000000000000 88.906 > 37 39 Y 0.00000000000000 0.50000000000000 0.00000000000000 88.906 > 37 40 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 > 37 41 Y 0.33333333333333 0.16666666666667 0.33333333333333 88.906 > 37 42 Y 0.83333333333333 0.16666666666667 0.33333333333333 88.906 > 37 43 Y 0.33333333333333 0.66666666666667 0.33333333333333 88.906 > 37 44 Y 0.83333333333333 0.66666666666667 0.33333333333333 88.906 > 37 45 Y 0.16666666666667 0.33333333333333 0.66666666666667 88.906 > 37 46 Y 0.66666666666667 0.33333333333333 0.66666666666667 88.906 > 37 47 Y 0.16666666666667 0.83333333333333 0.66666666666667 88.906 > 37 48 Y 0.66666666666667 0.83333333333333 0.66666666666667 88.906 > 37 49 Cl 0.48698493554082 0.17814170524950 0.24719988813254 35.453 > 49 50 Cl 0.98698493554082 0.17814170524950 0.24719988813254 35.453 > 49 51 Cl 0.48698493554082 0.67814170524950 0.24719988813254 35.453 > 49 52 Cl 0.98698493554082 0.67814170524950 0.24719988813254 35.453 > 49 53 Cl 0.32185829475050 0.30884323029132 0.24719988813254 35.453 > 53 54 Cl 0.82185829475050 0.30884323029132 0.24719988813254 35.453 > 53 55 Cl 0.32185829475050 0.80884323029132 0.24719988813254 35.453 > 53 56 Cl 0.82185829475050 0.80884323029132 0.24719988813254 35.453 > 53 57 Cl 0.19115676970868 0.01301506445918 0.24719988813254 35.453 > 57 58 Cl 0.69115676970868 0.01301506445918 0.24719988813254 35.453 > 57 59 Cl 0.19115676970868 0.51301506445918 0.24719988813254 35.453 > 57 60 Cl 0.69115676970868 0.51301506445918 0.24719988813254 35.453 > 57 61 Cl 0.14217656362465 0.15365160220749 0.08613344520080 35.453 > 61 62 Cl 0.64217656362465 0.15365160220749 0.08613344520080 35.453 > 61 63 Cl 0.14217656362465 0.65365160220749 0.08613344520080 35.453 > 61 64 Cl 0.64217656362465 0.65365160220749 0.08613344520080 35.453 > 61 65 Cl 0.01147503858283 0.35782343637535 0.08613344520080 35.453 > 65 66 Cl 0.51147503858283 0.35782343637535 0.08613344520080 35.453 > 65 67 Cl 0.01147503858283 0.85782343637535 0.08613344520080 35.453 > 65 68 Cl 0.51147503858283 0.85782343637535 0.08613344520080 35.453 > 65 69 Cl 0.34634839779251 0.48852496141717 0.08613344520080 35.453 > 69 70 Cl 0.84634839779251 0.48852496141717 0.08613344520080 35.453 > 69 71 Cl 0.34634839779251 0.98852496141717 0.08613344520080 35.453 > 69 72 Cl 0.84634839779251 0.98852496141717 0.08613344520080 35.453 > 69 73 Cl 0.32031826887415 0.34480837191617 0.58053322146587 35.453 > 49 74 Cl 0.82031826887415 0.34480837191617 0.58053322146587 35.453 > 49 75 Cl 0.32031826887415 0.84480837191617 0.58053322146587 35.453 > 49 76 Cl 0.82031826887415 0.84480837191617 0.58053322146587 35.453 > 49 77 Cl 0.15519162808383 0.47550989695799 0.58053322146587 35.453 > 53 78 Cl 0.65519162808383 0.47550989695799 0.58053322146587 35.453 > 53 79 Cl 0.15519162808383 0.97550989695799 0.58053322146587 35.453 > 53 80 Cl 0.65519162808383 0.97550989695799 0.58053322146587 35.453 > 53 81 Cl 0.02449010304201 0.17968173112585 0.58053322146587 35.453 > 57 82 Cl 0.52449010304201 0.17968173112585 0.58053322146587 35.453 > 57 83 Cl 0.02449010304201 0.67968173112585 0.58053322146587 35.453 > 57 84 Cl 0.52449010304201 0.67968173112585 0.58053322146587 35.453 > 57 85 Cl 0.47550989695799 0.32031826887415 0.41946677853413 35.453 > 61 86 Cl 0.97550989695799 0.32031826887415 0.41946677853413 35.453 > 61 87 Cl 0.47550989695799 0.82031826887415 0.41946677853413 35.453 > 61 88 Cl 0.97550989695799 0.82031826887415 0.41946677853413 35.453 > 61 89 Cl 0.34480837191617 0.02449010304201 0.41946677853413 35.453 > 65 90 Cl 0.84480837191617 0.02449010304201 0.41946677853413 35.453 > 65 91 Cl 0.34480837191617 0.52449010304201 0.41946677853413 35.453 > 65 92 Cl 0.84480837191617 0.52449010304201 0.41946677853413 35.453 > 65 93 Cl 0.17968173112585 0.15519162808383 0.41946677853413 35.453 > 69 94 Cl 0.67968173112585 0.15519162808383 0.41946677853413 35.453 > 69 95 Cl 0.17968173112585 0.65519162808383 0.41946677853413 35.453 > 69 96 Cl 0.67968173112585 0.65519162808383 0.41946677853413 35.453 > 69 97 Cl 0.15365160220749 0.01147503858283 0.91386655479920 35.453 > 49 98 Cl 0.65365160220749 0.01147503858283 0.91386655479920 35.453 > 49 99 Cl 0.15365160220749 0.51147503858283 0.91386655479920 35.453 > 49 100 Cl 0.65365160220749 0.51147503858283 0.91386655479920 35.453 > 49 101 Cl 0.48852496141717 0.14217656362465 0.91386655479920 35.453 > 53 102 Cl 0.98852496141717 0.14217656362465 0.91386655479920 35.453 > 53 103 Cl 0.48852496141717 0.64217656362465 0.91386655479920 35.453 > 53 104 Cl 0.98852496141717 0.64217656362465 0.91386655479920 35.453 > 53 105 Cl 0.35782343637535 0.34634839779251 0.91386655479920 35.453 > 57 106 Cl 0.85782343637535 0.34634839779251 0.91386655479920 35.453 > 57 107 Cl 0.35782343637535 0.84634839779251 0.91386655479920 35.453 > 57 108 Cl 0.85782343637535 0.84634839779251 0.91386655479920 35.453 > 57 109 Cl 0.30884323029132 0.48698493554082 0.75280011186746 35.453 > 61 110 Cl 0.80884323029132 0.48698493554082 0.75280011186746 35.453 > 61 111 Cl 0.30884323029132 0.98698493554082 0.75280011186746 35.453 > 61 112 Cl 0.80884323029132 0.98698493554082 0.75280011186746 35.453 > 61 113 Cl 0.17814170524950 0.19115676970868 0.75280011186746 35.453 > 65 114 Cl 0.67814170524950 0.19115676970868 0.75280011186746 35.453 > 65 115 Cl 0.17814170524950 0.69115676970868 0.75280011186746 35.453 > 65 116 Cl 0.67814170524950 0.69115676970868 0.75280011186746 35.453 > 65 117 Cl 0.01301506445918 0.32185829475050 0.75280011186746 35.453 > 69 118 Cl 0.51301506445918 0.32185829475050 0.75280011186746 35.453 > 69 119 Cl 0.01301506445918 0.82185829475050 0.75280011186746 35.453 > 69 120 Cl 0.51301506445918 0.82185829475050 0.75280011186746 35.453 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 2.6379886 -0.0000006 0.0000000 0.0000006 2.6379886 0.0000000 0.0000000 0.0000000 2.7792877 -------------------------- Born effective charges -------------------------- 1 Na 1.1097021 -0.0817402 0.0000000 0.0817402 1.1097021 -0.0000000 0.0000000 0.0000000 1.1444411 2 Na 1.2485972 0.1413011 0.0000000 -0.1413011 1.2485972 -0.0000000 0.0000000 0.0000000 1.1484087 3 Na 1.1097021 -0.0817402 0.0000000 0.0817402 1.1097021 -0.0000000 0.0000000 0.0000000 1.1444411 4 Y 3.1804514 0.0008824 0.0000000 -0.0008824 3.1804514 -0.0000000 0.0000000 0.0000000 3.9340676 5 Cl -1.4117801 -0.0040529 0.5365778 -0.0111519 -0.8043709 0.0493306 0.5592392 0.0347513 -1.2285597 6 Cl -0.9628071 0.2703666 -0.3110104 0.2632676 -1.2533439 0.4400247 -0.3097151 0.4669397 -1.2285597 7 Cl -0.9496393 -0.2556652 -0.2255674 -0.2627642 -1.2665117 -0.4893553 -0.2495241 -0.5016910 -1.2285597 8 Cl -0.9496393 -0.2556652 -0.2255674 -0.2627642 -1.2665117 -0.4893553 -0.2495241 -0.5016910 -1.2285597 9 Cl -0.9628071 0.2703666 -0.3110104 0.2632676 -1.2533439 0.4400247 -0.3097151 0.4669397 -1.2285597 10 Cl -1.4117801 -0.0040529 0.5365778 -0.0111519 -0.8043709 0.0493306 0.5592392 0.0347513 -1.2285597 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 5, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 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] [-0.0050 0.0087 0.0000] [ 0.0050 -0.0087 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 (yyz) 0.00000000 (yyz) 0.00000000 (yzy) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000002 (xy) -0.00000002 (xy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:35:16]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 21:35:17]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [2 2 1] Primitive matrix: [ 0.66666667 -0.33333333 -0.33333333] [ 0.33333333 0.33333333 -0.66666667] [0.33333333 0.33333333 0.33333333] Spacegroup: R-3 (148) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 3.510338530345084 2.026694895441446 6.163717503333325 b -3.510338530345077 2.026694895441446 6.163717503333325 c 0.000000000000004 -4.053389790882897 6.163717503333325 Atomic positions (fractional): 1 Na 0.80107513795588 0.80107513795588 0.80107513795588 22.990 2 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 3 Na 0.19892486204412 0.19892486204412 0.19892486204412 22.990 4 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 5 Cl 0.22116975921418 0.62951342754990 0.89091647763354 35.453 6 Cl 0.89091647763354 0.22116975921418 0.62951342754990 35.453 7 Cl 0.62951342754990 0.89091647763354 0.22116975921417 35.453 8 Cl 0.37048657245010 0.10908352236646 0.77883024078582 35.453 9 Cl 0.10908352236646 0.77883024078583 0.37048657245010 35.453 10 Cl 0.77883024078582 0.37048657245010 0.10908352236646 35.453 -------------------------------- supercell --------------------------------- Lattice vectors: a 14.041354121380323 0.000000000000000 0.000000000000000 b -7.020677060690162 12.160169372648687 0.000000000000000 c 0.000000000000000 0.000000000000000 18.491152509999996 Atomic positions (fractional): 1 Na 0.33333333333333 0.16666666666667 0.13440847128921 22.990 > 1 2 Na 0.83333333333333 0.16666666666667 0.13440847128921 22.990 > 1 3 Na 0.33333333333333 0.66666666666667 0.13440847128921 22.990 > 1 4 Na 0.83333333333333 0.66666666666667 0.13440847128921 22.990 > 1 5 Na 0.16666666666667 0.33333333333333 0.16666666666667 22.990 > 5 6 Na 0.66666666666667 0.33333333333333 0.16666666666667 22.990 > 5 7 Na 0.16666666666667 0.83333333333333 0.16666666666667 22.990 > 5 8 Na 0.66666666666667 0.83333333333333 0.16666666666667 22.990 > 5 9 Na 0.00000000000000 0.00000000000000 0.19892486204412 22.990 > 9 10 Na 0.50000000000000 0.00000000000000 0.19892486204412 22.990 > 9 11 Na 0.00000000000000 0.50000000000000 0.19892486204412 22.990 > 9 12 Na 0.50000000000000 0.50000000000000 0.19892486204412 22.990 > 9 13 Na 0.16666666666667 0.33333333333333 0.46774180462254 22.990 > 1 14 Na 0.66666666666667 0.33333333333333 0.46774180462254 22.990 > 1 15 Na 0.16666666666667 0.83333333333333 0.46774180462254 22.990 > 1 16 Na 0.66666666666667 0.83333333333333 0.46774180462254 22.990 > 1 17 Na 0.00000000000000 0.00000000000000 0.50000000000000 22.990 > 5 18 Na 0.50000000000000 0.00000000000000 0.50000000000000 22.990 > 5 19 Na 0.00000000000000 0.50000000000000 0.50000000000000 22.990 > 5 20 Na 0.50000000000000 0.50000000000000 0.50000000000000 22.990 > 5 21 Na 0.33333333333333 0.16666666666667 0.53225819537746 22.990 > 9 22 Na 0.83333333333333 0.16666666666667 0.53225819537746 22.990 > 9 23 Na 0.33333333333333 0.66666666666667 0.53225819537746 22.990 > 9 24 Na 0.83333333333333 0.66666666666667 0.53225819537746 22.990 > 9 25 Na 0.00000000000000 0.00000000000000 0.80107513795588 22.990 > 1 26 Na 0.50000000000000 0.00000000000000 0.80107513795588 22.990 > 1 27 Na 0.00000000000000 0.50000000000000 0.80107513795588 22.990 > 1 28 Na 0.50000000000000 0.50000000000000 0.80107513795588 22.990 > 1 29 Na 0.33333333333333 0.16666666666667 0.83333333333333 22.990 > 5 30 Na 0.83333333333333 0.16666666666667 0.83333333333333 22.990 > 5 31 Na 0.33333333333333 0.66666666666667 0.83333333333333 22.990 > 5 32 Na 0.83333333333333 0.66666666666667 0.83333333333333 22.990 > 5 33 Na 0.16666666666667 0.33333333333333 0.86559152871079 22.990 > 9 34 Na 0.66666666666667 0.33333333333333 0.86559152871079 22.990 > 9 35 Na 0.16666666666667 0.83333333333333 0.86559152871079 22.990 > 9 36 Na 0.66666666666667 0.83333333333333 0.86559152871079 22.990 > 9 37 Y 0.00000000000000 0.00000000000000 0.00000000000000 88.906 > 37 38 Y 0.50000000000000 0.00000000000000 0.00000000000000 88.906 > 37 39 Y 0.00000000000000 0.50000000000000 0.00000000000000 88.906 > 37 40 Y 0.50000000000000 0.50000000000000 0.00000000000000 88.906 > 37 41 Y 0.33333333333333 0.16666666666667 0.33333333333333 88.906 > 37 42 Y 0.83333333333333 0.16666666666667 0.33333333333333 88.906 > 37 43 Y 0.33333333333333 0.66666666666667 0.33333333333333 88.906 > 37 44 Y 0.83333333333333 0.66666666666667 0.33333333333333 88.906 > 37 45 Y 0.16666666666667 0.33333333333333 0.66666666666667 88.906 > 37 46 Y 0.66666666666667 0.33333333333333 0.66666666666667 88.906 > 37 47 Y 0.16666666666667 0.83333333333333 0.66666666666667 88.906 > 37 48 Y 0.66666666666667 0.83333333333333 0.66666666666667 88.906 > 37 49 Cl 0.48698493554082 0.17814170524950 0.24719988813254 35.453 > 49 50 Cl 0.98698493554082 0.17814170524950 0.24719988813254 35.453 > 49 51 Cl 0.48698493554082 0.67814170524950 0.24719988813254 35.453 > 49 52 Cl 0.98698493554082 0.67814170524950 0.24719988813254 35.453 > 49 53 Cl 0.32185829475050 0.30884323029132 0.24719988813254 35.453 > 53 54 Cl 0.82185829475050 0.30884323029132 0.24719988813254 35.453 > 53 55 Cl 0.32185829475050 0.80884323029132 0.24719988813254 35.453 > 53 56 Cl 0.82185829475050 0.80884323029132 0.24719988813254 35.453 > 53 57 Cl 0.19115676970868 0.01301506445918 0.24719988813254 35.453 > 57 58 Cl 0.69115676970868 0.01301506445918 0.24719988813254 35.453 > 57 59 Cl 0.19115676970868 0.51301506445918 0.24719988813254 35.453 > 57 60 Cl 0.69115676970868 0.51301506445918 0.24719988813254 35.453 > 57 61 Cl 0.14217656362465 0.15365160220749 0.08613344520080 35.453 > 61 62 Cl 0.64217656362465 0.15365160220749 0.08613344520080 35.453 > 61 63 Cl 0.14217656362465 0.65365160220749 0.08613344520080 35.453 > 61 64 Cl 0.64217656362465 0.65365160220749 0.08613344520080 35.453 > 61 65 Cl 0.01147503858283 0.35782343637535 0.08613344520080 35.453 > 65 66 Cl 0.51147503858283 0.35782343637535 0.08613344520080 35.453 > 65 67 Cl 0.01147503858283 0.85782343637535 0.08613344520080 35.453 > 65 68 Cl 0.51147503858283 0.85782343637535 0.08613344520080 35.453 > 65 69 Cl 0.34634839779251 0.48852496141717 0.08613344520080 35.453 > 69 70 Cl 0.84634839779251 0.48852496141717 0.08613344520080 35.453 > 69 71 Cl 0.34634839779251 0.98852496141717 0.08613344520080 35.453 > 69 72 Cl 0.84634839779251 0.98852496141717 0.08613344520080 35.453 > 69 73 Cl 0.32031826887415 0.34480837191617 0.58053322146587 35.453 > 49 74 Cl 0.82031826887415 0.34480837191617 0.58053322146587 35.453 > 49 75 Cl 0.32031826887415 0.84480837191617 0.58053322146587 35.453 > 49 76 Cl 0.82031826887415 0.84480837191617 0.58053322146587 35.453 > 49 77 Cl 0.15519162808383 0.47550989695799 0.58053322146587 35.453 > 53 78 Cl 0.65519162808383 0.47550989695799 0.58053322146587 35.453 > 53 79 Cl 0.15519162808383 0.97550989695799 0.58053322146587 35.453 > 53 80 Cl 0.65519162808383 0.97550989695799 0.58053322146587 35.453 > 53 81 Cl 0.02449010304201 0.17968173112585 0.58053322146587 35.453 > 57 82 Cl 0.52449010304201 0.17968173112585 0.58053322146587 35.453 > 57 83 Cl 0.02449010304201 0.67968173112585 0.58053322146587 35.453 > 57 84 Cl 0.52449010304201 0.67968173112585 0.58053322146587 35.453 > 57 85 Cl 0.47550989695799 0.32031826887415 0.41946677853413 35.453 > 61 86 Cl 0.97550989695799 0.32031826887415 0.41946677853413 35.453 > 61 87 Cl 0.47550989695799 0.82031826887415 0.41946677853413 35.453 > 61 88 Cl 0.97550989695799 0.82031826887415 0.41946677853413 35.453 > 61 89 Cl 0.34480837191617 0.02449010304201 0.41946677853413 35.453 > 65 90 Cl 0.84480837191617 0.02449010304201 0.41946677853413 35.453 > 65 91 Cl 0.34480837191617 0.52449010304201 0.41946677853413 35.453 > 65 92 Cl 0.84480837191617 0.52449010304201 0.41946677853413 35.453 > 65 93 Cl 0.17968173112585 0.15519162808383 0.41946677853413 35.453 > 69 94 Cl 0.67968173112585 0.15519162808383 0.41946677853413 35.453 > 69 95 Cl 0.17968173112585 0.65519162808383 0.41946677853413 35.453 > 69 96 Cl 0.67968173112585 0.65519162808383 0.41946677853413 35.453 > 69 97 Cl 0.15365160220749 0.01147503858283 0.91386655479920 35.453 > 49 98 Cl 0.65365160220749 0.01147503858283 0.91386655479920 35.453 > 49 99 Cl 0.15365160220749 0.51147503858283 0.91386655479920 35.453 > 49 100 Cl 0.65365160220749 0.51147503858283 0.91386655479920 35.453 > 49 101 Cl 0.48852496141717 0.14217656362465 0.91386655479920 35.453 > 53 102 Cl 0.98852496141717 0.14217656362465 0.91386655479920 35.453 > 53 103 Cl 0.48852496141717 0.64217656362465 0.91386655479920 35.453 > 53 104 Cl 0.98852496141717 0.64217656362465 0.91386655479920 35.453 > 53 105 Cl 0.35782343637535 0.34634839779251 0.91386655479920 35.453 > 57 106 Cl 0.85782343637535 0.34634839779251 0.91386655479920 35.453 > 57 107 Cl 0.35782343637535 0.84634839779251 0.91386655479920 35.453 > 57 108 Cl 0.85782343637535 0.84634839779251 0.91386655479920 35.453 > 57 109 Cl 0.30884323029132 0.48698493554082 0.75280011186746 35.453 > 61 110 Cl 0.80884323029132 0.48698493554082 0.75280011186746 35.453 > 61 111 Cl 0.30884323029132 0.98698493554082 0.75280011186746 35.453 > 61 112 Cl 0.80884323029132 0.98698493554082 0.75280011186746 35.453 > 61 113 Cl 0.17814170524950 0.19115676970868 0.75280011186746 35.453 > 65 114 Cl 0.67814170524950 0.19115676970868 0.75280011186746 35.453 > 65 115 Cl 0.17814170524950 0.69115676970868 0.75280011186746 35.453 > 65 116 Cl 0.67814170524950 0.69115676970868 0.75280011186746 35.453 > 65 117 Cl 0.01301506445918 0.32185829475050 0.75280011186746 35.453 > 69 118 Cl 0.51301506445918 0.32185829475050 0.75280011186746 35.453 > 69 119 Cl 0.01301506445918 0.82185829475050 0.75280011186746 35.453 > 69 120 Cl 0.51301506445918 0.82185829475050 0.75280011186746 35.453 > 69 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 2.6379886 -0.0000006 0.0000000 0.0000006 2.6379886 0.0000000 0.0000000 0.0000000 2.7792877 -------------------------- Born effective charges -------------------------- 1 Na 1.1097021 -0.0817402 0.0000000 0.0817402 1.1097021 -0.0000000 0.0000000 0.0000000 1.1444411 2 Na 1.2485972 0.1413011 0.0000000 -0.1413011 1.2485972 -0.0000000 0.0000000 0.0000000 1.1484087 3 Na 1.1097021 -0.0817402 0.0000000 0.0817402 1.1097021 -0.0000000 0.0000000 0.0000000 1.1444411 4 Y 3.1804514 0.0008824 0.0000000 -0.0008824 3.1804514 -0.0000000 0.0000000 0.0000000 3.9340676 5 Cl -1.4117801 -0.0040529 0.5365778 -0.0111519 -0.8043709 0.0493306 0.5592392 0.0347513 -1.2285597 6 Cl -0.9628071 0.2703666 -0.3110104 0.2632676 -1.2533439 0.4400247 -0.3097151 0.4669397 -1.2285597 7 Cl -0.9496393 -0.2556652 -0.2255674 -0.2627642 -1.2665117 -0.4893553 -0.2495241 -0.5016910 -1.2285597 8 Cl -0.9496393 -0.2556652 -0.2255674 -0.2627642 -1.2665117 -0.4893553 -0.2495241 -0.5016910 -1.2285597 9 Cl -0.9628071 0.2703666 -0.3110104 0.2632676 -1.2533439 0.4400247 -0.3097151 0.4669397 -1.2285597 10 Cl -1.4117801 -0.0040529 0.5365778 -0.0111519 -0.8043709 0.0493306 0.5592392 0.0347513 -1.2285597 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (yyz) 0.00000000 (yyz) 0.00000000 (yzy) 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 ... [ 9 9 9 ] 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: 0.65, Number of G-points: 295, Lambda: 0.11 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/125) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 2.198 ( 0.000 0.000 0.000) 0.000 2.198 ( 0.000 0.000 0.000) 0.000 2.377 ( 0.000 0.000 0.000) 0.000 2.377 ( 0.000 0.000 0.000) 0.000 2.442 ( 0.000 0.000 0.000) 0.000 2.782 ( 0.000 0.000 0.000) 0.000 2.911 ( 0.000 0.000 0.000) 0.000 2.911 ( 0.000 0.000 0.000) 0.000 3.296 ( 0.000 0.000 0.000) 0.000 3.545 ( 0.000 0.000 0.000) 0.000 3.545 ( 0.000 0.000 0.000) 0.000 3.816 ( 0.000 0.000 0.000) 0.000 3.971 ( 0.000 0.000 0.000) 0.000 4.241 ( 0.000 0.000 0.000) 0.000 4.711 ( 0.000 0.000 0.000) 0.000 4.711 ( 0.000 0.000 0.000) 0.000 5.103 ( 0.000 0.000 0.000) 0.000 5.123 ( 0.000 0.000 0.000) 0.000 5.123 ( 0.000 0.000 0.000) 0.000 5.336 ( 0.000 0.000 0.000) 0.000 5.336 ( 0.000 0.000 0.000) 0.000 6.500 ( 0.000 0.000 0.000) 0.000 6.500 ( 0.000 0.000 0.000) 0.000 7.366 ( 0.000 0.000 0.000) 0.000 7.366 ( 0.000 0.000 0.000) 0.000 7.573 ( 0.000 0.000 0.000) 0.000 8.036 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/125) ======================= q-point: ( 0.11 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.363 ( 13.338 9.107 10.467) 19.246 0.406 ( 17.797 12.150 -0.016) 21.549 0.703 ( 28.631 14.581 15.151) 35.523 2.133 ( -4.473 -1.250 -3.834) 6.023 2.172 ( -1.301 -2.583 -0.868) 3.020 2.392 ( 1.925 0.519 -2.460) 3.166 2.443 ( -1.110 -1.389 -1.451) 2.295 2.488 ( 2.133 2.043 2.052) 3.597 2.588 ( -9.882 -6.632 2.405) 12.142 2.897 ( -2.535 0.186 0.470) 2.585 3.079 ( 8.338 5.191 -2.803) 10.214 3.348 ( -8.943 -2.939 16.279) 18.805 3.467 ( -7.849 -2.843 3.890) 9.210 3.572 ( 1.283 -4.521 9.757) 10.830 3.815 ( -0.120 0.017 -0.613) 0.625 3.971 ( 0.139 0.163 -0.056) 0.221 4.278 ( 3.200 0.515 0.053) 3.242 4.757 ( 2.162 5.216 -0.696) 5.689 4.965 ( -7.859 -5.333 0.598) 9.516 5.053 ( 2.924 0.930 -6.454) 7.146 5.127 ( 0.981 -2.256 1.365) 2.814 5.274 ( 2.126 3.557 4.439) 6.073 5.312 ( -0.388 -2.049 -2.123) 2.976 5.685 ( -0.765 -0.321 -3.212) 3.317 6.507 ( 0.805 0.213 -0.103) 0.839 6.534 ( 1.477 2.507 3.520) 4.567 7.363 ( -0.431 1.396 -2.377) 2.790 7.538 ( 0.236 0.246 -5.383) 5.394 8.054 ( 1.053 0.661 1.816) 2.201 8.934 ( -3.691 -3.585 4.111) 6.586 ======================= Grid point 2 (3/125) ======================= q-point: ( 0.22 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.706 ( 12.151 8.751 8.355) 17.148 0.771 ( 15.216 10.379 -0.706) 18.433 1.323 ( 23.339 11.387 11.106) 28.244 1.989 ( -8.015 -5.734 -5.061) 11.079 2.102 ( -4.170 -0.810 -1.526) 4.514 2.295 ( -8.195 -3.487 1.046) 8.967 2.406 ( -0.630 -1.198 -2.392) 2.749 2.455 ( 2.192 -8.533 1.908) 9.015 2.577 ( 0.273 1.136 5.608) 5.728 2.903 ( -1.434 7.894 3.038) 8.579 3.165 ( -1.720 2.300 -4.905) 5.685 3.292 ( 1.515 -5.403 0.790) 5.667 3.383 ( -4.252 3.392 6.809) 8.714 3.608 ( 1.372 -3.097 6.566) 7.388 3.795 ( -1.217 -0.710 -1.866) 2.338 3.988 ( 1.077 1.657 0.280) 1.996 4.325 ( 3.483 -2.688 0.100) 4.401 4.732 ( -7.472 -6.297 -0.696) 9.796 4.885 ( 0.619 5.546 -0.704) 5.624 5.076 ( -2.472 0.670 5.301) 5.887 5.109 ( 1.175 -4.600 -0.661) 4.793 5.281 ( -0.308 2.950 -3.801) 4.822 5.351 ( 4.286 -0.089 -1.844) 4.667 5.643 ( -0.964 -0.617 -4.308) 4.458 6.525 ( 1.113 0.393 -0.179) 1.194 6.629 ( 2.930 3.834 5.964) 7.671 7.347 ( -1.121 2.360 -4.483) 5.189 7.507 ( -1.197 -0.850 -0.797) 1.671 8.099 ( 1.736 1.367 2.363) 3.235 8.838 ( -4.711 -5.355 0.205) 7.135 ======================= Grid point 3 (4/125) ======================= q-point: ( 0.33 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.989 ( 9.064 7.090 4.326) 12.294 1.058 ( 10.386 7.998 0.226) 13.111 1.690 ( -4.380 -4.590 -4.395) 7.718 1.759 ( 4.304 0.554 4.310) 6.116 2.035 ( -3.636 1.653 -0.998) 4.117 2.201 ( -2.062 -2.253 -0.334) 3.072 2.321 ( -1.242 -5.451 -0.334) 5.601 2.479 ( 5.487 -5.564 1.436) 7.945 2.634 ( 0.046 -0.302 11.426) 11.430 2.989 ( -5.276 12.893 3.490) 14.361 3.089 ( -2.843 3.923 -2.399) 5.406 3.280 ( 2.758 -5.693 -2.641) 6.855 3.460 ( 2.994 4.557 2.972) 6.210 3.634 ( 2.983 -3.598 -0.619) 4.715 3.752 ( -0.482 0.415 -2.996) 3.063 4.026 ( -0.722 3.294 1.204) 3.580 4.318 ( -0.318 -6.905 0.771) 6.955 4.563 ( -4.515 -5.930 2.598) 7.893 4.932 ( -0.107 3.908 -1.930) 4.360 5.001 ( -3.701 -4.824 0.182) 6.083 5.122 ( -0.985 1.244 3.316) 3.676 5.300 ( 1.260 2.529 -2.208) 3.586 5.407 ( 3.954 1.707 -2.708) 5.087 5.595 ( -0.965 -1.582 -3.464) 3.928 6.544 ( 0.817 0.384 -0.174) 0.920 6.755 ( 3.600 3.469 6.367) 8.095 7.316 ( -1.729 2.297 -5.295) 6.025 7.480 ( -1.118 -1.092 1.185) 1.961 8.159 ( 2.151 2.175 1.967) 3.637 8.701 ( -5.043 -6.009 -1.431) 7.974 ======================= Grid point 4 (5/125) ======================= q-point: ( 0.44 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.158 ( 3.879 3.194 0.901) 5.105 1.249 ( 5.176 6.562 1.625) 8.514 1.439 ( -7.595 -8.412 -2.629) 11.634 1.875 ( 2.224 0.530 0.106) 2.289 1.997 ( -1.955 0.966 -0.860) 2.344 2.171 ( 0.151 -0.637 -0.797) 1.032 2.294 ( 0.645 -1.643 1.032) 2.045 2.513 ( 2.340 -2.205 0.239) 3.224 2.682 ( 0.024 -2.538 6.860) 7.315 3.014 ( -2.466 7.385 0.997) 7.850 3.137 ( -0.541 5.363 1.917) 5.721 3.248 ( 0.983 -3.263 -2.713) 4.356 3.539 ( 0.485 2.547 2.684) 3.732 3.598 ( 1.210 -5.729 -4.310) 7.270 3.827 ( 9.007 5.201 -5.894) 11.955 3.990 ( -8.894 -1.017 5.586) 10.552 4.227 ( -1.323 -4.407 -0.399) 4.618 4.532 ( 0.830 -1.691 2.481) 3.115 4.903 ( -2.349 -2.155 0.258) 3.199 4.950 ( 0.102 1.076 -2.207) 2.457 5.126 ( -0.949 0.467 1.313) 1.686 5.325 ( 0.582 1.085 -0.636) 1.386 5.474 ( 2.746 2.978 -0.458) 4.077 5.541 ( -1.442 -2.686 -1.729) 3.505 6.554 ( 0.272 0.157 -0.071) 0.322 6.858 ( 1.928 1.433 3.191) 3.994 7.280 ( -1.092 0.950 -2.811) 3.162 7.466 ( -0.436 -0.500 0.798) 1.038 8.221 ( 1.478 1.711 0.993) 2.469 8.579 ( -2.733 -3.343 -1.102) 4.456 ======================= Grid point 10 (6/125) ======================= q-point: ( 0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.383 ( 2.136 12.545 12.503) 17.840 0.429 ( 1.225 16.991 8.120) 18.871 0.846 ( -1.785 27.862 23.705) 36.625 2.122 ( 2.815 -3.220 -3.809) 5.727 2.159 ( -4.332 -1.694 -3.400) 5.761 2.389 ( 2.167 -0.346 -3.645) 4.254 2.434 ( -1.873 2.648 0.281) 3.256 2.488 ( -0.519 3.225 1.510) 3.598 2.593 ( 0.364 -14.185 3.244) 14.555 2.905 ( 0.007 -2.450 1.931) 3.120 3.065 ( 1.226 8.349 -0.954) 8.493 3.431 ( 0.367 -8.946 1.067) 9.017 3.477 ( 5.428 -8.344 2.989) 10.393 3.656 ( -6.693 -13.658 22.813) 27.418 3.825 ( -0.791 0.535 1.906) 2.132 3.968 ( 0.148 -0.076 -0.288) 0.332 4.280 ( -1.521 3.759 0.251) 4.062 4.750 ( 6.463 4.714 -1.808) 8.201 4.958 ( 0.702 -0.381 -1.270) 1.500 5.044 ( -11.377 -5.865 -2.091) 12.969 5.144 ( 5.442 2.486 -3.750) 7.061 5.211 ( 0.506 0.583 1.914) 2.064 5.346 ( -1.799 -0.007 1.229) 2.179 5.669 ( 0.532 -0.748 -3.829) 3.938 6.507 ( -0.531 0.492 0.362) 0.809 6.550 ( 2.309 2.425 4.095) 5.290 7.393 ( 2.869 2.259 0.906) 3.762 7.508 ( -0.645 5.096 -7.722) 9.275 8.066 ( 0.092 1.089 2.444) 2.677 8.928 ( -1.884 -10.109 2.968) 10.703 ======================= Grid point 11 (7/125) ======================= q-point: ( 0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.684 ( 10.512 9.433 12.382) 18.783 0.705 ( 7.983 15.342 3.890) 17.727 1.280 ( 9.751 20.430 16.835) 28.212 2.013 ( -5.742 -4.614 -5.242) 9.041 2.121 ( 0.326 0.109 -2.360) 2.385 2.347 ( -1.147 -6.044 -3.279) 6.971 2.398 ( -1.561 -3.103 0.001) 3.474 2.423 ( -9.388 -6.915 2.720) 11.973 2.592 ( 4.154 2.649 5.522) 7.400 2.910 ( 3.634 -2.558 3.006) 5.366 3.170 ( 3.566 4.302 -2.547) 6.141 3.275 ( -6.193 -5.891 -2.246) 8.838 3.495 ( 0.882 -3.089 5.237) 6.144 3.605 ( -0.825 -5.888 9.999) 11.633 3.811 ( -2.092 0.244 -1.062) 2.359 3.982 ( 1.333 1.187 0.532) 1.863 4.273 ( -1.495 1.321 -1.515) 2.505 4.801 ( -8.882 -8.856 0.927) 12.577 4.921 ( 4.545 5.619 3.568) 8.060 4.983 ( 4.896 -0.605 -3.635) 6.127 5.174 ( -0.864 -5.594 -1.183) 5.783 5.216 ( -0.828 4.648 -1.024) 4.831 5.339 ( 0.640 3.392 -1.425) 3.735 5.637 ( -1.101 -0.017 -3.868) 4.022 6.515 ( 0.625 0.783 -0.260) 1.036 6.654 ( 3.063 3.224 6.556) 7.922 7.420 ( -3.728 5.684 -0.842) 6.849 7.512 ( 0.550 1.510 -1.962) 2.536 8.102 ( 1.177 0.976 2.811) 3.200 8.798 ( -1.913 -11.288 -2.037) 11.629 ======================= Grid point 12 (8/125) ======================= q-point: ( 0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 7.156 11.475 2.869) 13.825 0.999 ( 10.167 8.534 9.074) 16.079 1.634 ( 6.870 7.426 3.885) 10.836 1.818 ( -8.500 -4.231 -3.257) 10.038 2.106 ( -3.165 2.278 -1.207) 4.082 2.206 ( -5.359 -5.831 -2.933) 8.445 2.246 ( -0.441 -13.417 6.042) 14.721 2.396 ( 1.228 -0.766 0.883) 1.696 2.702 ( 1.440 1.227 10.126) 10.302 3.015 ( 8.404 -0.091 0.298) 8.410 3.125 ( -0.668 -8.519 -2.650) 8.947 3.234 ( -1.611 9.150 -5.992) 11.055 3.540 ( -0.109 4.851 4.896) 6.893 3.591 ( -0.574 -4.132 2.227) 4.729 3.759 ( -2.209 0.308 -2.379) 3.261 4.037 ( 2.374 3.482 -0.278) 4.224 4.257 ( 1.106 -3.222 0.521) 3.446 4.609 ( -7.582 -8.103 4.454) 11.958 4.960 ( -1.395 1.255 -1.740) 2.559 5.026 ( -2.786 -4.017 0.887) 4.968 5.104 ( 1.511 -1.767 -0.773) 2.450 5.269 ( 4.914 1.467 -0.015) 5.128 5.393 ( 0.842 7.072 -2.468) 7.538 5.590 ( -1.999 0.453 -3.819) 4.334 6.533 ( 0.897 0.873 -0.649) 1.410 6.775 ( 2.920 2.957 7.482) 8.558 7.389 ( -4.885 6.854 -4.984) 9.782 7.519 ( -1.774 0.000 4.861) 5.174 8.152 ( 2.111 1.285 1.793) 3.053 8.644 ( -1.176 -11.776 -4.876) 12.800 ======================= Grid point 13 (9/125) ======================= q-point: ( 0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( 3.704 7.166 2.390) 8.413 1.254 ( 6.168 8.288 6.343) 12.123 1.498 ( -10.822 -7.250 -3.431) 13.470 1.836 ( 3.055 1.849 0.037) 3.572 2.035 ( -2.708 -0.629 -4.359) 5.170 2.105 ( 0.026 -4.947 -0.829) 5.016 2.234 ( 4.408 -9.115 7.950) 12.872 2.415 ( 2.120 -2.326 0.746) 3.234 2.780 ( -1.343 1.306 11.405) 11.558 3.029 ( 1.070 -9.180 -6.101) 11.074 3.098 ( 1.345 1.138 -7.083) 7.299 3.276 ( 2.116 6.902 -2.084) 7.514 3.552 ( -1.126 -0.670 0.456) 1.387 3.617 ( -1.922 9.265 2.939) 9.908 3.756 ( 2.102 3.368 -2.943) 4.942 4.099 ( 1.390 4.244 -2.335) 5.039 4.228 ( -3.930 -6.094 6.658) 9.844 4.492 ( -0.432 -7.891 6.205) 10.048 4.907 ( -1.770 -3.528 -2.220) 4.528 4.939 ( -2.479 -1.355 -1.146) 3.049 5.108 ( 1.315 -1.615 -1.892) 2.813 5.366 ( 2.306 3.002 2.194) 4.375 5.453 ( 1.242 5.316 -3.045) 6.251 5.544 ( -1.897 0.966 -1.938) 2.879 6.549 ( 0.603 0.687 -0.694) 1.148 6.871 ( 1.065 1.028 5.472) 5.669 7.342 ( -4.352 5.698 -4.396) 8.411 7.515 ( -3.177 0.117 6.908) 7.604 8.208 ( 2.123 1.155 -0.034) 2.417 8.511 ( 1.412 -9.340 -5.018) 10.697 ======================= Grid point 14 (10/125) ======================= q-point: (-0.44 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.222 ( -4.680 1.083 2.175) 5.273 1.284 ( -5.585 -3.586 -0.548) 6.660 1.445 ( 4.338 8.559 4.418) 10.564 1.870 ( 1.434 -1.026 -0.599) 1.862 1.987 ( -0.872 0.237 -2.155) 2.336 2.085 ( 4.761 -6.112 -2.411) 8.114 2.279 ( 4.522 -5.948 6.352) 9.807 2.433 ( 3.143 -2.625 -0.487) 4.124 2.815 ( -5.762 6.226 0.838) 8.524 2.879 ( 0.153 -11.343 -8.240) 14.021 3.041 ( -0.495 -3.746 -5.323) 6.528 3.363 ( -1.247 8.158 2.724) 8.690 3.538 ( -1.797 -0.266 0.334) 1.846 3.696 ( -0.061 8.739 1.388) 8.848 3.834 ( 5.754 3.343 -5.210) 8.451 4.023 ( -13.095 -3.920 7.190) 15.445 4.216 ( 4.789 1.342 1.388) 5.164 4.498 ( 2.907 -5.710 2.886) 7.028 4.874 ( 2.713 -1.359 -0.456) 3.069 4.905 ( 0.886 -1.546 -2.250) 2.871 5.095 ( -0.086 -1.187 -1.542) 1.948 5.398 ( -3.814 5.189 -0.444) 6.455 5.468 ( 1.150 -2.290 -0.463) 2.604 5.559 ( 0.558 3.973 1.146) 4.173 6.556 ( 0.078 0.351 -0.131) 0.383 6.868 ( -2.917 -1.967 -0.691) 3.586 7.320 ( -2.009 3.418 0.841) 4.053 7.508 ( -3.289 1.519 5.874) 6.901 8.209 ( -0.516 -2.252 -2.270) 3.238 8.500 ( 6.935 -2.261 -2.786) 7.808 ======================= Grid point 15 (11/125) ======================= q-point: (-0.33 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.072 ( -10.028 -4.083 -1.527) 10.934 1.186 ( -9.286 -1.722 4.138) 10.311 1.649 ( 8.455 9.550 3.556) 13.241 1.833 ( -4.734 -2.287 -2.644) 5.884 1.982 ( 1.824 -0.814 -0.932) 2.204 2.111 ( 6.668 -5.488 -1.851) 8.832 2.344 ( 2.373 -0.509 6.310) 6.760 2.468 ( 5.419 -2.254 -2.466) 6.366 2.637 ( -4.267 -3.795 -15.104) 16.148 2.848 ( -3.659 2.608 0.403) 4.511 2.990 ( 3.251 -4.692 -0.078) 5.709 3.410 ( -4.256 6.725 2.805) 8.439 3.490 ( -3.166 -0.286 -1.009) 3.335 3.761 ( -7.169 1.631 1.224) 7.454 3.772 ( -3.176 -3.540 3.090) 5.672 3.957 ( 3.430 0.881 -0.962) 3.670 4.336 ( 4.431 4.623 -0.783) 6.451 4.503 ( 4.065 -2.895 -0.704) 5.040 4.903 ( 1.789 -2.501 -0.206) 3.082 4.956 ( 6.477 0.834 0.955) 6.600 5.064 ( -1.243 -0.637 -2.124) 2.542 5.354 ( -4.301 2.787 -2.376) 5.649 5.466 ( -1.506 -0.678 3.994) 4.322 5.610 ( 1.097 2.113 1.466) 2.796 6.557 ( -0.599 0.144 0.968) 1.148 6.755 ( -4.873 -3.724 -4.695) 7.724 7.342 ( -0.321 1.112 4.256) 4.410 7.513 ( -2.679 3.076 4.353) 5.966 8.153 ( -1.285 -2.506 -2.357) 3.673 8.613 ( 9.018 0.698 -2.413) 9.362 ======================= Grid point 16 (12/125) ======================= q-point: (-0.22 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.827 ( -14.309 -3.757 -2.407) 14.989 0.982 ( -16.308 -3.146 3.628) 17.000 1.576 ( -20.270 -3.836 -5.111) 21.254 1.929 ( 10.154 8.297 3.205) 13.498 2.027 ( 6.362 0.202 -0.873) 6.425 2.171 ( 7.459 -3.156 -1.493) 8.235 2.399 ( 1.713 -3.362 3.527) 5.165 2.502 ( 0.800 -1.876 -4.314) 4.772 2.527 ( 2.512 0.398 -5.203) 5.791 2.814 ( -1.372 3.726 -1.391) 4.207 3.075 ( 8.314 -0.393 2.323) 8.641 3.360 ( -5.689 0.346 -1.485) 5.890 3.412 ( -7.969 -0.650 2.958) 8.525 3.620 ( -2.611 -2.091 -1.385) 3.620 3.803 ( 0.409 2.154 -0.291) 2.212 3.984 ( -0.026 -0.380 0.547) 0.666 4.361 ( -0.906 -0.201 -3.320) 3.447 4.628 ( 11.303 1.726 -1.331) 11.511 4.893 ( -2.233 -2.122 3.755) 4.856 5.031 ( 0.513 0.195 -3.566) 3.608 5.077 ( 6.072 0.910 0.792) 6.191 5.299 ( -3.556 1.404 -1.296) 4.037 5.439 ( -4.168 -0.217 2.398) 4.814 5.651 ( 1.462 0.474 1.639) 2.247 6.552 ( -1.498 0.232 2.448) 2.879 6.621 ( -4.016 -3.018 -4.235) 6.571 7.372 ( -0.038 0.158 4.343) 4.346 7.530 ( -1.492 2.848 2.961) 4.371 8.102 ( -1.561 -1.185 -1.498) 2.466 8.744 ( 8.482 0.386 -3.123) 9.047 ======================= Grid point 17 (13/125) ======================= q-point: (-0.11 0.11 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.553 ( -16.893 0.977 0.735) 16.937 0.683 ( -20.223 -0.567 2.191) 20.349 1.108 ( -31.172 -0.106 -2.023) 31.238 2.063 ( 5.554 -0.335 0.216) 5.568 2.164 ( 3.044 2.049 -1.905) 4.134 2.333 ( 13.212 1.420 2.515) 13.524 2.388 ( 4.151 -4.691 -2.092) 6.604 2.499 ( -1.232 -2.163 -0.757) 2.602 2.508 ( -0.050 0.699 -1.152) 1.349 2.869 ( 0.957 4.786 1.463) 5.095 3.192 ( -2.127 -0.777 4.530) 5.064 3.293 ( -3.009 -0.452 -3.945) 4.982 3.318 ( 5.491 -0.233 2.744) 6.142 3.577 ( -1.565 -0.454 -2.123) 2.676 3.817 ( 0.224 0.237 -0.209) 0.387 3.976 ( -0.751 0.126 0.395) 0.858 4.309 ( -2.028 -0.725 -2.544) 3.334 4.812 ( 11.589 -1.363 -2.143) 11.864 4.840 ( -5.997 0.863 5.196) 7.982 5.047 ( 1.424 4.015 -2.643) 5.014 5.156 ( 4.227 -5.922 0.885) 7.329 5.252 ( -3.813 3.306 -0.309) 5.056 5.366 ( -4.109 -0.229 -1.444) 4.361 5.682 ( 1.411 -0.204 0.084) 1.428 6.535 ( -2.237 -0.777 -2.019) 3.111 6.545 ( -2.305 0.623 4.112) 4.755 7.388 ( -0.809 -0.163 2.402) 2.540 7.548 ( 0.456 0.361 0.276) 0.644 8.067 ( -1.642 0.017 0.161) 1.650 8.845 ( 6.420 -0.097 -2.383) 6.848 ======================= Grid point 19 (14/125) ======================= q-point: ( 0.11 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.646 ( -10.237 11.298 7.915) 17.178 0.671 ( -7.095 12.704 6.719) 16.028 1.325 ( -10.618 21.195 17.623) 29.539 2.021 ( 3.697 -2.092 -3.550) 5.536 2.152 ( 2.951 -0.768 -3.598) 4.716 2.284 ( 3.947 -5.270 -3.238) 7.337 2.434 ( 1.432 -13.473 3.395) 13.968 2.513 ( -1.723 3.488 2.787) 4.786 2.572 ( -2.867 2.664 3.587) 5.309 2.873 ( 3.223 -0.470 1.909) 3.776 3.123 ( -1.206 0.777 -1.576) 2.131 3.298 ( 1.755 -10.983 -0.999) 11.167 3.371 ( 1.555 -0.088 -1.133) 1.926 3.687 ( 0.137 -6.196 7.226) 9.519 3.851 ( 2.473 1.239 5.487) 6.145 3.962 ( -0.254 -0.391 -0.998) 1.101 4.361 ( -2.051 4.047 2.798) 5.331 4.743 ( -1.809 4.545 -5.040) 7.024 4.867 ( 5.753 -8.471 3.374) 10.782 5.079 ( -1.315 -2.415 1.394) 3.083 5.149 ( -2.856 -4.889 -0.600) 5.694 5.229 ( 0.864 9.188 -1.606) 9.368 5.373 ( 0.390 2.296 -0.958) 2.518 5.617 ( 0.701 -0.375 -5.877) 5.930 6.534 ( -0.732 0.496 1.819) 2.023 6.589 ( -2.176 2.120 3.956) 4.988 7.345 ( 4.046 3.374 -3.210) 6.170 7.524 ( 0.054 1.492 -0.525) 1.582 8.095 ( -0.885 0.530 2.530) 2.732 8.859 ( 0.786 -8.685 -0.788) 8.756 ======================= Grid point 20 (15/125) ======================= q-point: ( 0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.751 ( 1.374 12.209 10.196) 15.966 0.800 ( 1.838 14.251 5.997) 15.570 1.521 ( -2.036 17.619 15.486) 23.545 2.027 ( -2.563 -1.776 -5.055) 5.939 2.089 ( 0.329 -0.303 -2.126) 2.172 2.261 ( -1.720 -11.932 -2.924) 12.405 2.365 ( 5.245 -6.605 2.924) 8.926 2.512 ( -3.862 1.935 3.202) 5.377 2.616 ( -0.031 2.981 4.834) 5.679 2.879 ( -2.361 -4.018 4.028) 6.160 3.114 ( -0.071 -3.323 -2.503) 4.161 3.229 ( 6.090 -8.634 -4.548) 11.503 3.385 ( 3.221 1.266 -5.762) 6.722 3.643 ( -1.964 -7.446 8.547) 11.504 3.848 ( -2.796 -0.917 0.396) 2.969 3.983 ( 0.945 1.101 2.622) 2.996 4.365 ( -4.572 3.765 0.424) 5.938 4.792 ( 2.230 -0.343 -1.579) 2.754 4.852 ( 2.481 -6.321 1.778) 7.019 4.997 ( -1.754 -0.685 1.656) 2.508 5.113 ( -1.236 -0.570 -0.853) 1.606 5.317 ( -1.991 7.261 -1.964) 7.781 5.368 ( -0.860 3.241 0.297) 3.366 5.601 ( 1.832 -1.177 -4.376) 4.888 6.522 ( -0.830 0.745 0.124) 1.122 6.676 ( 3.121 3.933 7.184) 8.765 7.458 ( 5.990 4.170 -1.268) 7.407 7.520 ( -2.342 3.665 -2.720) 5.130 8.110 ( 0.457 -0.156 2.745) 2.787 8.715 ( -3.668 -13.132 -2.489) 13.860 ======================= Grid point 21 (16/125) ======================= q-point: ( 0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.972 ( 6.612 9.975 4.718) 12.864 1.027 ( 5.708 11.556 8.582) 15.484 1.692 ( -0.917 6.119 6.299) 8.830 1.878 ( -6.269 -1.081 -5.891) 8.670 2.099 ( -1.422 -12.862 -2.103) 13.110 2.144 ( 2.061 2.142 1.228) 3.217 2.348 ( -8.277 -4.857 3.792) 10.318 2.417 ( -5.424 -0.390 3.218) 6.318 2.712 ( 5.245 1.836 6.501) 8.553 2.881 ( 5.542 -5.076 4.867) 8.954 3.000 ( -0.187 -10.284 -6.501) 12.167 3.264 ( 2.167 2.285 -6.782) 7.478 3.459 ( 8.961 2.505 -6.535) 11.370 3.616 ( -0.691 -4.796 8.331) 9.638 3.804 ( -2.630 2.022 -0.630) 3.377 4.039 ( 2.179 2.298 2.795) 4.224 4.290 ( -6.367 1.755 -1.854) 6.860 4.688 ( -6.094 -6.559 4.765) 10.142 4.929 ( 4.062 -2.056 -1.298) 4.734 5.021 ( 1.557 -1.736 1.232) 2.637 5.071 ( -1.647 0.671 -1.248) 2.173 5.270 ( -3.098 0.937 1.362) 3.512 5.443 ( 0.574 8.935 -1.540) 9.085 5.589 ( 0.411 -0.341 -3.400) 3.441 6.527 ( 0.396 1.138 -0.874) 1.489 6.810 ( 2.632 3.655 8.855) 9.934 7.483 ( -3.574 5.069 -6.417) 8.924 7.570 ( 2.138 3.754 3.741) 5.715 8.138 ( 1.619 -0.539 1.963) 2.601 8.510 ( -2.550 -14.736 -4.862) 15.725 ======================= Grid point 22 (17/125) ======================= q-point: ( 0.44 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.170 ( 5.654 7.781 0.554) 9.634 1.277 ( 6.632 8.594 9.395) 14.356 1.596 ( -10.184 -4.438 -2.295) 11.343 1.829 ( -0.292 1.946 -1.378) 2.402 1.976 ( 0.391 -7.425 -3.521) 8.226 2.113 ( -5.408 -7.874 2.293) 9.823 2.200 ( -3.710 -1.973 4.901) 6.456 2.409 ( -0.487 -0.321 3.699) 3.744 2.816 ( 3.734 -8.541 -1.013) 9.376 2.878 ( 0.036 -3.155 1.595) 3.536 3.009 ( 7.856 1.902 -1.798) 8.280 3.248 ( 1.678 2.263 -7.388) 7.907 3.565 ( 2.047 0.244 -1.318) 2.447 3.673 ( 7.264 1.315 3.904) 8.351 3.801 ( -3.297 6.953 0.425) 7.706 4.105 ( -0.803 5.997 -3.060) 6.780 4.220 ( 0.710 -4.108 3.171) 5.237 4.555 ( -8.258 -5.691 6.567) 11.988 4.900 ( -2.101 -3.666 -0.471) 4.251 4.972 ( -4.025 -2.747 -0.524) 4.901 5.062 ( 0.982 0.442 -2.151) 2.406 5.316 ( 4.578 0.017 3.445) 5.730 5.502 ( -0.918 6.880 -4.051) 8.037 5.578 ( -0.680 2.394 -0.878) 2.640 6.541 ( 0.721 1.182 -1.152) 1.801 6.911 ( 0.158 1.516 7.620) 7.771 7.427 ( -4.012 4.816 -6.601) 9.103 7.639 ( -2.443 4.069 8.229) 9.499 8.176 ( 2.492 0.220 -0.347) 2.526 8.331 ( 1.843 -13.902 -6.456) 15.438 ======================= Grid point 23 (18/125) ======================= q-point: ( 0.56 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.291 ( 2.329 3.555 0.254) 4.257 1.381 ( -11.044 -1.143 0.674) 11.124 1.490 ( 4.518 8.027 6.375) 11.202 1.821 ( 1.304 -3.072 -1.594) 3.699 1.948 ( 3.242 -0.747 -3.830) 5.073 1.986 ( -2.694 -9.127 2.123) 9.750 2.168 ( 2.376 -5.643 2.274) 6.532 2.425 ( -0.425 -0.192 4.543) 4.567 2.678 ( 0.702 -10.827 -13.451) 17.282 2.936 ( -0.182 0.284 7.610) 7.617 3.040 ( -2.324 3.291 -3.470) 5.317 3.367 ( 9.339 6.213 -3.280) 11.687 3.561 ( -0.681 -1.410 1.449) 2.133 3.796 ( -0.531 3.056 -0.114) 3.104 3.831 ( -0.685 8.896 0.436) 8.933 4.099 ( 2.746 0.978 -5.742) 6.440 4.222 ( -4.485 -5.996 7.372) 10.508 4.432 ( -2.577 -5.662 5.410) 8.244 4.841 ( -1.673 -0.136 -1.694) 2.385 4.893 ( -1.312 -1.514 -0.651) 2.107 5.077 ( 1.020 -0.131 -0.243) 1.056 5.397 ( 4.271 -2.184 1.408) 4.999 5.492 ( -2.862 4.838 -3.911) 6.848 5.606 ( -0.471 4.092 1.210) 4.293 6.556 ( 0.560 0.909 -0.281) 1.104 6.908 ( -4.109 -1.949 1.512) 4.792 7.381 ( -2.387 2.589 -2.070) 4.084 7.669 ( -5.917 5.386 9.922) 12.746 8.164 ( 0.495 -4.238 -4.430) 6.151 8.306 ( 9.448 -4.795 -3.932) 11.301 ======================= Grid point 24 (19/125) ======================= q-point: (-0.33 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.210 ( -9.586 -0.699 0.976) 9.660 1.334 ( -4.529 3.838 3.303) 6.794 1.657 ( 4.027 8.569 3.122) 9.970 1.806 ( 2.395 -4.285 -2.085) 5.333 1.874 ( 2.153 -11.684 -1.804) 12.017 1.997 ( 3.000 2.260 -1.776) 4.155 2.224 ( 8.274 -4.534 0.344) 9.441 2.441 ( -0.793 -1.089 4.767) 4.954 2.529 ( -0.167 -3.835 -10.614) 11.287 2.925 ( -0.472 -2.442 -2.643) 3.629 3.035 ( -5.960 7.167 5.586) 10.867 3.506 ( 2.653 5.996 -2.349) 6.965 3.534 ( -2.642 -0.252 -1.050) 2.854 3.802 ( -1.466 0.084 1.793) 2.318 3.848 ( -4.427 2.424 -0.186) 5.050 4.028 ( -8.538 -2.171 3.012) 9.310 4.219 ( 9.964 -3.378 0.385) 10.528 4.404 ( 1.205 -5.043 -0.967) 5.274 4.834 ( 1.839 0.198 -1.160) 2.183 4.913 ( 2.740 2.491 0.223) 3.709 5.081 ( -0.612 -0.042 0.877) 1.070 5.406 ( -0.862 1.488 -5.641) 5.898 5.491 ( -0.380 0.518 3.823) 3.876 5.633 ( -0.691 2.064 0.912) 2.361 6.574 ( 0.218 0.729 1.752) 1.910 6.786 ( -6.169 -3.633 -3.149) 7.821 7.371 ( -0.597 0.112 1.962) 2.054 7.670 ( -6.733 5.360 6.793) 10.964 8.122 ( 0.781 -2.333 -2.273) 3.350 8.422 ( 11.131 -1.755 -4.079) 11.984 ======================= Grid point 25 (20/125) ======================= q-point: (-0.22 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.039 ( -13.227 1.056 2.052) 13.427 1.232 ( -13.390 1.781 0.696) 13.526 1.747 ( -3.785 -0.735 -1.554) 4.157 1.841 ( 8.329 -10.366 -3.666) 13.793 1.876 ( 8.186 9.179 2.135) 12.482 2.056 ( 3.270 0.413 1.366) 3.567 2.273 ( 5.326 -7.075 -4.746) 10.047 2.434 ( 0.841 -0.884 -0.978) 1.563 2.519 ( 0.733 3.341 0.915) 3.541 2.905 ( 0.474 2.577 0.306) 2.638 3.046 ( -2.914 5.592 4.621) 7.817 3.462 ( -5.209 1.381 -2.081) 5.777 3.528 ( -5.228 -0.855 -1.095) 5.410 3.656 ( -6.811 -7.142 5.021) 11.073 3.817 ( -1.779 1.917 -2.217) 3.429 4.007 ( -0.422 1.480 3.636) 3.948 4.320 ( 2.290 -0.159 -6.396) 6.796 4.413 ( 11.301 -5.034 -0.485) 12.381 4.883 ( 3.923 0.077 1.425) 4.174 4.985 ( 2.536 1.553 -0.152) 2.978 5.075 ( -1.080 1.127 1.235) 1.990 5.362 ( -3.114 4.008 -5.352) 7.376 5.496 ( -1.969 -1.690 2.859) 3.861 5.636 ( 0.353 -0.765 0.061) 0.845 6.596 ( -0.562 0.677 3.554) 3.662 6.648 ( -4.854 -2.071 -1.968) 5.632 7.382 ( 0.529 -0.862 2.646) 2.833 7.629 ( -5.486 1.800 0.653) 5.810 8.112 ( -0.774 0.443 1.046) 1.375 8.564 ( 10.877 -0.592 -3.649) 11.488 ======================= Grid point 26 (21/125) ======================= q-point: (-0.11 0.22 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.853 ( -14.996 3.850 4.513) 16.126 0.998 ( -16.871 3.176 -1.895) 17.271 1.555 ( -20.316 4.187 2.788) 20.930 1.898 ( 11.359 -6.841 -5.306) 14.283 2.107 ( 3.500 -0.026 -0.442) 3.528 2.141 ( 10.330 2.407 4.808) 11.645 2.281 ( 6.777 -0.919 -2.511) 7.286 2.431 ( 0.881 -0.465 -4.440) 4.551 2.554 ( -0.622 0.241 5.305) 5.347 2.971 ( -2.785 6.025 3.940) 7.719 3.135 ( 6.908 3.237 1.686) 7.813 3.319 ( -8.265 -8.651 -1.021) 12.008 3.392 ( -4.905 1.377 3.876) 6.402 3.603 ( -2.477 -0.088 0.666) 2.566 3.800 ( 0.647 -0.512 -2.145) 2.299 4.013 ( -2.315 0.652 2.424) 3.414 4.297 ( 0.911 0.802 -4.608) 4.765 4.582 ( 12.907 -2.484 -1.414) 13.220 4.951 ( -1.095 1.683 3.398) 3.947 5.009 ( 3.743 -2.746 0.755) 4.703 5.089 ( 0.128 1.021 0.469) 1.131 5.324 ( -2.837 4.357 -4.414) 6.820 5.421 ( -5.020 -2.172 -0.677) 5.511 5.643 ( 1.957 -1.255 -1.434) 2.732 6.555 ( -2.346 -0.501 -1.908) 3.065 6.631 ( -2.511 1.708 7.300) 7.907 7.396 ( 0.225 -1.494 1.475) 2.111 7.544 ( -2.585 -2.267 -4.327) 5.527 8.109 ( -2.078 1.212 2.444) 3.429 8.708 ( 9.357 0.598 -1.663) 9.522 ======================= Grid point 28 (22/125) ======================= q-point: ( 0.11 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.924 ( -8.022 7.381 6.200) 12.541 0.955 ( -10.622 9.799 4.139) 15.033 1.683 ( -5.450 8.905 4.323) 11.300 1.896 ( 10.299 -0.177 0.252) 10.304 2.020 ( 3.964 -3.880 -1.262) 5.689 2.181 ( 0.400 -5.557 -2.420) 6.074 2.347 ( -0.022 -7.930 0.772) 7.967 2.566 ( 2.234 1.416 3.049) 4.037 2.692 ( -6.871 1.061 11.230) 13.208 2.861 ( 1.666 0.300 2.572) 3.079 3.006 ( 1.754 -7.875 -4.520) 9.248 3.339 ( -1.665 4.174 -4.882) 6.636 3.351 ( -6.138 1.015 -3.232) 7.011 3.669 ( -0.508 -4.180 2.826) 5.071 3.826 ( 6.707 3.935 2.907) 8.301 3.962 ( -2.331 -2.113 -1.739) 3.595 4.426 ( 0.784 2.719 3.019) 4.138 4.660 ( 8.369 -7.281 2.111) 11.292 4.839 ( -4.696 1.231 -2.203) 5.331 5.055 ( 1.854 -5.859 -0.726) 6.188 5.121 ( 1.750 -1.163 5.552) 5.936 5.313 ( -0.242 8.235 0.287) 8.243 5.372 ( -0.972 2.307 -4.689) 5.315 5.584 ( -0.320 0.606 -5.082) 5.128 6.556 ( 0.259 1.139 2.003) 2.318 6.692 ( -5.621 0.614 3.117) 6.457 7.303 ( 2.352 3.501 -3.913) 5.753 7.529 ( 1.683 0.465 3.979) 4.346 8.133 ( -2.070 0.077 1.634) 2.638 8.736 ( 3.387 -7.650 -3.580) 9.100 ======================= Grid point 29 (23/125) ======================= q-point: ( 0.22 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.944 ( -4.388 11.129 2.049) 12.137 0.971 ( -3.883 11.243 10.077) 15.589 1.743 ( -1.434 6.662 6.312) 9.289 2.004 ( 2.460 3.760 -3.819) 5.897 2.062 ( 1.924 -3.065 -2.426) 4.357 2.168 ( 9.504 -9.805 4.845) 14.489 2.188 ( -4.719 -10.595 -2.094) 11.786 2.633 ( -0.438 -2.464 10.597) 10.888 2.655 ( -2.435 1.670 3.159) 4.324 2.911 ( 1.479 -2.106 -3.359) 4.232 2.985 ( 4.926 -3.973 -0.044) 6.328 3.159 ( -11.539 -1.640 -3.187) 12.082 3.355 ( 0.809 5.884 -9.229) 10.975 3.627 ( -0.215 -6.110 3.172) 6.887 3.871 ( -1.978 -1.698 -0.805) 2.728 3.987 ( 3.306 0.986 4.703) 5.833 4.440 ( -1.717 0.671 1.151) 2.174 4.720 ( 6.564 -8.255 2.137) 10.761 4.798 ( -1.913 3.457 -1.775) 4.332 5.009 ( -1.186 -2.778 0.691) 3.099 5.159 ( -1.383 -0.054 4.467) 4.676 5.364 ( 1.240 0.528 -3.817) 4.048 5.416 ( 1.150 10.447 0.821) 10.542 5.543 ( -0.646 -0.253 -5.081) 5.128 6.553 ( -2.058 -0.045 0.678) 2.167 6.719 ( 2.071 4.575 7.291) 8.854 7.382 ( 5.306 5.493 -5.422) 9.366 7.571 ( -0.708 2.005 3.201) 3.843 8.118 ( -0.539 -1.071 1.672) 2.058 8.626 ( -2.018 -12.650 -4.318) 13.519 ======================= Grid point 30 (24/125) ======================= q-point: ( 0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.017 ( 0.983 8.550 1.303) 8.705 1.123 ( 1.786 10.943 9.280) 14.458 1.786 ( -2.405 0.025 4.293) 4.921 1.939 ( -5.337 1.053 -6.510) 8.484 2.000 ( -1.725 -12.532 0.274) 12.653 2.127 ( 3.495 3.768 -1.097) 5.255 2.304 ( 8.506 -4.816 2.829) 10.176 2.577 ( -6.695 -5.362 5.397) 10.134 2.690 ( 1.398 -2.006 2.025) 3.175 2.848 ( -5.733 -1.007 -0.503) 5.842 2.915 ( -3.008 -6.291 2.407) 7.377 3.122 ( 9.309 -1.212 -1.951) 9.588 3.363 ( 1.093 6.053 -12.177) 13.643 3.602 ( 0.996 -4.881 3.828) 6.283 3.852 ( -0.325 3.752 -0.626) 3.817 4.049 ( 0.839 -0.255 5.431) 5.502 4.392 ( -4.749 -0.143 -0.736) 4.808 4.716 ( -0.970 -5.392 2.762) 6.135 4.835 ( 4.350 1.196 -2.175) 5.008 4.985 ( 0.011 -2.574 1.050) 2.780 5.149 ( -3.395 2.313 3.774) 5.578 5.340 ( -3.199 0.679 -1.521) 3.606 5.509 ( 0.268 2.696 -2.722) 3.840 5.535 ( 2.584 4.528 -0.800) 5.275 6.533 ( -0.692 0.576 -0.411) 0.990 6.866 ( 2.775 4.996 10.523) 11.975 7.479 ( 4.637 5.046 -9.050) 11.353 7.591 ( -0.477 3.170 2.523) 4.079 8.117 ( 0.883 -1.939 1.692) 2.721 8.417 ( -4.927 -14.179 -3.724) 15.466 ======================= Grid point 31 (25/125) ======================= q-point: ( 0.44 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.135 ( 5.293 4.900 -0.941) 7.275 1.316 ( 4.707 7.565 8.473) 12.295 1.700 ( -7.320 -1.473 0.101) 7.467 1.854 ( -2.843 -2.193 -1.279) 3.812 1.908 ( -0.846 -3.785 0.772) 3.954 2.142 ( -2.521 0.387 -5.244) 5.832 2.279 ( -7.160 -8.806 0.604) 11.365 2.451 ( -1.187 -4.118 4.704) 6.363 2.667 ( -1.387 -4.778 -4.657) 6.815 2.853 ( 6.557 1.989 3.147) 7.540 2.932 ( 3.637 -0.327 7.921) 8.723 3.202 ( 0.803 0.322 -5.145) 5.218 3.409 ( 10.870 1.408 -9.059) 14.220 3.611 ( 2.087 -4.181 4.251) 6.318 3.908 ( -0.822 8.241 -0.158) 8.284 4.097 ( 3.302 -1.168 3.707) 5.100 4.295 ( -7.311 2.144 -1.865) 7.844 4.646 ( -4.623 -3.406 2.235) 6.162 4.874 ( 1.556 -2.943 0.118) 3.331 4.967 ( 0.684 -2.716 0.785) 2.908 5.125 ( -6.048 3.363 0.635) 6.949 5.302 ( -0.496 -0.176 2.524) 2.578 5.514 ( 1.662 0.752 -4.552) 4.904 5.610 ( 0.262 5.346 0.986) 5.442 6.535 ( 0.430 1.041 -1.028) 1.525 6.987 ( -0.688 2.418 10.014) 10.325 7.472 ( -2.143 3.866 -9.310) 10.305 7.690 ( 5.702 4.277 2.685) 7.617 8.130 ( 1.911 -2.490 1.647) 3.545 8.194 ( -4.460 -11.699 -3.984) 13.139 ======================= Grid point 32 (26/125) ======================= q-point: ( 0.56 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.240 ( 5.179 1.396 -2.576) 5.950 1.489 ( 4.096 1.126 4.530) 6.211 1.596 ( -7.739 6.974 5.240) 11.661 1.779 ( -2.669 -3.134 -1.258) 4.304 1.891 ( 0.921 0.717 -1.835) 2.175 2.008 ( -7.269 -8.586 3.341) 11.735 2.117 ( -0.977 -3.124 -7.783) 8.443 2.450 ( 0.678 -4.083 3.414) 5.366 2.560 ( -3.235 -2.055 -3.033) 4.887 2.959 ( 0.538 -0.760 3.894) 4.004 3.087 ( 2.986 4.790 4.738) 7.369 3.209 ( 9.820 3.180 -7.139) 12.550 3.533 ( 5.288 -0.670 -2.265) 5.792 3.665 ( 9.074 -5.365 1.851) 10.702 3.934 ( -2.944 4.902 -0.815) 5.776 4.167 ( 3.223 -6.322 2.912) 7.670 4.186 ( -7.617 8.097 -4.496) 11.991 4.535 ( -7.468 -3.079 3.466) 8.790 4.862 ( 0.339 -1.122 1.393) 1.820 4.930 ( -4.828 -0.539 -0.190) 4.862 5.075 ( -1.511 1.732 0.492) 2.351 5.332 ( 2.466 -1.553 1.563) 3.306 5.521 ( 0.581 1.972 -3.074) 3.698 5.653 ( -0.340 3.005 0.920) 3.161 6.551 ( 0.924 1.138 -0.572) 1.574 6.981 ( -5.537 -1.930 3.044) 6.607 7.417 ( -1.967 1.245 -3.892) 4.535 7.850 ( 2.213 8.279 7.272) 11.240 8.019 ( 0.434 -10.497 -5.756) 11.979 8.166 ( 3.346 -0.429 -0.652) 3.436 ======================= Grid point 33 (27/125) ======================= q-point: (-0.33 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.285 ( 1.416 -0.471 -1.687) 2.252 1.465 ( -6.051 3.052 2.021) 7.072 1.685 ( 2.264 -1.012 1.254) 2.779 1.719 ( -0.739 2.903 1.158) 3.212 1.823 ( -5.492 -7.054 1.501) 9.065 1.952 ( 4.540 4.856 -4.231) 7.880 2.095 ( 3.439 -2.065 -1.968) 4.468 2.419 ( 0.597 -3.155 -1.991) 3.778 2.530 ( -1.814 1.944 4.783) 5.472 2.917 ( -2.434 -1.611 -2.127) 3.612 3.179 ( -0.009 3.849 7.501) 8.431 3.406 ( 9.964 5.237 -7.473) 13.511 3.550 ( -0.337 -0.135 -0.009) 0.363 3.774 ( 8.778 -7.332 1.947) 11.601 3.922 ( -0.814 0.486 -2.431) 2.609 4.061 ( -6.408 -1.601 0.707) 6.643 4.166 ( -2.258 -1.072 0.279) 2.515 4.416 ( -6.628 -0.542 0.503) 6.669 4.856 ( -3.444 1.656 -0.587) 3.866 4.898 ( 2.193 2.324 0.902) 3.320 5.089 ( 0.336 0.390 1.344) 1.439 5.360 ( 2.638 -0.518 -2.149) 3.442 5.529 ( -0.643 0.998 0.767) 1.414 5.662 ( -0.824 0.110 0.088) 0.836 6.580 ( 1.221 1.107 1.160) 2.015 6.843 ( -7.211 -3.854 -2.275) 8.487 7.389 ( -0.855 -1.159 1.382) 1.996 7.845 ( -6.986 -0.457 -1.754) 7.217 8.066 ( 5.880 3.854 3.823) 8.003 8.229 ( 7.093 -0.864 -2.399) 7.538 ======================= Grid point 34 (28/125) ======================= q-point: (-0.22 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.243 ( -7.288 1.005 1.682) 7.547 1.411 ( -5.851 1.830 -2.751) 6.720 1.566 ( 1.492 -9.659 -7.722) 12.456 1.780 ( 2.331 -0.830 5.617) 6.138 1.878 ( 3.848 9.709 4.698) 11.451 2.047 ( 2.931 6.239 -2.711) 7.407 2.117 ( 4.157 -4.452 -2.939) 6.763 2.418 ( 0.593 1.458 -1.525) 2.192 2.567 ( -0.626 2.184 5.993) 6.409 2.891 ( 1.680 0.876 1.080) 2.181 3.217 ( -5.348 3.076 7.431) 9.658 3.456 ( 1.745 -1.520 -9.866) 10.134 3.549 ( -0.065 2.466 -2.730) 3.679 3.756 ( -9.488 -8.388 4.828) 13.553 3.871 ( 0.826 -2.542 1.722) 3.180 3.993 ( 1.772 -3.959 0.092) 4.339 4.217 ( 5.724 4.376 3.498) 8.009 4.314 ( -3.949 0.046 -5.558) 6.818 4.851 ( 0.900 1.688 -0.060) 1.914 4.962 ( 2.492 2.330 -0.969) 3.547 5.100 ( -0.199 0.114 1.476) 1.494 5.384 ( 1.068 2.745 -3.786) 4.797 5.523 ( -1.517 -1.090 2.644) 3.237 5.625 ( -1.325 -3.394 -1.170) 3.826 6.614 ( 0.169 0.127 0.642) 0.676 6.709 ( -4.211 -1.136 1.601) 4.646 7.380 ( 0.032 -2.056 2.374) 3.141 7.699 ( -5.761 -2.952 -7.436) 9.859 8.167 ( -1.480 4.056 5.452) 6.955 8.370 ( 11.226 1.463 -1.416) 11.409 ======================= Grid point 35 (29/125) ======================= q-point: (-0.11 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( -11.033 1.722 3.116) 11.593 1.235 ( -12.428 2.188 -4.498) 13.397 1.581 ( 12.515 -7.808 -5.422) 15.715 1.808 ( -4.293 2.305 3.515) 6.008 2.074 ( 0.467 -2.132 0.812) 2.329 2.091 ( 5.790 6.302 3.721) 9.332 2.170 ( 5.673 6.889 -3.119) 9.453 2.422 ( -0.354 2.123 -1.250) 2.489 2.598 ( -0.946 -1.096 7.069) 7.216 3.012 ( 5.633 4.560 4.375) 8.466 3.169 ( -5.582 0.065 2.846) 6.265 3.343 ( -5.644 -7.590 -5.116) 10.754 3.506 ( -5.329 -0.586 3.869) 6.611 3.622 ( -0.269 -0.663 -2.570) 2.668 3.814 ( -5.285 1.760 -2.912) 6.285 4.039 ( 3.344 -5.290 6.328) 8.900 4.245 ( 0.967 1.480 -6.635) 6.867 4.403 ( 8.509 3.855 3.022) 9.819 4.906 ( 4.387 0.138 0.789) 4.460 4.988 ( 0.209 0.397 -2.486) 2.526 5.110 ( 0.045 0.327 1.979) 2.006 5.374 ( -2.762 1.571 -3.405) 4.658 5.475 ( -4.251 -1.614 0.140) 4.549 5.583 ( 2.021 -2.665 -1.750) 3.774 6.572 ( -1.905 -0.813 -1.895) 2.807 6.730 ( -1.132 2.615 8.385) 8.855 7.376 ( 0.507 -2.916 0.728) 3.048 7.534 ( -4.180 -3.459 -7.943) 9.619 8.181 ( -2.834 1.748 3.099) 4.548 8.556 ( 9.947 2.181 -0.109) 10.184 ======================= Grid point 37 (30/125) ======================= q-point: ( 0.11 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.117 ( -6.026 4.474 3.368) 8.226 1.192 ( -5.888 6.188 5.343) 10.075 1.599 ( 12.143 -1.276 -2.052) 12.381 1.855 ( -0.289 0.048 0.142) 0.326 1.980 ( -0.533 0.474 -1.032) 1.255 2.128 ( -1.082 -4.494 -2.024) 5.046 2.287 ( -0.538 -8.605 1.904) 8.829 2.525 ( 2.632 -5.205 3.676) 6.894 2.753 ( 3.805 -2.037 -9.037) 10.014 2.899 ( -8.912 -2.584 9.340) 13.166 3.050 ( -4.358 4.062 8.076) 10.036 3.311 ( 2.164 5.156 -6.410) 8.506 3.503 ( -5.673 4.344 -1.691) 7.343 3.684 ( -5.747 0.002 -3.303) 6.628 3.754 ( 8.291 5.445 -0.561) 9.935 3.972 ( -2.252 -3.654 0.335) 4.305 4.378 ( 9.679 -0.142 3.613) 10.332 4.510 ( 1.020 -8.337 -0.317) 8.405 4.902 ( -2.697 -0.672 -0.402) 2.809 4.955 ( 4.010 -2.112 0.973) 4.636 5.117 ( 0.292 -1.920 2.689) 3.317 5.364 ( 0.096 4.644 -1.446) 4.865 5.425 ( -2.605 4.292 0.439) 5.040 5.564 ( 0.921 1.052 -3.368) 3.647 6.571 ( 0.729 1.187 1.951) 2.397 6.786 ( -4.962 -1.037 -1.280) 5.228 7.296 ( 0.909 4.626 -1.557) 4.965 7.527 ( 3.064 0.441 6.818) 7.488 8.186 ( -3.312 0.158 1.201) 3.526 8.584 ( 3.248 -6.978 -5.515) 9.468 ======================= Grid point 38 (31/125) ======================= q-point: ( 0.22 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.102 ( -4.295 6.189 2.264) 7.866 1.212 ( -6.062 9.928 7.422) 13.799 1.749 ( 7.465 1.635 -1.180) 7.732 1.897 ( 6.927 -6.530 2.256) 9.784 1.979 ( 1.109 1.726 -3.035) 3.663 2.063 ( -0.041 -6.074 2.466) 6.555 2.159 ( -2.891 -10.566 -1.855) 11.110 2.532 ( 4.528 -10.557 1.260) 11.555 2.702 ( -0.231 -1.107 -6.402) 6.501 2.845 ( -0.676 0.061 6.059) 6.097 3.079 ( -5.835 3.488 7.285) 9.964 3.352 ( -2.036 9.198 -7.083) 11.786 3.376 ( -11.973 4.811 -5.317) 13.956 3.592 ( -0.681 -5.873 1.529) 6.107 3.887 ( -2.263 -0.481 -0.563) 2.381 3.948 ( 6.317 3.092 2.741) 7.548 4.439 ( 0.773 -5.134 0.117) 5.193 4.543 ( 9.013 -4.974 2.896) 10.694 4.857 ( -2.887 1.013 -0.339) 3.078 4.989 ( 1.705 -1.459 -0.068) 2.245 5.157 ( 4.061 -1.876 4.205) 6.140 5.323 ( -1.815 -0.272 -4.211) 4.593 5.509 ( 0.238 8.968 2.315) 9.265 5.548 ( -1.420 1.469 -3.871) 4.377 6.586 ( -1.658 -0.380 0.765) 1.866 6.765 ( 1.869 3.588 4.239) 5.860 7.348 ( 1.678 5.770 -4.470) 7.489 7.621 ( 0.837 1.991 7.756) 8.051 8.137 ( -2.718 -1.124 0.676) 3.018 8.491 ( 0.699 -11.455 -6.886) 13.384 ======================= Grid point 39 (32/125) ======================= q-point: ( 0.33 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.103 ( -3.154 5.261 -0.344) 6.144 1.276 ( -2.687 9.103 7.428) 12.052 1.830 ( -0.463 -0.092 4.037) 4.064 1.915 ( 2.200 -5.229 -0.592) 5.703 1.958 ( -1.744 -5.840 -2.956) 6.774 2.080 ( 3.443 -0.151 -2.673) 4.362 2.098 ( 10.107 -5.889 1.356) 11.776 2.489 ( 2.723 -9.114 -4.288) 10.434 2.685 ( 1.516 0.444 -1.356) 2.082 2.932 ( 0.771 0.743 13.104) 13.148 3.021 ( -1.713 -0.023 -3.149) 3.585 3.101 ( -17.409 -0.820 -0.956) 17.454 3.367 ( -2.669 5.726 -8.827) 10.855 3.564 ( 0.580 -2.459 1.277) 2.831 3.885 ( 0.445 5.894 -1.209) 6.033 4.057 ( 2.117 -1.031 6.008) 6.453 4.410 ( 0.261 -4.511 1.202) 4.675 4.637 ( 5.847 -2.801 0.755) 6.527 4.826 ( -1.648 1.610 -1.402) 2.697 4.980 ( -0.880 -1.470 -0.078) 1.715 5.225 ( 0.759 -0.333 5.302) 5.367 5.303 ( 3.811 -0.639 -4.158) 5.676 5.489 ( -3.148 0.328 -3.606) 4.799 5.604 ( 0.195 6.971 1.554) 7.145 6.551 ( -1.575 -0.431 -0.061) 1.634 6.920 ( 5.075 5.650 9.398) 12.083 7.398 ( 3.004 4.659 -7.324) 9.186 7.664 ( -2.733 2.949 3.689) 5.456 8.099 ( -0.329 -2.330 0.818) 2.491 8.331 ( -2.091 -12.045 -5.062) 13.231 ======================= Grid point 40 (33/125) ======================= q-point: ( 0.44 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.108 ( 0.608 2.022 -0.967) 2.322 1.363 ( 0.909 4.338 4.279) 6.161 1.807 ( -3.540 1.352 1.841) 4.213 1.849 ( -2.452 -3.667 1.548) 4.675 1.929 ( -0.652 -0.689 3.824) 3.940 2.078 ( 3.523 -2.487 -11.637) 12.410 2.251 ( 5.757 -3.176 2.006) 6.874 2.395 ( -1.913 -5.283 -2.696) 6.232 2.701 ( -1.043 0.475 0.759) 1.374 2.881 ( -5.870 -0.296 1.595) 6.090 2.932 ( -1.080 -0.954 5.541) 5.726 3.140 ( 7.994 1.466 4.734) 9.405 3.277 ( -2.909 0.857 -11.494) 11.887 3.569 ( 1.150 -1.748 1.042) 2.337 3.971 ( 1.622 8.737 -2.122) 9.136 4.074 ( -0.236 -4.534 5.176) 6.885 4.376 ( -1.980 -0.510 -0.146) 2.050 4.670 ( 0.027 -1.643 0.280) 1.667 4.825 ( 1.229 0.013 -0.795) 1.463 4.948 ( -0.576 -1.773 0.448) 1.918 5.244 ( -2.412 2.131 3.229) 4.560 5.334 ( -0.507 0.280 -0.683) 0.895 5.435 ( 1.704 -1.624 -3.077) 3.874 5.661 ( -0.110 3.721 0.744) 3.796 6.535 ( -0.244 0.188 -0.314) 0.440 7.082 ( 0.911 3.220 9.815) 10.370 7.428 ( 2.557 2.432 -9.986) 10.591 7.661 ( 0.054 1.356 1.390) 1.943 8.099 ( 1.451 -1.067 1.442) 2.307 8.168 ( -3.858 -7.492 -2.196) 8.709 ======================= Grid point 41 (34/125) ======================= q-point: (-0.44 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.151 ( 4.317 -0.512 -0.945) 4.449 1.425 ( 3.662 -1.927 0.323) 4.151 1.801 ( -2.830 6.010 2.053) 6.953 1.820 ( -2.539 2.900 3.170) 4.991 1.931 ( -3.599 1.392 4.989) 6.307 2.010 ( 0.109 -5.510 -12.115) 13.310 2.102 ( -9.911 -1.953 -1.540) 10.219 2.407 ( 1.538 -2.208 2.029) 3.369 2.655 ( -5.794 0.239 3.129) 6.589 2.942 ( 6.586 1.678 5.018) 8.448 3.035 ( 8.567 2.510 3.420) 9.560 3.115 ( -2.049 -0.314 -10.655) 10.855 3.351 ( 10.276 -0.939 1.038) 10.371 3.575 ( 1.347 -2.466 0.747) 2.907 3.991 ( -2.226 -3.205 1.514) 4.186 4.084 ( 2.207 0.922 -2.779) 3.666 4.338 ( -4.430 4.876 -1.976) 6.878 4.620 ( -4.593 -0.905 0.766) 4.744 4.837 ( 1.448 -1.736 1.086) 2.508 4.954 ( 1.042 0.225 0.815) 1.342 5.198 ( -7.839 3.286 1.141) 8.576 5.308 ( -0.104 -1.537 0.344) 1.578 5.475 ( 4.169 -0.370 -0.807) 4.262 5.678 ( -0.337 0.188 0.083) 0.395 6.542 ( 0.852 0.728 -0.416) 1.195 7.074 ( -6.296 -2.379 0.666) 6.764 7.409 ( 0.168 -0.840 -3.046) 3.164 7.740 ( 7.939 -1.637 -0.189) 8.108 8.063 ( -4.113 1.093 -0.108) 4.257 8.139 ( 1.416 2.250 2.209) 3.457 ======================= Grid point 43 (35/125) ======================= q-point: (-0.33 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.202 ( 4.308 -2.597 -1.390) 5.219 1.445 ( 4.562 -6.365 -3.422) 8.546 1.756 ( -10.889 1.205 0.830) 10.987 1.846 ( -2.826 -0.770 -2.980) 4.178 1.889 ( -2.825 10.515 7.375) 13.151 1.925 ( -0.049 4.086 -2.303) 4.690 2.044 ( 0.556 0.991 -2.291) 2.558 2.401 ( -0.827 0.322 1.167) 1.466 2.618 ( -2.783 1.249 5.668) 6.437 2.938 ( -3.834 -1.869 -3.261) 5.370 3.139 ( 8.676 0.867 -3.475) 9.386 3.297 ( 10.626 5.739 5.311) 13.193 3.477 ( 9.089 -5.135 -0.429) 10.448 3.576 ( 1.890 -3.330 -0.171) 3.832 3.931 ( -0.516 -4.050 0.166) 4.086 4.051 ( -2.488 -4.802 -2.807) 6.093 4.304 ( -6.070 9.283 -2.615) 11.396 4.530 ( -6.588 -0.282 0.494) 6.612 4.862 ( 1.978 -0.565 0.710) 2.176 4.958 ( -2.741 1.776 0.995) 3.415 5.128 ( -4.264 2.567 1.188) 5.117 5.308 ( 1.928 -0.652 -1.043) 2.287 5.526 ( 2.118 -0.492 1.787) 2.814 5.655 ( -0.431 -3.271 -1.075) 3.470 6.570 ( 1.714 1.065 0.324) 2.044 6.905 ( -7.492 -4.664 -4.203) 9.775 7.388 ( -0.307 -3.328 2.442) 4.139 7.782 ( 2.853 -5.691 -7.155) 9.577 8.095 ( 3.269 5.694 1.858) 6.823 8.210 ( -0.600 6.822 5.572) 8.829 ======================= Grid point 44 (36/125) ======================= q-point: (-0.22 -0.56 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( 4.200 -3.270 -2.681) 5.960 1.396 ( 0.715 -7.334 -5.621) 9.268 1.589 ( -10.077 -0.599 -1.330) 10.182 1.801 ( -1.617 2.223 2.255) 3.556 1.981 ( 1.384 3.962 4.752) 6.340 2.021 ( 1.414 6.267 0.831) 6.478 2.067 ( 1.677 8.567 -3.460) 9.390 2.430 ( 0.230 4.940 -0.236) 4.951 2.639 ( -1.409 0.593 7.382) 7.539 2.883 ( 0.946 0.814 -1.101) 1.665 3.249 ( 7.071 -0.287 -4.255) 8.257 3.373 ( -2.799 -5.160 -0.055) 5.871 3.559 ( -0.496 1.420 -2.154) 2.627 3.647 ( 15.150 -7.182 5.916) 17.779 3.860 ( -8.192 -4.615 -0.971) 9.453 3.960 ( 1.977 -3.915 0.040) 4.386 4.301 ( -4.322 11.300 -0.315) 12.103 4.410 ( -7.782 0.509 -1.511) 7.944 4.877 ( -0.883 1.481 -0.306) 1.751 4.947 ( 0.050 1.692 -0.664) 1.819 5.112 ( -0.831 0.862 -0.054) 1.199 5.351 ( 3.233 1.181 0.039) 3.442 5.548 ( -0.399 -1.047 2.756) 2.975 5.588 ( -0.965 -6.559 -2.446) 7.067 6.607 ( 0.860 0.232 -0.480) 1.012 6.762 ( -3.066 -1.849 0.323) 3.595 7.366 ( -0.030 -4.394 2.666) 5.140 7.675 ( -2.943 -3.790 -10.672) 11.702 8.201 ( 4.706 -0.026 -1.378) 4.903 8.330 ( 0.404 10.347 8.989) 13.712 ======================= Grid point 45 (37/125) ======================= q-point: (-0.11 0.44 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( -1.181 -2.234 -2.623) 3.642 1.331 ( 4.332 -4.768 -3.390) 7.279 1.412 ( -9.316 0.231 -2.065) 9.545 1.848 ( 1.504 1.530 3.178) 3.834 2.016 ( 1.628 -3.418 -0.804) 3.870 2.101 ( 2.637 5.147 2.747) 6.402 2.214 ( 1.938 13.395 -1.339) 13.601 2.458 ( -1.043 5.254 -1.696) 5.619 2.655 ( -2.083 -2.055 9.276) 9.727 2.990 ( 6.295 6.167 1.971) 9.029 3.213 ( -2.403 -8.310 -9.118) 12.569 3.298 ( -0.187 -3.169 1.266) 3.418 3.549 ( 0.042 1.101 -2.260) 2.515 3.656 ( -8.454 -7.082 3.538) 11.582 3.844 ( 10.570 -5.204 7.002) 13.705 3.946 ( -2.864 2.060 -3.163) 4.738 4.259 ( -5.509 1.159 -5.077) 7.581 4.423 ( 1.758 9.023 4.771) 10.357 4.879 ( -0.107 1.579 -0.296) 1.610 4.961 ( 1.280 0.533 -3.089) 3.386 5.114 ( 0.399 0.458 0.282) 0.670 5.388 ( -0.722 -1.955 -0.608) 2.171 5.508 ( 1.409 -3.965 -2.275) 4.784 5.529 ( -2.280 -0.990 1.945) 3.156 6.577 ( -1.269 -1.081 -1.919) 2.542 6.798 ( 1.762 2.555 6.583) 7.278 7.335 ( 0.166 -4.895 -0.373) 4.912 7.525 ( -4.027 -1.762 -8.300) 9.392 8.232 ( 0.313 0.095 -0.089) 0.339 8.482 ( 3.530 5.519 4.496) 7.946 ======================= Grid point 93 (38/125) ======================= q-point: ( 0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.401 ( -0.000 0.000 21.779) 21.779 0.401 ( -0.000 0.000 21.779) 21.779 0.719 ( -0.000 0.000 39.066) 39.066 2.137 ( 0.000 -0.000 -5.618) 5.618 2.137 ( 0.000 -0.000 -5.618) 5.618 2.378 ( 0.000 -0.000 -6.839) 6.839 2.419 ( -0.000 0.000 3.682) 3.682 2.419 ( -0.000 0.000 3.682) 3.682 2.830 ( -0.000 0.000 4.090) 4.090 2.929 ( -0.000 0.000 1.716) 1.716 2.929 ( -0.000 0.000 1.716) 1.716 3.547 ( 0.000 0.000 0.265) 0.265 3.547 ( 0.000 0.000 0.265) 0.265 3.792 ( 0.000 -0.000 -2.676) 2.676 3.967 ( 0.000 -0.000 -0.403) 0.403 4.177 ( 0.000 -0.000 -0.435) 0.435 4.297 ( 0.000 -0.000 -1.070) 1.070 4.697 ( 0.000 -0.000 -1.492) 1.492 4.697 ( 0.000 -0.000 -1.492) 1.492 5.111 ( 0.000 -0.000 -1.040) 1.040 5.111 ( 0.000 0.000 -1.040) 1.040 5.337 ( 0.000 0.000 -0.100) 0.100 5.337 ( 0.000 0.000 -0.100) 0.100 5.674 ( 0.000 -0.000 -3.565) 3.565 6.521 ( -0.000 0.000 2.263) 2.263 6.521 ( -0.000 0.000 2.263) 2.263 7.355 ( 0.000 -0.000 -1.272) 1.272 7.355 ( 0.000 -0.000 -1.272) 1.272 8.060 ( -0.000 0.000 2.549) 2.549 9.113 ( 0.000 -0.000 -0.545) 0.545 ======================= Grid point 94 (39/125) ======================= q-point: ( 0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( 6.444 5.142 16.149) 18.131 0.643 ( 7.186 6.203 17.933) 20.291 1.143 ( 15.747 7.000 28.175) 33.027 2.041 ( -4.447 -1.799 -5.759) 7.495 2.111 ( 0.673 -1.822 -5.340) 5.682 2.336 ( -2.535 2.036 -5.361) 6.270 2.421 ( 3.218 -3.684 1.735) 5.190 2.548 ( 5.501 4.632 3.955) 8.207 2.659 ( -11.157 -6.991 4.978) 14.076 2.913 ( -2.105 1.104 0.982) 2.572 3.079 ( 5.605 3.034 0.959) 6.445 3.408 ( -8.195 -6.438 -0.867) 10.458 3.516 ( -6.844 2.544 0.570) 7.324 3.774 ( -1.402 0.558 -2.112) 2.595 3.923 ( -10.388 -13.520 12.210) 20.971 3.967 ( -0.047 0.557 -0.174) 0.585 4.280 ( 4.413 -1.780 0.074) 4.759 4.723 ( -1.636 11.200 -3.211) 11.765 4.930 ( 15.658 -0.402 -4.739) 16.365 4.993 ( -7.426 -5.030 1.878) 9.164 5.154 ( 2.124 2.315 0.408) 3.168 5.271 ( -4.914 -0.909 -1.149) 5.128 5.316 ( 0.193 -3.576 -0.136) 3.584 5.604 ( -2.839 -0.014 -4.628) 5.429 6.527 ( 0.902 -1.604 1.848) 2.608 6.601 ( 2.398 5.330 3.615) 6.873 7.308 ( -2.633 1.890 -3.380) 4.683 7.470 ( 6.047 2.181 -1.641) 6.634 8.097 ( 1.350 0.887 2.721) 3.164 8.983 ( -7.615 -6.267 0.912) 9.904 ======================= Grid point 95 (40/125) ======================= q-point: ( 0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.834 ( 9.681 6.884 9.405) 15.151 0.923 ( 7.641 7.675 13.414) 17.241 1.555 ( 11.730 4.228 12.366) 17.561 1.900 ( -5.208 -5.781 -4.434) 8.956 2.067 ( -1.937 -0.170 -3.318) 3.846 2.244 ( -6.224 -0.422 -2.920) 6.888 2.462 ( 3.881 -5.063 3.951) 7.504 2.476 ( -5.102 -6.502 3.179) 8.855 2.714 ( 5.479 3.909 8.734) 11.027 2.938 ( 0.459 7.729 0.409) 7.753 3.088 ( -5.401 -1.056 -3.906) 6.748 3.267 ( -0.499 -5.025 -2.871) 5.809 3.444 ( -6.652 7.373 0.697) 9.955 3.733 ( -2.321 0.529 -1.933) 3.066 3.777 ( -3.136 -11.377 5.821) 13.159 3.981 ( 0.634 2.364 -0.940) 2.621 4.349 ( 6.226 -4.672 2.247) 8.102 4.742 ( -4.059 -0.707 1.496) 4.383 4.870 ( -4.124 2.933 -0.451) 5.081 5.094 ( 5.486 -2.434 -0.264) 6.007 5.159 ( -3.897 -3.567 0.605) 5.317 5.226 ( 2.535 3.480 0.372) 4.322 5.296 ( 2.051 0.237 -3.897) 4.410 5.549 ( -1.044 0.869 -5.284) 5.456 6.540 ( 1.146 -1.372 1.399) 2.271 6.718 ( 2.495 6.293 3.552) 7.645 7.269 ( -1.955 2.348 -3.594) 4.718 7.546 ( 1.621 0.514 3.962) 4.312 8.139 ( 1.062 1.116 1.962) 2.495 8.804 ( -6.391 -7.207 -3.230) 10.160 ======================= Grid point 96 (41/125) ======================= q-point: ( 0.44 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.078 ( 7.246 5.382 7.514) 11.745 1.168 ( 5.775 6.431 9.267) 12.672 1.616 ( -6.649 -6.742 -3.117) 9.969 1.820 ( 2.797 -1.394 1.952) 3.685 2.005 ( -2.976 0.656 -3.897) 4.947 2.149 ( -2.882 -0.604 -0.837) 3.061 2.402 ( -1.880 -3.440 6.293) 7.414 2.506 ( 4.469 -5.754 1.629) 7.465 2.843 ( -6.511 -1.648 6.639) 9.444 2.953 ( 0.561 5.863 -3.374) 6.788 3.066 ( 2.903 9.100 -1.267) 9.636 3.218 ( 2.051 -4.687 -3.493) 6.195 3.453 ( -0.187 6.619 -2.218) 6.983 3.663 ( -1.835 -8.320 1.471) 8.646 3.702 ( -1.029 0.744 -1.407) 1.895 4.019 ( 1.200 3.784 -1.151) 4.134 4.383 ( 0.169 -5.926 5.296) 7.949 4.636 ( -6.624 -3.891 5.023) 9.178 4.882 ( 1.478 2.945 -2.988) 4.448 5.010 ( -5.349 -4.005 0.683) 6.717 5.134 ( 0.786 -2.881 -2.743) 4.054 5.298 ( 1.784 2.707 1.791) 3.704 5.368 ( 5.000 3.562 -0.726) 6.182 5.520 ( 0.484 -0.060 -4.456) 4.483 6.554 ( 1.156 -1.208 1.173) 2.042 6.815 ( 0.578 5.819 -0.200) 5.851 7.257 ( -0.125 1.986 -0.411) 2.032 7.582 ( -1.519 -1.370 8.790) 9.025 8.181 ( 1.829 1.714 0.516) 2.559 8.618 ( -4.778 -6.192 -7.175) 10.614 ======================= Grid point 97 (42/125) ======================= q-point: ( 0.56 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.237 ( 1.276 0.956 7.914) 8.073 1.311 ( 1.849 3.407 3.584) 5.279 1.431 ( -4.436 -6.109 2.452) 7.938 1.845 ( 0.530 1.313 -3.231) 3.528 1.973 ( 1.270 0.376 -2.087) 2.472 2.124 ( 0.203 0.100 -1.241) 1.262 2.394 ( -2.388 -1.311 7.112) 7.616 2.518 ( 3.268 -5.478 0.119) 6.379 2.660 ( -12.793 5.910 -8.121) 16.265 3.002 ( 2.211 -4.556 -3.070) 5.922 3.135 ( 0.465 -1.517 -2.096) 2.628 3.228 ( 4.054 0.952 -1.303) 4.363 3.544 ( 3.838 3.393 0.700) 5.170 3.587 ( -1.874 -1.150 1.830) 2.861 3.727 ( 4.600 3.901 -4.580) 7.573 4.051 ( -3.111 2.739 1.798) 4.518 4.313 ( -4.745 -6.323 8.739) 11.784 4.543 ( -5.459 1.487 -1.391) 5.826 4.902 ( -0.489 -1.456 0.144) 1.542 4.948 ( 2.631 -2.069 1.171) 3.546 5.100 ( -0.128 -1.108 -3.532) 3.704 5.346 ( 1.227 -0.378 2.222) 2.567 5.472 ( 3.630 4.000 0.306) 5.411 5.506 ( 0.410 -0.640 -1.685) 1.848 6.567 ( 0.732 -1.129 1.591) 2.084 6.823 ( -2.668 3.569 -5.754) 7.278 7.300 ( 1.662 1.523 4.388) 4.933 7.578 ( -3.397 -3.308 10.435) 11.462 8.222 ( 1.073 -0.077 -0.891) 1.397 8.488 ( 0.112 -0.547 -8.704) 8.722 ======================= Grid point 98 (43/125) ======================= q-point: (-0.33 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.162 ( -7.775 -6.022 0.784) 9.865 1.306 ( -5.405 -6.683 7.394) 11.338 1.510 ( 7.548 7.809 4.928) 11.927 1.827 ( -1.813 0.940 -5.439) 5.809 2.010 ( 3.569 -1.330 0.433) 3.833 2.131 ( 0.790 1.475 -1.714) 2.395 2.371 ( -6.056 2.994 5.492) 8.707 2.492 ( -6.765 5.341 -10.013) 13.212 2.522 ( 2.325 -3.791 0.461) 4.471 2.951 ( 3.713 -8.337 -5.532) 10.672 3.084 ( 2.276 -6.794 -3.964) 8.189 3.279 ( -1.117 4.820 -1.651) 5.216 3.503 ( -2.661 -2.170 -0.341) 3.451 3.671 ( 0.453 4.633 2.978) 5.526 3.847 ( 5.464 1.938 -4.762) 7.502 3.952 ( -6.567 -2.586 3.648) 7.945 4.306 ( 0.507 0.476 6.599) 6.636 4.483 ( -3.069 4.464 -1.572) 5.641 4.899 ( 1.047 0.981 -0.064) 1.436 5.004 ( 3.637 -1.725 2.750) 4.875 5.065 ( -0.058 -1.371 -4.361) 4.572 5.357 ( 0.884 -3.362 1.901) 3.962 5.493 ( -1.769 -0.455 1.936) 2.662 5.559 ( 2.816 3.523 0.166) 4.513 6.575 ( -0.129 -0.999 2.560) 2.751 6.742 ( -4.193 0.631 -7.611) 8.712 7.369 ( 0.922 1.221 5.899) 6.094 7.552 ( -2.637 -3.964 9.042) 10.219 8.180 ( -1.818 -2.366 -3.726) 4.773 8.530 ( 6.430 5.224 -6.148) 10.316 ======================= Grid point 99 (44/125) ======================= q-point: (-0.22 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.933 ( -12.413 -8.288 -0.819) 14.948 1.120 ( -13.351 -8.597 3.657) 16.295 1.663 ( -12.961 -6.649 -3.105) 14.894 1.795 ( 12.835 8.192 5.820) 16.301 2.054 ( 4.208 -2.333 0.701) 4.862 2.154 ( 1.176 3.447 -2.386) 4.354 2.368 ( -2.889 9.494 -1.944) 10.112 2.452 ( 0.972 2.113 1.444) 2.737 2.522 ( 0.510 -2.054 0.189) 2.125 2.899 ( 4.775 -11.876 -5.155) 13.799 3.090 ( 6.368 -0.717 -2.516) 6.884 3.260 ( -4.316 5.817 -4.508) 8.531 3.446 ( -3.948 -1.206 2.746) 4.958 3.639 ( -7.194 -1.525 -1.728) 7.554 3.803 ( -0.024 -1.103 2.719) 2.934 3.980 ( 2.427 0.193 -2.780) 3.695 4.353 ( -0.431 0.976 3.277) 3.446 4.557 ( 5.986 6.550 2.273) 9.160 4.942 ( 3.287 0.730 -1.077) 3.535 4.987 ( -4.526 -0.639 -1.662) 4.863 5.075 ( 3.733 -0.359 -0.679) 3.811 5.344 ( 1.134 -4.962 1.923) 5.441 5.456 ( -4.759 -0.094 2.674) 5.459 5.626 ( 2.281 2.331 -0.286) 3.274 6.574 ( -1.350 -0.683 3.683) 3.982 6.630 ( -3.804 -1.212 -6.093) 7.285 7.412 ( -0.944 0.968 5.164) 5.338 7.542 ( -0.548 -2.692 6.196) 6.778 8.112 ( -1.724 -1.264 -2.956) 3.648 8.661 ( 7.798 4.983 -5.548) 10.789 ======================= Grid point 100 (45/125) ======================= q-point: (-0.11 0.11 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.635 ( -14.454 -8.952 1.427) 17.061 0.788 ( -18.302 -9.036 -1.348) 20.456 1.276 ( -23.060 -14.214 7.991) 28.243 2.055 ( 5.223 4.105 1.433) 6.796 2.121 ( 5.283 -1.405 -0.268) 5.473 2.263 ( 11.515 6.949 -0.004) 13.450 2.390 ( -0.494 5.297 -4.051) 6.687 2.490 ( -2.468 -2.006 3.160) 4.483 2.534 ( 0.925 1.830 1.498) 2.539 2.854 ( 3.838 -5.163 -1.381) 6.580 3.172 ( -0.012 0.947 -4.884) 4.975 3.272 ( 5.380 6.991 0.493) 8.835 3.375 ( -5.087 -2.559 6.907) 8.952 3.541 ( -0.345 -0.937 -1.422) 1.737 3.824 ( 0.513 -0.298 1.609) 1.715 3.975 ( -0.500 -0.172 -0.853) 1.004 4.342 ( -2.119 -1.983 1.631) 3.329 4.764 ( 9.143 5.203 2.570) 10.829 4.879 ( -5.736 -0.252 -1.936) 6.060 4.995 ( 4.825 -1.435 -2.377) 5.567 5.121 ( 0.690 3.028 0.165) 3.110 5.334 ( 1.807 -5.302 1.554) 5.813 5.360 ( -7.460 -0.687 -0.365) 7.500 5.666 ( 1.389 1.267 -2.004) 2.748 6.542 ( -2.261 -1.246 -2.814) 3.819 6.565 ( -2.486 -0.039 4.523) 5.161 7.419 ( -2.359 0.508 3.490) 4.243 7.553 ( 0.106 -0.443 1.662) 1.723 8.073 ( -1.102 -0.549 0.312) 1.270 8.787 ( 7.473 2.947 -4.665) 9.290 ======================= Grid point 103 (46/125) ======================= q-point: ( 0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.688 ( -1.669 5.490 17.429) 18.349 0.700 ( 4.049 3.809 19.961) 20.720 1.329 ( -1.430 14.582 27.447) 31.113 2.034 ( 1.359 -2.316 -6.105) 6.669 2.061 ( -2.608 -0.077 -6.239) 6.763 2.297 ( 1.616 -0.094 -6.097) 6.308 2.465 ( -4.554 1.998 4.113) 6.454 2.542 ( 2.432 3.992 3.517) 5.849 2.674 ( 0.251 -13.020 5.018) 13.956 2.957 ( 1.217 -1.026 3.081) 3.468 3.059 ( -0.417 5.699 -0.694) 5.757 3.393 ( -2.302 -11.645 -3.456) 12.363 3.490 ( 6.131 -8.998 0.086) 10.888 3.767 ( 1.573 0.297 -1.954) 2.526 3.942 ( -1.148 -5.225 0.360) 5.362 4.018 ( -4.756 -7.838 6.894) 11.471 4.280 ( -3.813 4.183 -0.490) 5.681 4.693 ( 10.104 4.480 -3.774) 11.679 4.913 ( -7.381 13.354 -2.722) 15.499 5.061 ( -4.433 -7.423 2.586) 9.025 5.078 ( 4.743 -0.500 -2.372) 5.327 5.239 ( 0.376 -3.483 0.575) 3.550 5.351 ( -1.803 0.387 -0.651) 1.956 5.592 ( 1.571 -1.399 -4.555) 5.017 6.530 ( -1.585 -0.817 1.941) 2.636 6.628 ( 2.857 4.977 4.484) 7.283 7.356 ( 5.864 3.935 -5.263) 8.807 7.421 ( -4.328 5.508 -1.075) 7.087 8.113 ( 0.068 1.221 2.826) 3.080 8.967 ( -1.388 -12.928 1.072) 13.046 ======================= Grid point 104 (47/125) ======================= q-point: ( 0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.860 ( 4.171 7.000 12.918) 15.273 0.958 ( 7.227 5.774 16.422) 18.849 1.594 ( 2.303 8.802 16.095) 18.489 1.900 ( -5.128 -4.487 -6.826) 9.645 2.049 ( 0.659 1.715 -6.869) 7.111 2.280 ( 0.880 -2.668 -0.955) 2.967 2.430 ( -4.077 0.557 4.139) 5.836 2.533 ( -6.355 -11.479 6.748) 14.754 2.690 ( 6.446 4.109 5.567) 9.456 2.971 ( 0.774 1.179 2.789) 3.125 3.111 ( 1.412 2.140 -3.928) 4.691 3.199 ( -3.747 -11.275 -5.997) 13.309 3.496 ( 4.588 -5.567 -1.373) 7.344 3.766 ( -2.522 1.392 -2.770) 3.996 3.801 ( -5.369 -9.216 6.982) 12.748 3.995 ( -0.379 2.475 0.547) 2.563 4.253 ( -0.267 0.500 -0.599) 0.825 4.818 ( -2.060 -0.694 -0.006) 2.174 4.954 ( 6.819 0.436 0.925) 6.895 4.971 ( -4.207 3.215 1.795) 5.591 5.106 ( 2.820 -4.519 -3.492) 6.369 5.241 ( -0.258 2.848 1.511) 3.235 5.308 ( -2.299 2.402 -2.076) 3.920 5.561 ( -1.357 0.708 -4.419) 4.676 6.523 ( 0.240 -0.793 1.142) 1.410 6.758 ( 2.860 6.187 4.660) 8.257 7.346 ( -4.526 5.798 -4.782) 8.773 7.514 ( 6.047 3.624 0.287) 7.056 8.144 ( 0.753 0.580 1.772) 2.011 8.780 ( -5.191 -14.922 -0.200) 15.800 ======================= Grid point 105 (48/125) ======================= q-point: ( 0.44 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.073 ( 6.236 6.001 9.065) 12.533 1.207 ( 5.596 6.455 12.255) 14.939 1.667 ( -7.032 -3.351 0.219) 7.792 1.787 ( 1.213 0.212 -0.249) 1.257 1.990 ( -1.426 -1.094 -9.320) 9.492 2.265 ( -7.687 -0.446 7.062) 10.448 2.340 ( 1.166 -10.758 3.723) 11.444 2.454 ( -0.394 -2.878 5.297) 6.041 2.876 ( 7.242 2.235 5.314) 9.257 2.979 ( -4.602 -5.274 -2.683) 7.496 3.064 ( 3.864 -2.661 -3.344) 5.761 3.095 ( 0.660 1.428 -8.218) 8.367 3.520 ( 1.587 1.642 -1.421) 2.690 3.703 ( -2.947 2.635 0.676) 4.010 3.731 ( -4.408 -1.096 3.204) 5.559 4.007 ( 0.389 2.392 -2.360) 3.382 4.304 ( 6.188 -3.379 3.886) 8.051 4.728 ( -6.267 -7.012 8.022) 12.361 4.914 ( -4.497 1.722 -2.925) 5.634 5.039 ( 0.151 -3.203 -0.235) 3.215 5.054 ( 0.439 -2.510 -2.777) 3.769 5.315 ( 5.035 2.282 2.978) 6.279 5.330 ( 0.282 7.462 -3.995) 8.469 5.523 ( -1.777 2.224 -3.180) 4.268 6.533 ( 1.010 -0.595 0.701) 1.365 6.865 ( 0.415 5.945 1.556) 6.159 7.315 ( -2.810 5.018 -1.125) 5.860 7.627 ( 2.468 2.161 5.132) 6.091 8.168 ( 1.247 0.342 0.074) 1.295 8.555 ( -4.174 -13.722 -4.534) 15.043 ======================= Grid point 106 (49/125) ======================= q-point: ( 0.56 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.260 ( 5.171 3.194 7.795) 9.885 1.367 ( -1.334 4.220 4.738) 6.483 1.488 ( -6.256 -4.110 3.698) 8.349 1.823 ( 1.412 0.597 -1.447) 2.108 1.925 ( 1.702 -0.454 -7.144) 7.358 2.145 ( -5.347 -4.963 4.799) 8.732 2.339 ( 4.672 -9.725 2.141) 11.000 2.463 ( -0.159 -1.547 5.480) 5.696 2.778 ( -4.869 -5.617 -15.049) 16.785 2.973 ( -1.346 -0.458 5.600) 5.777 3.017 ( 0.131 -5.943 -3.887) 7.103 3.194 ( 7.822 8.771 -6.621) 13.489 3.570 ( 0.444 3.172 2.187) 3.879 3.673 ( -5.374 4.635 1.494) 7.253 3.722 ( -1.129 5.787 -0.590) 5.926 4.056 ( 4.934 1.372 -0.915) 5.202 4.373 ( 0.384 -4.969 7.882) 9.326 4.601 ( -5.421 -7.351 5.086) 10.455 4.844 ( -0.584 -1.617 -3.067) 3.517 4.947 ( -3.390 -4.083 0.784) 5.364 5.071 ( 1.575 0.481 -1.480) 2.214 5.358 ( -0.189 4.193 -5.480) 6.903 5.436 ( 4.547 1.073 3.577) 5.884 5.522 ( -0.715 4.809 -0.588) 4.897 6.553 ( 1.295 -0.358 1.338) 1.896 6.875 ( -3.593 3.699 -4.641) 6.937 7.346 ( -0.156 3.613 5.277) 6.398 7.682 ( -2.881 0.042 10.012) 10.418 8.189 ( 1.367 -0.769 -1.761) 2.358 8.378 ( 1.390 -7.610 -9.365) 12.147 ======================= Grid point 107 (50/125) ======================= q-point: (-0.33 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.259 ( -8.651 -2.979 1.944) 9.354 1.361 ( -0.471 -2.377 8.069) 8.425 1.536 ( 2.203 6.643 5.140) 8.684 1.816 ( -0.361 0.899 -5.995) 6.073 1.943 ( 3.378 -0.814 -2.523) 4.294 2.083 ( 1.919 -6.399 2.652) 7.188 2.339 ( 6.116 -8.080 -0.733) 10.160 2.483 ( -0.485 -1.041 6.348) 6.451 2.560 ( -4.485 -4.568 -14.136) 15.518 2.924 ( -6.296 0.571 -1.189) 6.433 2.971 ( 0.794 -0.861 -1.282) 1.736 3.339 ( 3.608 9.124 -5.919) 11.459 3.541 ( -4.011 -1.001 0.168) 4.137 3.722 ( 0.019 6.051 0.610) 6.082 3.762 ( 2.735 5.415 -1.216) 6.188 4.096 ( -5.644 -1.179 2.262) 6.194 4.320 ( -1.279 -5.290 7.802) 9.513 4.521 ( -0.803 -4.034 0.263) 4.122 4.856 ( 6.261 -3.742 -1.280) 7.405 4.896 ( -0.245 -0.571 0.587) 0.855 5.082 ( -0.790 0.698 0.601) 1.214 5.340 ( -0.617 0.517 -4.366) 4.439 5.514 ( 1.563 0.437 4.000) 4.317 5.568 ( 0.460 4.946 -0.064) 4.968 6.582 ( 0.979 -0.127 3.168) 3.319 6.782 ( -5.497 0.662 -6.686) 8.681 7.415 ( 0.342 0.888 8.273) 8.328 7.661 ( -6.286 -0.619 9.844) 11.696 8.148 ( -0.274 -2.961 -4.867) 5.703 8.388 ( 8.658 1.042 -8.937) 12.486 ======================= Grid point 108 (51/125) ======================= q-point: (-0.22 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( -12.285 -3.586 2.412) 13.023 1.277 ( -10.672 -4.956 3.718) 12.340 1.721 ( 8.304 8.932 3.344) 12.646 1.753 ( -2.866 -1.244 -4.425) 5.417 1.959 ( 3.249 -4.489 -1.277) 5.686 2.117 ( 4.456 -3.362 2.822) 6.254 2.376 ( 7.454 -7.130 -5.167) 11.537 2.420 ( -0.918 0.258 -6.665) 6.733 2.512 ( -0.235 0.122 7.673) 7.677 2.828 ( -6.071 3.456 -0.740) 7.025 2.989 ( 3.044 0.995 -1.752) 3.650 3.380 ( -3.769 7.352 -5.008) 9.662 3.495 ( -1.341 0.582 0.641) 1.596 3.723 ( -3.980 2.378 -4.849) 6.710 3.825 ( -2.592 -3.203 3.014) 5.105 3.970 ( -2.824 2.014 2.396) 4.216 4.343 ( 1.974 -2.736 0.535) 3.416 4.514 ( 4.223 -3.267 2.635) 5.954 4.900 ( 3.355 -0.871 -0.445) 3.495 4.958 ( 5.735 0.626 -0.721) 5.814 5.065 ( -2.795 0.668 2.024) 3.514 5.304 ( -0.443 -1.421 -2.731) 3.110 5.533 ( -2.478 -0.281 3.116) 3.992 5.615 ( 1.201 2.640 -0.803) 3.009 6.614 ( -0.265 -0.009 3.847) 3.856 6.661 ( -4.915 -0.688 -2.975) 5.786 7.459 ( -0.153 -2.249 8.011) 8.322 7.612 ( -5.101 0.456 4.862) 7.061 8.105 ( -0.429 -0.128 -2.558) 2.597 8.504 ( 10.069 2.469 -9.021) 13.743 ======================= Grid point 109 (52/125) ======================= q-point: (-0.11 0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.852 ( -15.290 -1.195 5.072) 16.153 1.008 ( -16.951 -4.488 -1.166) 17.574 1.573 ( -16.607 -3.449 5.021) 17.689 1.961 ( 6.322 -2.776 -2.371) 7.300 2.022 ( 11.514 6.384 3.349) 13.584 2.170 ( 4.225 -0.631 0.688) 4.327 2.355 ( 3.652 -4.954 -3.842) 7.255 2.434 ( 4.509 -4.311 -4.611) 7.758 2.572 ( -0.527 1.714 7.986) 8.185 2.825 ( -1.411 8.479 1.950) 8.814 3.078 ( 7.529 2.606 -2.015) 8.219 3.341 ( -4.667 3.578 -1.469) 6.062 3.471 ( -4.592 -2.306 4.698) 6.962 3.577 ( -5.364 1.516 -4.077) 6.906 3.807 ( 1.366 -1.310 0.350) 1.925 3.995 ( -1.377 2.002 1.414) 2.811 4.321 ( 0.557 -4.838 -1.551) 5.111 4.626 ( 10.327 -1.608 1.564) 10.568 4.951 ( 2.163 1.310 0.641) 2.609 4.989 ( -4.361 2.790 0.444) 5.196 5.087 ( 4.525 0.965 -0.059) 4.627 5.271 ( 0.118 -2.765 -1.362) 3.084 5.458 ( -6.541 -2.038 -0.119) 6.852 5.641 ( 1.240 0.676 -2.121) 2.549 6.557 ( -2.787 -0.881 -2.595) 3.909 6.651 ( -2.494 1.144 7.927) 8.389 7.470 ( -1.072 -2.620 6.010) 6.644 7.563 ( -2.229 -1.602 -0.788) 2.855 8.098 ( -1.048 1.326 1.403) 2.197 8.636 ( 9.831 3.232 -7.837) 12.981 ======================= Grid point 112 (53/125) ======================= q-point: ( 0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( -3.247 5.760 15.624) 16.965 0.899 ( -6.212 4.230 14.840) 16.634 1.632 ( -3.035 9.971 14.773) 18.080 1.948 ( 3.090 -0.111 -4.758) 5.674 2.054 ( -0.497 0.135 -6.695) 6.715 2.231 ( 2.745 -2.752 -1.916) 4.333 2.486 ( 1.199 -11.096 2.539) 11.446 2.604 ( 3.908 4.574 5.666) 8.264 2.654 ( -8.337 3.090 6.910) 11.260 2.919 ( 2.889 0.865 2.445) 3.882 3.097 ( 2.951 -3.160 -2.721) 5.109 3.276 ( -1.802 -13.346 -1.108) 13.513 3.295 ( 1.799 -5.694 -4.775) 7.646 3.716 ( 1.812 -1.599 -1.902) 3.075 3.923 ( -1.998 -3.589 -1.138) 4.262 4.003 ( 6.670 -0.159 5.609) 8.716 4.393 ( -3.336 4.702 0.500) 5.787 4.674 ( -3.157 4.724 -2.318) 6.137 4.912 ( 6.665 -7.563 1.182) 10.150 5.099 ( -3.480 -6.271 -0.063) 7.173 5.125 ( -5.198 9.434 -0.265) 10.774 5.237 ( 0.029 4.097 2.103) 4.606 5.334 ( 4.108 1.328 -2.978) 5.244 5.513 ( 1.435 -0.684 -5.319) 5.552 6.567 ( -1.732 -0.344 1.572) 2.364 6.673 ( 0.060 3.771 4.795) 6.100 7.272 ( 3.824 2.755 -3.955) 6.152 7.539 ( -4.258 3.778 1.184) 5.814 8.139 ( -0.434 -0.019 2.099) 2.144 8.834 ( 3.469 -11.410 -1.597) 12.033 ======================= Grid point 113 (54/125) ======================= q-point: ( 0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.961 ( 0.230 3.442 14.072) 14.488 1.027 ( 2.944 7.358 15.977) 17.835 1.759 ( -1.557 6.380 10.641) 12.505 1.899 ( -4.274 -2.408 -8.177) 9.536 2.003 ( 0.850 1.339 -8.229) 8.380 2.229 ( 0.677 -3.727 0.812) 3.874 2.454 ( 4.254 -9.839 5.733) 12.156 2.605 ( -4.656 2.403 4.673) 7.021 2.731 ( -2.212 4.824 10.060) 11.374 2.946 ( 2.109 -6.481 -0.499) 6.833 3.069 ( -4.974 -8.852 -0.812) 10.187 3.123 ( 3.191 -0.153 -6.065) 6.855 3.269 ( 7.498 -8.569 -5.892) 12.821 3.736 ( 3.313 -4.522 2.192) 6.019 3.834 ( -3.325 -3.186 -1.441) 4.826 4.048 ( -1.717 1.977 2.950) 3.944 4.356 ( -6.732 3.673 -1.034) 7.738 4.756 ( 6.545 4.897 -1.301) 8.277 4.890 ( 0.905 -9.884 0.734) 9.952 5.036 ( -0.166 -1.207 2.551) 2.827 5.113 ( -5.275 4.273 1.363) 6.924 5.288 ( -0.809 5.844 -1.365) 6.056 5.359 ( -1.195 4.229 -1.219) 4.561 5.517 ( 3.097 -0.753 -4.928) 5.869 6.535 ( -1.537 -0.645 1.281) 2.102 6.800 ( 3.404 6.935 5.603) 9.543 7.357 ( 5.026 3.677 -5.925) 8.595 7.519 ( -2.551 5.617 0.070) 6.170 8.145 ( 0.282 -0.631 1.133) 1.327 8.700 ( -2.758 -16.738 0.312) 16.966 ======================= Grid point 114 (55/125) ======================= q-point: ( 0.44 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.099 ( 3.505 3.028 10.760) 11.715 1.254 ( 5.560 6.256 13.984) 16.298 1.734 ( -6.281 -3.730 -5.449) 9.114 1.817 ( -2.290 3.319 3.678) 5.458 1.944 ( -1.568 -0.966 -9.882) 10.052 2.218 ( 2.356 -7.315 2.288) 8.019 2.439 ( -4.563 -7.434 5.361) 10.239 2.531 ( -8.401 0.535 7.735) 11.432 2.773 ( 3.263 -7.274 -2.878) 8.476 2.866 ( 3.966 -5.424 -2.228) 7.079 3.021 ( 0.499 -2.515 7.424) 7.855 3.101 ( -2.308 4.199 -10.209) 11.277 3.366 ( 13.342 -2.162 -2.827) 13.808 3.751 ( 2.371 -6.655 6.040) 9.294 3.782 ( -2.596 4.496 -1.870) 5.518 4.063 ( -2.223 4.599 -0.807) 5.171 4.274 ( -3.859 1.091 0.762) 4.082 4.772 ( -2.959 -7.691 4.039) 9.177 4.910 ( 5.418 -0.996 -1.149) 5.627 5.032 ( -0.552 -3.291 0.981) 3.478 5.062 ( -5.943 3.550 0.096) 6.923 5.304 ( 0.766 1.447 1.854) 2.473 5.388 ( -1.433 8.802 -4.882) 10.167 5.534 ( 1.411 2.232 -2.169) 3.417 6.525 ( -0.079 -0.245 0.793) 0.834 6.929 ( 0.602 6.925 2.529) 7.397 7.385 ( -0.908 3.280 -1.930) 3.912 7.603 ( 5.455 5.656 -0.331) 7.864 8.148 ( 0.789 -0.902 -0.408) 1.266 8.473 ( -5.419 -17.549 0.094) 18.367 ======================= Grid point 115 (56/125) ======================= q-point: ( 0.56 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( 4.748 0.950 7.033) 8.538 1.464 ( 3.168 6.575 11.085) 13.272 1.574 ( -7.236 -3.109 -0.246) 7.879 1.810 ( -1.255 -0.135 -0.098) 1.266 1.856 ( -0.628 -0.589 -8.315) 8.360 2.180 ( 2.410 -9.642 0.847) 9.974 2.239 ( -9.014 -10.329 1.211) 13.762 2.524 ( -1.970 0.593 8.228) 8.482 2.632 ( -0.747 -10.447 -10.012) 14.489 2.960 ( 0.140 1.180 -1.524) 1.933 3.058 ( 3.468 2.206 -0.168) 4.113 3.078 ( 4.337 3.658 -2.951) 6.395 3.534 ( 7.300 -0.222 -0.087) 7.304 3.790 ( -3.086 7.673 -1.310) 8.374 3.795 ( 4.906 -2.767 6.913) 8.917 4.020 ( -5.127 5.252 -5.259) 9.030 4.298 ( 4.875 -3.856 4.450) 7.644 4.660 ( -5.516 -8.087 4.580) 10.808 4.890 ( -4.931 -0.741 -0.589) 5.021 4.966 ( -4.122 -3.772 -0.107) 5.588 5.046 ( 1.690 1.778 0.584) 2.522 5.341 ( 0.865 1.201 -4.028) 4.291 5.432 ( 1.835 5.559 0.141) 5.856 5.576 ( 0.004 4.960 0.252) 4.966 6.538 ( 1.146 0.152 0.986) 1.519 6.945 ( -4.150 4.045 -4.596) 7.397 7.413 ( -0.145 2.064 6.162) 6.500 7.747 ( 4.333 5.965 2.705) 7.854 8.147 ( 0.507 -2.337 -2.254) 3.286 8.241 ( -2.551 -12.903 -3.284) 13.557 ======================= Grid point 116 (57/125) ======================= q-point: (-0.33 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.330 ( 1.866 -2.147 3.987) 4.898 1.441 ( -7.998 1.050 5.398) 9.707 1.609 ( 0.112 5.489 6.947) 8.855 1.785 ( 0.168 -2.611 -3.419) 4.305 1.844 ( 4.880 1.124 -6.760) 8.412 2.015 ( -3.833 -12.940 -1.854) 13.622 2.166 ( 4.756 -6.504 0.098) 8.057 2.477 ( -2.204 -5.500 -7.419) 9.495 2.553 ( -1.560 0.232 8.849) 8.989 2.903 ( -1.577 0.100 -6.299) 6.494 3.119 ( -3.167 6.760 4.961) 8.963 3.239 ( 10.066 5.665 -8.081) 14.097 3.568 ( -0.500 -1.597 -0.069) 1.675 3.799 ( -2.544 5.997 -0.157) 6.516 3.877 ( -4.777 7.840 2.139) 9.427 4.020 ( 8.683 -4.261 -1.215) 9.748 4.340 ( 2.013 -8.543 5.374) 10.291 4.498 ( -7.565 -7.141 1.669) 10.536 4.816 ( -2.880 1.535 -0.456) 3.295 4.900 ( -0.706 -1.634 0.889) 1.990 5.089 ( 1.176 0.390 1.363) 1.842 5.321 ( -0.076 1.625 -6.687) 6.882 5.519 ( 2.078 1.892 4.224) 5.074 5.616 ( -0.566 4.368 -0.114) 4.406 6.576 ( 1.975 0.350 2.351) 3.090 6.843 ( -6.140 0.658 -6.417) 8.906 7.466 ( -0.259 -1.549 9.650) 9.777 7.832 ( -6.090 3.355 7.382) 10.141 8.053 ( 4.002 -4.743 -8.716) 10.700 8.219 ( 5.516 -0.409 -4.375) 7.052 ======================= Grid point 117 (58/125) ======================= q-point: (-0.22 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.271 ( -9.674 -0.349 5.363) 11.067 1.390 ( -5.244 -1.957 2.001) 5.944 1.686 ( 0.572 -6.321 -9.605) 11.512 1.718 ( 3.776 8.025 3.783) 9.642 1.872 ( 1.992 -3.823 -0.232) 4.317 1.983 ( 8.134 -3.138 0.479) 8.731 2.188 ( 4.427 -5.067 -2.206) 7.081 2.395 ( -0.315 -0.554 -3.450) 3.509 2.587 ( -1.532 1.066 9.419) 9.603 2.869 ( 1.027 0.682 -3.122) 3.357 3.121 ( -8.751 9.867 1.770) 13.307 3.357 ( 6.224 3.467 -10.217) 12.456 3.530 ( -2.051 -0.291 0.288) 2.091 3.805 ( -3.887 5.272 -2.685) 7.079 3.869 ( -4.035 2.313 2.867) 5.464 4.067 ( -0.637 -3.364 2.151) 4.044 4.285 ( -1.312 -5.399 4.142) 6.930 4.384 ( 3.880 -10.031 -0.075) 10.755 4.827 ( 2.450 0.900 0.231) 2.621 4.923 ( 2.310 1.655 0.682) 2.922 5.102 ( -0.310 -0.122 0.775) 0.844 5.299 ( -0.735 2.621 -4.596) 5.342 5.564 ( -0.271 -0.867 3.731) 3.840 5.632 ( -0.823 1.863 -1.121) 2.325 6.621 ( 0.790 -0.256 1.033) 1.325 6.728 ( -4.293 -0.069 0.328) 4.306 7.485 ( -0.762 -4.710 9.314) 10.465 7.720 ( -6.977 -2.685 -2.432) 7.862 8.106 ( 1.648 4.755 0.810) 5.097 8.308 ( 9.664 1.734 -7.726) 12.493 ======================= Grid point 118 (59/125) ======================= q-point: (-0.11 0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.125 ( -13.254 1.815 6.860) 15.034 1.203 ( -12.883 -2.442 -2.813) 13.411 1.665 ( 6.164 -3.798 -5.342) 8.998 1.839 ( -1.364 -4.460 0.686) 4.714 1.945 ( 9.926 9.938 4.778) 14.836 2.092 ( 6.398 -2.605 2.982) 7.524 2.175 ( 3.001 -5.096 -4.670) 7.535 2.390 ( 0.292 0.685 -1.326) 1.521 2.646 ( -0.394 1.499 10.110) 10.229 2.928 ( 4.011 5.435 0.625) 6.784 3.074 ( -6.417 8.805 -2.227) 11.121 3.373 ( 0.337 -0.372 -7.451) 7.468 3.521 ( -0.313 0.559 2.484) 2.566 3.696 ( -11.424 -1.076 -1.706) 11.600 3.788 ( -1.681 -2.333 0.097) 2.877 4.080 ( -3.179 3.846 4.184) 6.512 4.236 ( 2.072 -4.479 -3.527) 6.066 4.447 ( 10.056 -6.012 4.518) 12.557 4.901 ( 5.273 0.753 0.450) 5.345 4.981 ( 3.106 0.025 -0.371) 3.128 5.095 ( -0.855 0.938 -0.236) 1.290 5.287 ( -2.405 3.881 -1.559) 4.825 5.526 ( -4.665 -2.731 0.581) 5.436 5.615 ( 0.167 -1.241 -2.227) 2.555 6.576 ( -2.469 -0.921 -2.655) 3.741 6.746 ( -0.984 1.537 9.242) 9.421 7.482 ( -0.172 -5.167 7.632) 9.218 7.568 ( -4.214 -4.626 -6.585) 9.084 8.153 ( -1.734 3.357 2.568) 4.568 8.460 ( 10.824 5.149 -7.201) 13.983 ======================= Grid point 121 (60/125) ======================= q-point: ( 0.22 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.054 ( -6.052 3.964 10.534) 12.779 1.131 ( -7.376 4.819 11.887) 14.796 1.713 ( 5.805 1.482 0.761) 6.039 1.897 ( 2.318 3.684 -2.081) 4.825 1.985 ( 3.472 -2.421 -4.295) 6.030 2.141 ( 2.347 -4.985 1.600) 5.737 2.403 ( -1.738 -10.578 3.816) 11.378 2.621 ( 3.284 4.416 2.200) 5.927 2.787 ( 1.326 -9.148 -4.658) 10.351 2.895 ( 0.394 -6.208 0.826) 6.275 3.010 ( -5.127 9.005 8.141) 13.177 3.220 ( -0.198 -0.225 -6.046) 6.054 3.314 ( -7.697 -2.080 -0.788) 8.012 3.673 ( 0.347 -1.585 -1.903) 2.501 3.894 ( 11.560 3.732 3.160) 12.552 3.931 ( -3.838 -3.182 -1.465) 5.196 4.454 ( -0.544 1.157 0.031) 1.279 4.713 ( 6.260 -8.060 3.985) 10.955 4.811 ( -4.120 2.688 -0.972) 5.015 5.045 ( 2.206 -4.626 -0.398) 5.141 5.192 ( 5.299 0.586 -0.763) 5.386 5.302 ( -3.980 1.017 -0.284) 4.118 5.332 ( -1.222 9.830 2.063) 10.118 5.487 ( -1.235 1.645 -5.424) 5.801 6.593 ( -0.078 0.924 1.765) 1.994 6.731 ( -1.475 1.025 1.006) 2.059 7.251 ( 0.054 2.879 -0.637) 2.949 7.638 ( -1.990 1.853 6.210) 6.779 8.156 ( -1.379 -0.556 0.798) 1.688 8.640 ( 5.767 -9.137 -6.205) 12.459 ======================= Grid point 122 (61/125) ======================= q-point: ( 0.33 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.080 ( -2.610 1.511 12.174) 12.542 1.184 ( -2.445 7.344 12.625) 14.808 1.832 ( 3.440 1.977 4.754) 6.192 1.891 ( -0.973 1.108 -7.113) 7.264 1.960 ( -1.105 -0.240 -8.376) 8.452 2.182 ( 3.442 -4.653 1.597) 6.004 2.299 ( 3.537 -12.783 6.976) 14.986 2.650 ( 0.594 -2.929 -5.042) 5.861 2.732 ( 4.414 -12.275 -1.164) 13.096 2.937 ( 5.438 2.921 5.181) 8.059 3.032 ( -5.179 2.365 6.684) 8.780 3.139 ( -10.429 -3.920 2.122) 11.341 3.183 ( -1.944 4.533 -8.958) 10.226 3.656 ( 1.673 -4.542 0.425) 4.859 3.839 ( -2.122 -1.554 -2.158) 3.402 4.073 ( 4.097 2.047 3.344) 5.671 4.443 ( -1.804 1.290 -0.486) 2.270 4.728 ( 2.732 -2.591 0.105) 3.767 4.794 ( 0.034 -1.956 0.535) 2.028 5.024 ( 0.358 -3.213 0.914) 3.360 5.243 ( -4.024 2.015 3.926) 5.972 5.285 ( 4.399 0.070 -4.686) 6.428 5.432 ( 0.806 9.186 0.782) 9.255 5.451 ( -1.461 2.693 -4.693) 5.605 6.567 ( -2.238 -1.001 1.038) 2.663 6.829 ( 4.919 7.126 2.994) 9.162 7.298 ( 2.338 3.903 -1.077) 4.675 7.629 ( -4.628 3.602 1.741) 6.117 8.137 ( -0.193 -1.664 0.541) 1.760 8.558 ( 1.421 -14.943 -3.032) 15.314 ======================= Grid point 123 (62/125) ======================= q-point: ( 0.44 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.141 ( 0.741 -1.184 12.063) 12.144 1.317 ( 2.430 5.325 10.486) 12.009 1.777 ( -5.603 0.670 -6.017) 8.249 1.879 ( -1.629 -0.433 -4.151) 4.480 1.931 ( -0.678 2.114 1.475) 2.666 2.131 ( 0.569 -8.696 -1.600) 8.861 2.381 ( 7.642 -6.289 5.298) 11.225 2.550 ( 0.230 -13.224 -5.916) 14.488 2.697 ( -0.774 -0.483 0.656) 1.124 2.920 ( -10.236 -1.882 4.789) 11.457 3.010 ( 2.459 -5.992 1.738) 6.706 3.128 ( -1.533 3.658 -4.013) 5.642 3.154 ( 6.394 5.247 1.204) 8.359 3.656 ( 3.755 -6.177 2.266) 7.576 3.827 ( 0.179 4.586 -2.332) 5.148 4.124 ( -1.092 2.292 1.968) 3.213 4.386 ( -6.028 0.311 0.729) 6.080 4.743 ( 0.726 -6.725 0.527) 6.784 4.810 ( 4.613 1.628 -0.316) 4.903 5.007 ( 0.168 -3.731 1.193) 3.921 5.210 ( -5.821 3.345 2.321) 7.103 5.313 ( 1.006 1.359 -1.299) 2.132 5.421 ( 0.570 0.902 -5.766) 5.864 5.539 ( 1.039 8.544 0.122) 8.608 6.539 ( -1.226 -0.490 1.191) 1.778 6.982 ( 3.098 8.031 -1.418) 8.724 7.373 ( 2.841 2.525 1.920) 4.258 7.614 ( -1.052 4.493 -0.354) 4.628 8.125 ( 0.393 -1.553 -0.122) 1.607 8.389 ( -2.869 -16.408 -0.434) 16.662 ======================= Grid point 124 (63/125) ======================= q-point: ( 0.56 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( 2.979 -3.110 9.894) 10.791 1.462 ( 5.746 0.215 5.748) 8.130 1.695 ( -5.571 5.949 0.423) 8.161 1.815 ( -1.645 -0.755 -4.817) 5.146 1.905 ( -6.308 1.145 1.494) 6.583 2.041 ( 1.674 -8.108 -7.236) 10.996 2.280 ( -8.596 -13.096 1.501) 15.737 2.488 ( 2.833 -4.907 0.847) 5.729 2.668 ( -5.181 0.560 2.869) 5.949 2.912 ( 7.208 2.211 -0.240) 7.544 3.026 ( -5.903 2.120 -7.150) 9.511 3.056 ( 5.925 -1.271 2.267) 6.470 3.372 ( 11.232 0.574 4.525) 12.123 3.679 ( 4.546 -7.082 3.130) 8.979 3.878 ( -0.040 7.929 -3.229) 8.561 4.123 ( -1.872 2.694 -1.378) 3.558 4.295 ( -5.467 -1.348 2.312) 6.087 4.675 ( -2.545 -5.282 1.161) 5.977 4.881 ( 2.783 -1.938 0.782) 3.481 4.980 ( 0.111 -2.701 0.542) 2.757 5.135 ( -7.908 3.810 0.027) 8.778 5.324 ( -0.226 -0.213 -1.400) 1.434 5.440 ( 2.790 3.638 -1.986) 4.997 5.617 ( 0.603 5.530 -0.319) 5.571 6.535 ( 0.144 0.082 1.079) 1.092 7.010 ( -3.073 4.424 -8.536) 10.093 7.452 ( 1.438 0.138 8.211) 8.337 7.702 ( 6.489 5.697 -0.741) 8.666 8.116 ( -0.708 -2.261 -0.956) 2.555 8.187 ( -4.093 -11.373 0.487) 12.096 ======================= Grid point 125 (64/125) ======================= q-point: ( 0.67 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( 3.034 -4.045 7.398) 8.961 1.539 ( 2.470 -3.403 1.775) 4.565 1.728 ( -1.221 6.850 5.622) 8.946 1.757 ( -5.113 -0.589 -0.449) 5.167 1.797 ( -3.183 3.136 -7.335) 8.589 1.922 ( -2.065 -7.710 -8.554) 11.700 2.110 ( -2.150 -5.922 5.098) 8.104 2.444 ( -2.262 -3.938 -1.320) 4.729 2.642 ( -2.174 0.721 7.479) 7.822 2.901 ( -2.558 1.244 -11.548) 11.893 3.088 ( 8.495 2.993 -1.338) 9.106 3.196 ( 5.175 5.997 5.147) 9.446 3.530 ( 4.949 -1.062 2.138) 5.495 3.733 ( 10.401 -9.842 4.397) 14.979 3.898 ( -2.947 5.536 -3.047) 6.973 4.099 ( -5.253 8.393 -4.483) 10.869 4.224 ( 0.417 -9.086 2.637) 9.471 4.575 ( -5.751 -4.354 0.750) 7.252 4.886 ( 0.417 -1.066 1.238) 1.687 4.932 ( -6.154 0.841 0.468) 6.229 5.088 ( -0.838 1.806 -0.074) 1.993 5.301 ( -0.165 0.581 -3.277) 3.332 5.523 ( 2.890 2.352 2.485) 4.479 5.652 ( -0.258 2.446 -0.974) 2.646 6.560 ( 1.740 0.484 1.462) 2.323 6.900 ( -5.611 0.375 -8.655) 10.321 7.504 ( 0.057 -3.691 9.730) 10.407 7.862 ( 7.391 -2.659 -5.377) 9.519 7.977 ( -4.875 1.949 0.852) 5.319 8.167 ( 1.143 1.057 1.156) 1.939 ======================= Grid point 126 (65/125) ======================= q-point: (-0.22 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.320 ( 2.191 -5.818 4.501) 7.675 1.506 ( -4.458 -2.634 2.504) 5.751 1.586 ( -6.889 -5.255 -8.281) 11.985 1.778 ( 0.442 3.265 -2.067) 3.889 1.848 ( 3.517 6.928 2.131) 8.056 1.867 ( 1.653 3.191 -0.102) 3.595 2.098 ( 1.733 -3.921 1.767) 4.637 2.386 ( -0.768 0.006 -1.099) 1.341 2.678 ( -1.098 0.816 9.223) 9.324 2.838 ( 0.667 1.559 -7.009) 7.212 3.203 ( 6.888 1.251 -8.393) 10.929 3.328 ( -2.704 8.664 5.299) 10.509 3.546 ( -0.772 -1.013 -0.099) 1.277 3.861 ( 6.261 -5.446 5.250) 9.819 3.876 ( 4.293 -3.596 -2.022) 5.954 4.053 ( -8.566 7.642 -1.184) 11.540 4.183 ( 5.917 -9.694 0.871) 11.391 4.419 ( -9.658 -2.278 -0.325) 9.928 4.858 ( -3.599 1.219 0.619) 3.850 4.907 ( 1.010 1.454 -0.159) 1.778 5.096 ( 0.488 0.229 -1.151) 1.271 5.308 ( 0.761 3.014 -1.041) 3.279 5.581 ( 0.527 -0.337 3.531) 3.586 5.641 ( -0.851 -0.813 -2.348) 2.627 6.604 ( 1.600 0.002 0.342) 1.636 6.783 ( -3.170 -0.620 -1.568) 3.590 7.505 ( -0.882 -6.433 8.893) 11.011 7.719 ( -4.172 -7.716 -9.292) 12.778 8.136 ( 7.702 9.861 -0.599) 12.526 8.204 ( -0.473 3.399 2.221) 4.087 ======================= Grid point 127 (66/125) ======================= q-point: (-0.11 0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.292 ( -4.138 -4.818 1.530) 6.533 1.389 ( -11.811 1.964 2.003) 12.139 1.434 ( 5.851 -8.382 -5.448) 11.584 1.836 ( 2.049 0.983 0.514) 2.330 1.963 ( 2.586 10.076 2.697) 10.746 1.994 ( 6.333 5.335 -2.477) 8.643 2.101 ( 2.039 -2.957 2.478) 4.364 2.393 ( 0.119 1.611 -0.384) 1.660 2.731 ( -0.807 0.734 10.723) 10.778 2.878 ( 5.442 4.712 -4.407) 8.440 3.200 ( -0.090 0.256 -13.308) 13.311 3.343 ( -4.682 3.291 4.656) 7.377 3.531 ( 0.122 -0.093 0.567) 0.588 3.804 ( -4.975 -6.127 0.606) 7.916 3.858 ( -7.794 -0.394 -2.629) 8.234 4.074 ( 8.633 -4.501 7.532) 12.309 4.212 ( -2.107 -2.148 -5.484) 6.255 4.319 ( 2.192 3.291 6.435) 7.553 4.853 ( 1.322 1.040 0.063) 1.683 4.931 ( 1.892 0.148 -2.556) 3.184 5.097 ( 0.384 0.761 -1.520) 1.743 5.355 ( -0.262 4.649 1.204) 4.809 5.567 ( -3.035 -2.847 0.244) 4.168 5.584 ( -0.910 -3.541 -1.849) 4.097 6.583 ( -1.467 -0.992 -2.456) 3.028 6.807 ( 1.714 1.233 7.442) 7.736 7.469 ( -0.947 -8.047 3.110) 8.679 7.543 ( -3.641 -4.681 -4.959) 7.730 8.218 ( -0.164 1.182 -0.711) 1.389 8.345 ( 6.293 10.331 -1.039) 12.142 ======================= Grid point 130 (67/125) ======================= q-point: ( 0.22 0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.226 ( -5.704 1.272 8.463) 10.285 1.336 ( -2.958 4.406 9.840) 11.180 1.569 ( 9.148 0.344 -1.243) 9.239 1.839 ( 5.191 -2.345 -2.551) 6.241 1.940 ( -2.539 1.856 -3.569) 4.757 2.100 ( -0.284 -3.513 1.248) 3.739 2.351 ( -1.530 -14.379 2.473) 14.670 2.557 ( 3.729 -9.246 -7.171) 12.281 2.609 ( 2.900 1.511 1.874) 3.769 2.902 ( -4.097 -3.497 -5.965) 8.037 3.192 ( 1.691 7.103 -3.333) 8.026 3.254 ( -4.767 6.100 3.771) 8.611 3.462 ( -9.047 4.976 2.354) 10.590 3.654 ( -1.407 -1.787 -1.376) 2.658 3.753 ( 12.300 5.447 0.203) 13.454 3.978 ( -5.392 -2.792 0.725) 6.115 4.436 ( 1.775 -2.584 0.821) 3.241 4.519 ( 8.909 -9.910 3.499) 13.777 4.902 ( -2.580 0.217 0.757) 2.697 4.972 ( 1.499 -1.400 0.676) 2.159 5.110 ( 2.711 0.493 -3.700) 4.613 5.368 ( -3.429 -1.058 1.369) 3.841 5.448 ( -0.554 9.233 1.670) 9.400 5.505 ( -1.055 2.281 -2.275) 3.390 6.610 ( 0.647 1.168 2.280) 2.642 6.735 ( -0.195 -1.000 -3.741) 3.877 7.305 ( -1.810 2.717 3.297) 4.640 7.703 ( 1.873 0.776 10.649) 10.840 8.196 ( -3.371 0.726 -0.071) 3.448 8.429 ( 3.879 -7.149 -11.097) 13.759 ======================= Grid point 131 (68/125) ======================= q-point: ( 0.33 0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.212 ( -4.267 0.649 9.877) 10.779 1.370 ( -5.040 5.682 8.615) 11.485 1.737 ( 11.688 0.930 0.822) 11.753 1.871 ( 0.666 -1.686 -4.984) 5.303 1.911 ( 1.286 1.223 -5.219) 5.512 2.065 ( 1.634 -8.525 -0.012) 8.681 2.211 ( 0.024 -12.823 4.180) 13.487 2.476 ( 1.794 -8.899 -4.326) 10.056 2.633 ( 2.364 -3.357 -1.373) 4.330 2.886 ( 3.062 3.498 -2.807) 5.430 3.158 ( -4.071 -0.196 -0.457) 4.101 3.257 ( -6.487 5.430 -4.713) 9.684 3.382 ( -11.102 6.367 8.965) 15.626 3.616 ( -0.608 -3.630 1.042) 3.825 3.869 ( -4.518 -0.173 -0.820) 4.595 3.999 ( 10.368 4.412 1.846) 11.418 4.433 ( 2.631 -2.455 -0.788) 3.684 4.596 ( 6.227 -7.896 3.573) 10.672 4.850 ( -4.003 0.911 -0.134) 4.107 4.985 ( 1.697 -2.043 -0.401) 2.686 5.150 ( 5.685 -1.176 -3.815) 6.946 5.312 ( -2.367 -0.756 0.578) 2.551 5.481 ( -2.900 3.509 -2.078) 5.004 5.548 ( -0.366 8.590 1.537) 8.734 6.594 ( -1.815 -1.467 0.578) 2.404 6.805 ( 5.766 5.820 -1.074) 8.263 7.342 ( -0.419 3.885 5.301) 6.586 7.749 ( -4.321 2.761 4.782) 7.012 8.141 ( -2.379 -1.326 -0.282) 2.738 8.351 ( 4.436 -12.135 -7.808) 15.097 ======================= Grid point 132 (69/125) ======================= q-point: ( 0.44 0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.211 ( -3.047 -2.241 11.297) 11.914 1.396 ( -1.785 2.758 4.930) 5.925 1.818 ( -1.445 0.375 -4.825) 5.051 1.872 ( -1.733 1.443 -6.189) 6.587 1.938 ( 4.822 -0.225 2.781) 5.571 1.988 ( 5.735 -9.228 -3.405) 11.386 2.219 ( 6.329 -6.624 8.252) 12.330 2.422 ( 1.027 -5.450 -1.530) 5.753 2.654 ( 4.947 -1.924 -2.014) 5.678 2.911 ( 0.107 0.509 -6.649) 6.669 3.071 ( -11.319 -3.114 -4.904) 12.722 3.147 ( 0.403 1.285 5.374) 5.540 3.322 ( -10.129 4.634 7.822) 13.611 3.585 ( 0.433 -3.181 1.108) 3.396 3.853 ( -0.082 5.597 -2.504) 6.132 4.144 ( 2.647 0.804 2.854) 3.975 4.439 ( -0.508 -3.111 2.487) 4.015 4.633 ( 5.273 -4.091 -0.734) 6.714 4.809 ( -1.627 1.009 -0.495) 1.977 4.977 ( 0.247 -2.593 -0.372) 2.631 5.227 ( 7.713 -0.900 -3.072) 8.350 5.283 ( -1.106 0.249 -0.962) 1.487 5.445 ( -4.466 3.003 -0.346) 5.393 5.614 ( -0.402 6.649 -0.521) 6.681 6.563 ( -1.428 -0.992 1.585) 2.353 6.942 ( 5.939 6.683 -7.484) 11.660 7.431 ( 0.384 4.160 11.939) 12.649 7.693 ( -5.817 2.665 -1.096) 6.492 8.109 ( 0.191 -1.834 0.590) 1.936 8.248 ( 1.494 -12.805 -4.358) 13.608 ======================= Grid point 133 (70/125) ======================= q-point: ( 0.56 0.56 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.219 ( -0.085 -4.955 11.774) 12.775 1.416 ( 1.193 -2.065 1.632) 2.890 1.775 ( -1.124 1.357 -5.446) 5.725 1.849 ( -1.640 4.465 0.301) 4.767 1.859 ( 2.045 -6.804 -11.054) 13.140 2.070 ( -3.913 3.496 8.909) 10.340 2.309 ( -2.821 -6.751 4.064) 8.369 2.389 ( 6.181 -2.332 1.971) 6.894 2.700 ( 2.121 -0.137 -0.996) 2.347 2.877 ( -4.344 -1.077 -6.170) 7.623 2.905 ( 6.957 -2.033 -2.369) 7.625 3.129 ( -6.939 0.741 -1.672) 7.176 3.331 ( 1.605 1.914 11.619) 11.884 3.585 ( 2.136 -3.412 0.772) 4.099 3.907 ( 1.353 7.332 -4.801) 8.868 4.144 ( -1.786 -3.773 1.862) 4.570 4.385 ( -4.229 -2.027 1.585) 4.951 4.660 ( 0.933 -1.495 -1.297) 2.188 4.827 ( 2.652 0.322 1.136) 2.903 4.951 ( 0.331 -2.356 -0.182) 2.387 5.242 ( -1.782 0.206 -4.072) 4.449 5.330 ( 2.258 1.046 0.328) 2.510 5.408 ( -0.795 2.543 0.547) 2.720 5.651 ( 0.012 3.717 -1.824) 4.140 6.548 ( -0.868 -0.567 1.831) 2.104 6.989 ( 1.599 3.506 -13.653) 14.187 7.529 ( -3.483 2.116 11.980) 12.654 7.669 ( 2.721 0.851 2.443) 3.755 8.115 ( -2.185 -3.534 -1.075) 4.292 8.128 ( 1.939 -4.133 -1.147) 4.707 ======================= Grid point 134 (71/125) ======================= q-point: (-0.33 -0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.258 ( 1.925 -6.689 11.586) 13.516 1.410 ( 3.991 -7.886 -1.757) 9.011 1.750 ( 0.117 4.789 -9.071) 10.258 1.783 ( 0.264 -0.298 -7.725) 7.735 1.888 ( -3.015 5.592 2.253) 6.741 2.019 ( -9.919 3.364 4.926) 11.575 2.165 ( -6.695 -4.706 5.690) 9.967 2.447 ( -0.557 -1.326 1.778) 2.287 2.702 ( -0.773 -0.277 1.232) 1.481 2.837 ( 1.431 2.041 -11.948) 12.206 3.045 ( 1.450 -0.824 1.367) 2.156 3.097 ( 13.352 2.044 5.333) 14.522 3.459 ( 4.517 -0.001 8.073) 9.251 3.588 ( 2.263 -4.727 0.657) 5.281 3.946 ( -0.348 4.710 -5.512) 7.259 4.071 ( -0.212 -8.330 0.290) 8.338 4.309 ( -5.971 3.586 -1.186) 7.066 4.617 ( -3.516 -1.153 -1.617) 4.038 4.865 ( 1.176 -1.779 1.898) 2.855 4.966 ( 1.919 0.324 0.658) 2.054 5.170 ( -4.912 2.274 -5.061) 7.411 5.313 ( -2.466 0.558 2.030) 3.243 5.494 ( 4.667 1.794 2.025) 5.395 5.655 ( -0.096 -0.065 -2.530) 2.533 6.552 ( 0.601 -0.053 1.500) 1.617 6.905 ( -2.833 -0.498 -12.489) 12.816 7.525 ( -1.720 -2.593 5.133) 6.002 7.743 ( 2.361 -6.259 4.508) 8.067 8.034 ( -0.956 2.690 -2.833) 4.021 8.194 ( 1.788 5.481 3.592) 6.793 ======================= Grid point 135 (72/125) ======================= q-point: (-0.22 -0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.254 ( 0.598 -9.280 4.666) 10.404 1.384 ( 4.463 -11.186 -2.002) 12.209 1.750 ( -3.550 7.554 -5.220) 9.845 1.777 ( -7.501 0.379 -0.289) 7.516 1.806 ( 2.872 7.392 -5.659) 9.743 2.029 ( -2.786 7.363 5.909) 9.843 2.093 ( -2.796 -1.690 4.346) 5.437 2.413 ( -2.658 1.711 -0.355) 3.181 2.713 ( 1.603 0.092 -1.817) 2.425 2.801 ( 0.061 1.510 -2.455) 2.883 3.089 ( 3.818 -1.214 -2.115) 4.530 3.399 ( 10.468 7.495 5.810) 14.124 3.535 ( 1.039 -3.633 4.597) 5.951 3.594 ( 7.537 -9.011 2.605) 12.033 3.911 ( -2.435 -0.247 -2.424) 3.444 4.014 ( 2.556 -8.418 -0.878) 8.841 4.259 ( -6.415 10.311 -2.693) 12.439 4.515 ( -6.030 -1.326 -2.711) 6.743 4.869 ( 0.583 -1.065 -0.109) 1.219 4.973 ( -3.295 1.240 0.674) 3.585 5.097 ( -2.163 1.765 -3.606) 4.561 5.326 ( 0.460 2.135 3.537) 4.157 5.574 ( 2.226 -0.043 2.115) 3.071 5.616 ( -0.470 -3.651 -2.650) 4.536 6.580 ( 1.587 0.039 0.393) 1.635 6.788 ( -1.701 -2.029 -5.953) 6.515 7.492 ( -0.756 -5.901 2.429) 6.426 7.664 ( -2.997 -7.568 -1.601) 8.296 8.093 ( 3.533 3.913 -1.042) 5.374 8.316 ( 0.291 10.824 4.950) 11.906 ======================= Grid point 136 (73/125) ======================= q-point: (-0.11 -0.44 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.215 ( 3.968 -7.724 -0.067) 8.684 1.312 ( 0.347 -8.228 -2.270) 8.543 1.597 ( -11.600 0.325 2.565) 11.885 1.816 ( 2.696 3.539 -0.121) 4.451 1.943 ( 5.668 11.162 -4.808) 13.410 2.019 ( -1.378 -1.644 -0.612) 2.231 2.145 ( -1.069 8.807 7.161) 11.401 2.411 ( -0.522 3.051 -0.907) 3.226 2.747 ( 6.033 3.512 -8.060) 10.663 2.836 ( -0.165 0.173 6.729) 6.734 3.080 ( 1.964 -4.104 -8.180) 9.360 3.468 ( -4.390 -4.511 5.502) 8.360 3.535 ( -0.053 0.855 -0.221) 0.885 3.756 ( 11.859 -4.653 4.288) 13.442 3.850 ( -1.829 -3.175 0.157) 3.668 3.972 ( 0.670 -6.611 1.781) 6.880 4.264 ( -5.212 10.768 -3.437) 12.447 4.409 ( -3.046 1.943 0.381) 3.633 4.865 ( -0.322 1.154 -1.506) 1.925 4.923 ( -2.902 1.312 -1.449) 3.499 5.085 ( 0.550 0.406 -1.447) 1.600 5.392 ( 1.399 2.915 3.978) 5.127 5.524 ( -1.182 -6.479 -4.546) 8.003 5.601 ( -1.082 -1.356 2.608) 3.132 6.577 ( -0.579 -0.887 -1.821) 2.106 6.791 ( 4.436 -0.354 1.991) 4.875 7.413 ( -1.688 -6.682 -2.707) 7.405 7.550 ( -3.275 -5.052 2.289) 6.441 8.167 ( 3.798 1.333 -2.322) 4.646 8.437 ( -1.262 11.274 2.597) 11.638 ======================= Grid point 139 (74/125) ======================= q-point: ( 0.22 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.296 ( 8.441 -3.049 4.373) 9.983 1.407 ( -5.094 4.166 6.041) 8.934 1.512 ( 5.947 2.026 7.125) 9.500 1.743 ( -1.881 -2.015 -8.484) 8.920 1.984 ( -3.690 -0.787 -3.532) 5.168 2.096 ( -1.534 -1.763 2.772) 3.626 2.225 ( -1.895 -13.940 -2.143) 14.231 2.457 ( 1.488 -2.343 -1.397) 3.108 2.590 ( 1.652 -0.387 2.494) 3.016 2.895 ( -4.328 -2.376 -6.952) 8.527 3.162 ( 3.720 3.170 -6.151) 7.857 3.353 ( 3.171 11.277 -3.089) 12.115 3.593 ( 8.940 1.294 -0.439) 9.044 3.630 ( -2.479 0.940 3.810) 4.642 3.751 ( -8.521 6.404 -1.669) 10.789 4.011 ( 1.957 -3.228 3.463) 5.123 4.336 ( 0.187 -8.476 -2.256) 8.773 4.395 ( 2.406 -3.633 7.570) 8.735 4.887 ( 0.481 -1.892 0.538) 2.025 5.007 ( -2.634 -0.984 2.333) 3.653 5.069 ( 1.052 1.959 -4.131) 4.691 5.412 ( -2.064 0.383 -0.191) 2.108 5.516 ( 1.155 -0.071 1.982) 2.295 5.534 ( -0.432 6.373 0.595) 6.415 6.620 ( 0.962 0.328 2.659) 2.846 6.685 ( 1.464 -1.251 -4.994) 5.352 7.371 ( -1.347 0.268 4.272) 4.487 7.715 ( 5.877 0.899 10.868) 12.388 8.190 ( 3.046 -2.142 -5.923) 6.996 8.366 ( -9.207 0.178 -6.955) 11.540 ======================= Grid point 140 (75/125) ======================= q-point: ( 0.33 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.340 ( -3.413 -1.404 9.800) 10.472 1.492 ( 4.398 0.442 4.398) 6.235 1.605 ( -0.398 5.018 -0.973) 5.127 1.727 ( 9.073 -1.998 -5.009) 10.555 1.872 ( -0.932 -7.869 -5.238) 9.499 2.020 ( -5.691 -3.519 -1.233) 6.804 2.138 ( 0.920 -4.867 3.584) 6.114 2.421 ( -1.134 -3.159 -0.425) 3.383 2.569 ( -0.008 -4.037 -0.248) 4.044 2.866 ( 1.749 3.806 -2.410) 4.832 3.169 ( 0.112 0.258 -6.052) 6.059 3.393 ( -5.955 7.020 -4.738) 10.353 3.599 ( -2.179 -3.258 0.249) 3.927 3.661 ( -7.315 6.015 8.532) 12.747 3.866 ( 12.510 7.166 -0.705) 14.434 3.972 ( -6.553 0.992 1.701) 6.843 4.287 ( 7.539 -8.392 -1.333) 11.359 4.472 ( 4.723 -4.796 4.818) 8.277 4.887 ( 0.651 -1.737 0.934) 2.077 4.949 ( -2.220 -2.764 -0.200) 3.551 5.078 ( 1.040 0.632 -2.716) 2.976 5.347 ( -3.583 0.115 -2.019) 4.114 5.535 ( -0.552 1.303 1.700) 2.212 5.613 ( 0.908 5.206 0.487) 5.307 6.601 ( -0.828 -1.749 -0.392) 1.974 6.759 ( 5.101 4.591 -0.652) 6.893 7.401 ( 0.836 0.795 6.630) 6.729 7.849 ( 1.761 1.844 7.962) 8.360 8.126 ( -0.201 -8.096 -13.019) 15.332 8.214 ( -5.337 1.484 -0.079) 5.540 ======================= Grid point 141 (76/125) ======================= q-point: ( 0.44 0.67 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.326 ( -4.586 -2.423 11.559) 12.669 1.478 ( -4.125 0.550 -0.453) 4.186 1.718 ( 8.745 -7.972 -6.337) 13.423 1.755 ( 3.648 -2.802 -3.277) 5.648 1.870 ( 6.584 4.536 0.077) 7.995 1.900 ( -2.720 -0.927 -2.314) 3.690 2.168 ( 3.111 -2.727 6.111) 7.380 2.393 ( -0.344 -0.348 -0.103) 0.500 2.566 ( 1.986 -0.888 2.183) 3.082 2.895 ( -0.142 2.634 -6.296) 6.826 3.128 ( -1.780 -1.577 -3.523) 4.251 3.254 ( -10.669 0.645 -0.730) 10.713 3.540 ( -4.279 -0.007 3.006) 5.229 3.622 ( -7.976 1.224 6.554) 10.396 3.912 ( -2.822 4.653 -1.809) 5.735 4.089 ( 7.557 2.959 0.715) 8.147 4.361 ( 6.723 -6.551 3.624) 10.062 4.511 ( 5.210 -3.400 -1.348) 6.366 4.847 ( -3.021 -0.240 -1.016) 3.196 4.938 ( 2.375 -1.651 -1.096) 3.093 5.097 ( 3.967 -0.909 -1.006) 4.192 5.293 ( -2.023 0.837 -2.996) 3.710 5.539 ( -2.569 1.831 2.612) 4.095 5.652 ( 0.140 2.431 -1.430) 2.824 6.580 ( -0.694 -1.226 1.570) 2.110 6.867 ( 4.546 5.310 -6.528) 9.564 7.499 ( 3.690 -0.078 12.300) 12.842 7.864 ( -10.412 6.302 0.693) 12.190 7.992 ( 6.055 -10.043 -7.034) 13.674 8.168 ( -2.116 -0.516 -0.135) 2.182 ======================= Grid point 142 (77/125) ======================= q-point: (-0.44 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.279 ( -4.674 -5.630 10.263) 12.605 1.403 ( -2.611 -4.661 -0.555) 5.371 1.689 ( 4.295 -3.023 -7.402) 9.076 1.770 ( 0.509 0.933 -4.383) 4.510 1.883 ( 1.491 2.265 -0.007) 2.712 2.124 ( 12.369 6.301 3.733) 14.375 2.231 ( 2.911 -2.808 6.288) 7.476 2.380 ( -1.231 0.541 -1.562) 2.061 2.636 ( 3.404 1.529 3.031) 4.808 2.845 ( -1.343 0.286 -6.078) 6.231 2.939 ( -10.825 -4.365 -3.875) 12.298 3.203 ( -2.208 1.570 1.044) 2.903 3.478 ( -8.106 0.596 10.886) 13.585 3.562 ( -1.253 -0.367 -0.635) 1.452 3.925 ( 0.258 5.635 -5.053) 7.573 4.133 ( -1.290 -5.885 1.672) 6.253 4.379 ( 2.211 -5.906 2.438) 6.761 4.596 ( 5.955 1.355 -2.034) 6.437 4.823 ( 0.062 1.906 -0.416) 1.952 4.935 ( -0.492 -0.205 -1.227) 1.337 5.171 ( 5.501 -2.227 -1.876) 6.224 5.272 ( 1.921 1.343 -2.184) 3.204 5.515 ( -4.638 2.328 2.617) 5.812 5.653 ( 0.237 0.067 -2.511) 2.523 6.569 ( -0.983 -1.315 2.606) 3.080 6.903 ( 2.112 2.968 -12.159) 12.693 7.632 ( 4.428 -3.903 11.090) 12.563 7.719 ( -9.244 0.375 1.414) 9.359 8.012 ( 4.028 0.970 -5.160) 6.617 8.146 ( -0.679 1.195 2.819) 3.136 ======================= Grid point 143 (78/125) ======================= q-point: (-0.33 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.223 ( 0.921 -9.918 5.980) 11.618 1.298 ( -2.075 -10.840 1.277) 11.111 1.710 ( 2.278 4.774 -6.989) 8.765 1.780 ( 0.315 6.051 -4.748) 7.697 1.953 ( 2.427 3.340 3.225) 5.239 2.201 ( -5.353 1.540 1.074) 5.672 2.266 ( -6.347 -3.745 2.855) 7.904 2.436 ( 5.763 4.398 0.008) 7.250 2.679 ( 0.663 -0.379 -1.624) 1.795 2.809 ( 0.567 3.112 -3.283) 4.560 2.871 ( 8.388 -1.760 2.284) 8.870 3.130 ( -6.737 -0.295 2.110) 7.065 3.487 ( -0.364 0.517 9.873) 9.893 3.550 ( 0.216 -0.764 -0.538) 0.959 3.942 ( 0.644 2.468 -5.795) 6.331 4.018 ( -2.930 -8.475 -0.187) 8.969 4.378 ( -0.320 0.759 0.049) 0.826 4.639 ( -0.280 1.494 -3.585) 3.894 4.856 ( 0.190 -0.034 2.579) 2.586 4.939 ( 1.774 1.671 -0.238) 2.448 5.161 ( 0.502 -1.665 -5.168) 5.452 5.353 ( 3.886 0.159 1.255) 4.087 5.491 ( -2.172 3.375 2.768) 4.875 5.627 ( -0.194 -2.779 -2.985) 4.083 6.558 ( -0.572 -1.203 2.317) 2.672 6.845 ( -0.814 -0.687 -12.683) 12.728 7.581 ( -5.156 -0.495 -3.325) 6.155 7.696 ( 0.861 -9.760 10.175) 14.125 8.045 ( 0.490 4.308 -3.220) 5.401 8.243 ( 3.438 8.267 6.280) 10.936 ======================= Grid point 144 (79/125) ======================= q-point: (-0.22 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.154 ( 1.246 -13.208 -4.593) 14.040 1.206 ( 3.258 -13.738 8.061) 16.258 1.747 ( 1.616 3.618 -4.793) 6.219 1.836 ( 0.680 12.566 -6.617) 14.218 1.993 ( -8.713 5.302 1.015) 10.249 2.120 ( -6.235 -3.702 1.775) 7.466 2.147 ( 0.517 1.144 3.554) 3.769 2.482 ( -1.478 4.909 -4.829) 7.043 2.660 ( 0.276 -1.265 -4.248) 4.441 2.855 ( -2.769 5.573 4.535) 7.700 3.005 ( 3.899 -3.548 -0.757) 5.325 3.195 ( 15.977 -0.809 7.104) 17.504 3.530 ( 0.025 -2.579 4.927) 5.561 3.541 ( -0.449 -1.668 1.735) 2.449 3.894 ( -0.177 -4.629 -0.883) 4.715 3.958 ( -0.466 0.999 -3.571) 3.737 4.387 ( -1.452 5.502 -1.426) 5.866 4.581 ( -5.390 2.648 -6.103) 8.562 4.857 ( -0.192 -1.305 1.894) 2.308 4.986 ( 1.507 0.172 0.877) 1.752 5.124 ( -1.078 0.718 -4.805) 4.977 5.380 ( -1.107 1.242 3.996) 4.329 5.551 ( 1.499 0.371 2.208) 2.694 5.559 ( 0.492 -4.849 -2.715) 5.579 6.562 ( 0.804 -0.809 1.180) 1.641 6.739 ( -1.194 -2.814 -8.722) 9.242 7.482 ( -3.455 -2.786 -2.557) 5.122 7.644 ( -1.697 -7.742 3.819) 8.798 8.079 ( 1.381 2.415 -0.730) 2.876 8.430 ( 2.514 11.996 5.657) 13.499 ======================= Grid point 145 (80/125) ======================= q-point: (-0.11 -0.33 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.056 ( 4.581 -10.770 -3.349) 12.173 1.180 ( 4.646 -13.073 3.459) 14.299 1.760 ( -0.623 -1.012 -0.334) 1.235 1.852 ( -9.352 4.920 -1.081) 10.622 1.960 ( 2.235 12.348 -6.769) 14.257 2.028 ( -1.966 -1.238 1.920) 3.014 2.257 ( 2.352 5.453 5.937) 8.397 2.466 ( -2.469 5.686 -4.506) 7.664 2.625 ( 2.218 0.524 -9.370) 9.643 2.907 ( -0.881 4.322 6.584) 7.925 2.968 ( -0.121 -7.939 -3.243) 8.577 3.461 ( 11.035 -7.640 3.326) 13.828 3.490 ( -1.906 -7.363 5.797) 9.563 3.575 ( 6.126 4.678 1.194) 7.800 3.859 ( -1.683 -1.701 -2.616) 3.545 3.951 ( 0.050 -0.032 2.357) 2.357 4.424 ( 1.050 3.860 -1.969) 4.459 4.463 ( -9.028 7.825 -6.013) 13.375 4.862 ( 0.710 0.568 0.598) 1.088 4.988 ( -2.190 1.058 -0.134) 2.436 5.081 ( -1.678 0.561 -2.474) 3.041 5.419 ( 0.958 0.717 5.043) 5.183 5.451 ( -1.251 -7.531 -3.803) 8.529 5.611 ( 0.862 0.028 2.665) 2.801 6.565 ( 0.031 -1.012 -0.630) 1.192 6.700 ( 4.325 -2.039 -2.952) 5.619 7.388 ( -2.702 -3.442 -1.769) 4.720 7.568 ( -2.643 -5.444 3.484) 6.983 8.119 ( 2.327 0.874 -1.166) 2.745 8.577 ( -1.120 11.257 2.224) 11.529 ======================= Grid point 148 (81/125) ======================= q-point: ( 0.22 -0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.097 ( 12.972 -4.690 1.180) 13.844 1.307 ( 14.529 -5.648 0.104) 15.589 1.677 ( -9.975 8.359 3.979) 13.609 1.745 ( -1.281 0.596 0.417) 1.473 2.014 ( -7.594 -5.927 -1.932) 9.825 2.109 ( 2.004 -3.017 1.682) 3.994 2.198 ( -5.053 -0.415 -0.724) 5.122 2.428 ( -0.920 -0.237 0.181) 0.967 2.579 ( 1.429 -1.157 3.943) 4.351 2.929 ( -5.882 -1.409 -3.862) 7.176 3.073 ( 3.584 -0.212 -6.492) 7.419 3.325 ( 10.606 13.202 -6.427) 18.113 3.497 ( 3.102 -0.738 2.389) 3.985 3.639 ( 1.660 -3.309 -2.279) 4.347 3.852 ( 2.470 -0.910 2.056) 3.340 3.957 ( -0.990 2.632 -2.394) 3.693 4.358 ( -3.290 0.303 2.323) 4.039 4.431 ( -7.389 -3.789 8.375) 11.794 4.887 ( -2.102 -1.021 -1.358) 2.703 5.010 ( 1.458 -1.028 -0.689) 1.913 5.075 ( -1.200 1.001 0.003) 1.563 5.431 ( 0.994 1.939 -0.513) 2.239 5.483 ( 3.190 -3.303 3.456) 5.747 5.591 ( -1.531 3.217 -0.989) 3.697 6.604 ( 0.955 -2.150 -2.769) 3.634 6.630 ( 3.023 0.796 2.426) 3.957 7.403 ( -0.919 -2.144 3.799) 4.458 7.661 ( 6.402 -0.862 4.002) 7.599 8.108 ( 0.934 -0.625 -3.984) 4.139 8.520 ( -10.304 3.994 -3.863) 11.706 ======================= Grid point 149 (82/125) ======================= q-point: ( 0.33 -0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.256 ( 10.923 -4.908 2.497) 12.232 1.426 ( 7.199 -7.006 -2.770) 10.421 1.664 ( -4.186 11.229 2.619) 12.266 1.725 ( -3.570 4.573 2.733) 6.413 1.809 ( -5.978 -9.305 -2.990) 11.457 2.076 ( -1.537 -4.190 0.100) 4.464 2.154 ( -5.377 2.725 -0.479) 6.047 2.409 ( -0.669 -0.757 -1.105) 1.497 2.570 ( -1.275 -2.179 6.020) 6.527 2.873 ( -0.254 3.352 -2.196) 4.016 3.094 ( 3.909 -2.101 -4.445) 6.281 3.495 ( -1.779 7.246 -3.365) 8.185 3.584 ( 1.505 -1.737 -1.251) 2.617 3.669 ( 12.131 5.464 -4.238) 13.964 3.863 ( -1.640 1.651 1.858) 2.978 4.009 ( 6.853 -0.169 0.367) 6.865 4.209 ( -11.337 -2.390 2.234) 11.800 4.426 ( 0.608 -3.544 6.476) 7.408 4.858 ( 0.260 -1.520 0.742) 1.711 4.975 ( -3.272 -3.625 0.512) 4.911 5.069 ( 0.054 0.931 -0.925) 1.313 5.399 ( -3.503 1.393 -3.308) 5.016 5.531 ( 2.862 -2.176 4.014) 5.388 5.624 ( 1.458 2.370 -1.191) 3.027 6.586 ( 0.377 -1.212 -0.860) 1.533 6.724 ( 4.309 3.235 1.797) 5.680 7.411 ( 1.321 -2.056 5.496) 6.015 7.744 ( 7.496 -6.118 -3.535) 10.301 8.087 ( -1.699 1.799 -1.749) 3.030 8.373 ( -10.733 4.222 -1.377) 11.615 ======================= Grid point 150 (83/125) ======================= q-point: ( 0.44 -0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.383 ( 6.820 -3.815 6.064) 9.891 1.415 ( 2.890 -6.041 -1.276) 6.817 1.606 ( -6.153 -7.039 -5.188) 10.692 1.731 ( -0.347 7.046 1.200) 7.155 1.813 ( 4.534 6.390 1.288) 7.940 1.959 ( -7.572 -0.594 -3.404) 8.323 2.123 ( 2.134 -0.810 -0.178) 2.290 2.391 ( -0.333 0.478 -2.115) 2.194 2.621 ( -0.803 3.593 11.341) 11.924 2.876 ( -0.004 1.824 -7.709) 7.922 3.106 ( 1.441 -1.388 1.415) 2.451 3.424 ( -10.029 1.635 -4.135) 10.970 3.547 ( 0.214 -1.965 -0.064) 1.978 3.812 ( -3.487 1.509 4.055) 5.557 3.944 ( 8.719 0.547 -1.473) 8.859 4.036 ( -7.149 4.254 -0.438) 8.330 4.180 ( 12.504 -1.716 1.140) 12.673 4.411 ( 0.145 -5.495 0.176) 5.500 4.871 ( 0.518 -2.790 -0.232) 2.847 4.889 ( -1.472 -0.333 1.009) 1.815 5.074 ( -0.038 0.446 0.210) 0.494 5.338 ( -3.820 2.292 -3.072) 5.411 5.574 ( 1.229 -1.247 4.099) 4.457 5.640 ( 0.805 -0.518 -2.197) 2.397 6.582 ( 0.150 -1.059 1.443) 1.796 6.819 ( 3.230 4.084 -3.749) 6.416 7.479 ( 4.384 -3.158 9.360) 10.808 7.742 ( 6.527 -9.059 -9.841) 14.883 8.082 ( -4.492 7.364 3.541) 9.324 8.248 ( -8.038 2.652 -0.820) 8.504 ======================= Grid point 151 (84/125) ======================= q-point: (-0.44 -0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.348 ( -5.363 -9.286 5.478) 12.042 1.387 ( -3.624 -7.158 -4.832) 9.366 1.557 ( 8.774 0.414 1.531) 8.916 1.782 ( -1.462 6.390 -1.826) 6.805 1.873 ( -0.117 1.021 -1.283) 1.644 1.989 ( 10.087 6.785 0.035) 12.157 2.178 ( 4.448 -0.696 -0.027) 4.502 2.380 ( -0.243 0.705 -1.831) 1.977 2.702 ( -2.084 4.748 5.147) 7.306 2.826 ( -0.463 1.055 -5.569) 5.687 3.078 ( -9.762 -2.739 3.181) 10.626 3.270 ( -3.811 1.690 1.074) 4.305 3.544 ( 0.312 0.186 -1.048) 1.109 3.717 ( -11.072 -0.848 6.030) 12.636 3.922 ( -0.048 -2.867 -2.171) 3.597 4.111 ( 1.244 1.860 -2.774) 3.564 4.270 ( 3.194 -8.387 4.096) 9.866 4.453 ( 11.162 1.817 -5.514) 12.582 4.839 ( -0.129 1.963 -1.068) 2.239 4.932 ( 1.709 1.792 -0.171) 2.482 5.088 ( 1.759 -0.833 1.736) 2.608 5.282 ( -3.151 1.465 -2.333) 4.185 5.590 ( -1.063 -0.559 3.403) 3.609 5.621 ( 0.402 -2.206 -2.439) 3.313 6.582 ( -0.359 -1.722 2.797) 3.304 6.841 ( 0.777 2.419 -9.288) 9.629 7.577 ( 4.541 -5.350 9.292) 11.644 7.684 ( 3.502 -7.452 -9.400) 12.496 8.113 ( -7.235 11.205 2.552) 13.579 8.187 ( -0.115 2.134 3.537) 4.133 ======================= Grid point 152 (85/125) ======================= q-point: (-0.33 -0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( -4.760 -11.536 -4.071) 13.126 1.258 ( -2.974 -13.368 4.262) 14.342 1.689 ( 3.062 3.322 0.044) 4.518 1.821 ( -0.213 11.101 -5.157) 12.242 1.922 ( 4.636 -0.400 2.772) 5.416 2.203 ( 2.423 -0.762 -4.685) 5.329 2.262 ( 11.720 2.953 5.118) 13.125 2.377 ( 0.699 1.797 -1.128) 2.234 2.667 ( -1.857 0.638 -7.860) 8.102 2.832 ( -6.536 -1.423 -0.666) 6.722 2.902 ( -3.210 4.595 6.590) 8.651 3.275 ( -5.798 2.769 4.913) 8.088 3.535 ( -0.263 0.352 -3.692) 3.718 3.594 ( -6.176 -2.543 9.289) 11.441 3.884 ( 1.383 -5.740 -2.740) 6.509 4.025 ( -4.617 -0.880 -3.666) 5.961 4.332 ( 5.637 -1.888 1.659) 6.172 4.586 ( 6.157 1.813 -4.334) 7.744 4.881 ( 0.572 3.429 1.081) 3.640 4.955 ( -0.631 3.655 -0.436) 3.734 5.106 ( 0.641 -2.371 -1.831) 3.063 5.274 ( 3.684 -0.064 0.095) 3.686 5.570 ( -1.467 -2.653 0.221) 3.040 5.592 ( -1.252 -0.261 0.421) 1.347 6.571 ( -0.857 -2.266 3.001) 3.857 6.784 ( -1.120 -0.350 -10.697) 10.761 7.594 ( -0.784 -2.571 -4.643) 5.365 7.631 ( 2.368 -7.668 2.389) 8.373 8.089 ( -2.913 3.718 -1.288) 4.896 8.325 ( 2.550 10.338 9.626) 14.354 ======================= Grid point 153 (86/125) ======================= q-point: (-0.22 -0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( 0.516 -14.760 -4.443) 15.422 1.101 ( -1.796 -17.204 4.799) 17.951 1.691 ( 1.175 -5.795 -5.311) 7.948 1.911 ( 0.776 14.720 -6.775) 16.223 2.037 ( 6.120 0.995 3.269) 7.009 2.143 ( -4.196 -1.259 -0.516) 4.411 2.300 ( -7.784 2.751 2.567) 8.645 2.485 ( 1.947 3.668 -2.361) 4.777 2.607 ( 0.369 -1.280 -6.478) 6.614 2.837 ( 11.273 -0.307 1.050) 11.326 3.005 ( 0.621 7.788 6.713) 10.301 3.176 ( -9.148 0.936 4.099) 10.068 3.517 ( 0.379 -0.350 -3.740) 3.775 3.553 ( -1.589 -5.937 6.922) 9.257 3.846 ( 1.194 -2.167 -1.558) 2.924 3.968 ( -1.304 1.591 -2.282) 3.072 4.394 ( 2.418 0.080 -0.912) 2.585 4.637 ( -0.067 6.157 -5.532) 8.278 4.889 ( -2.661 -0.290 3.688) 4.557 4.974 ( 0.091 0.381 -0.109) 0.407 5.092 ( 1.821 0.436 -2.204) 2.893 5.359 ( 5.398 -0.694 0.272) 5.450 5.498 ( -1.446 -6.446 -1.894) 6.872 5.590 ( -1.600 2.579 3.231) 4.432 6.556 ( -0.355 -2.126 2.349) 3.188 6.686 ( -1.827 -2.330 -8.554) 9.052 7.504 ( -3.713 -1.877 -4.637) 6.230 7.607 ( 0.655 -5.284 1.033) 5.424 8.082 ( -0.228 1.194 -0.590) 1.351 8.529 ( 3.159 11.203 7.939) 14.090 ======================= Grid point 154 (87/125) ======================= q-point: (-0.11 -0.22 0.11) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.844 ( 4.373 -14.562 -3.526) 15.608 0.979 ( 4.553 -18.006 3.692) 18.936 1.602 ( 6.406 -15.061 -7.528) 18.015 1.992 ( -0.918 5.848 -4.086) 7.193 2.088 ( -5.504 10.799 0.037) 12.121 2.111 ( -5.689 4.423 0.789) 7.249 2.271 ( 2.408 5.005 3.709) 6.679 2.495 ( -0.734 3.345 -3.886) 5.180 2.571 ( 0.860 -1.692 -5.559) 5.874 2.918 ( -1.610 -4.694 0.901) 5.044 3.068 ( -6.866 7.590 5.416) 11.579 3.232 ( 12.144 -1.954 5.048) 13.296 3.456 ( -0.415 -6.525 -1.737) 6.765 3.566 ( 2.054 2.336 0.336) 3.129 3.843 ( 0.104 -0.255 -2.793) 2.806 3.968 ( 0.048 0.204 1.962) 1.974 4.390 ( 0.485 -1.499 -4.540) 4.805 4.645 ( -5.030 11.877 -4.918) 13.804 4.864 ( -0.472 -3.274 5.039) 6.028 5.003 ( 1.496 2.850 0.009) 3.219 5.103 ( -0.753 0.945 -1.816) 2.181 5.389 ( -2.114 -7.523 -2.427) 8.182 5.414 ( 2.386 -1.534 1.542) 3.229 5.625 ( 0.261 1.983 3.360) 3.910 6.551 ( 0.362 -1.720 1.306) 2.190 6.610 ( 1.122 -2.592 -4.372) 5.205 7.405 ( -3.348 -1.837 -1.818) 4.230 7.571 ( -1.007 -3.750 1.508) 4.166 8.090 ( 1.036 -0.219 -0.663) 1.249 8.696 ( 0.489 10.290 2.812) 10.679 ======================= Grid point 184 (88/125) ======================= q-point: ( 0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.777 ( -0.000 0.000 19.751) 19.751 0.777 ( -0.000 0.000 19.751) 19.751 1.390 ( -0.000 0.000 34.581) 34.581 2.022 ( 0.000 -0.000 -6.920) 6.920 2.022 ( 0.000 -0.000 -6.920) 6.920 2.250 ( 0.000 -0.000 -6.427) 6.427 2.492 ( -0.000 0.000 4.327) 4.327 2.492 ( -0.000 0.000 4.327) 4.327 2.897 ( -0.000 0.000 3.097) 3.097 2.958 ( -0.000 0.000 1.043) 1.043 2.958 ( -0.000 0.000 1.043) 1.043 3.553 ( -0.000 0.000 0.405) 0.405 3.553 ( 0.000 0.000 0.405) 0.405 3.719 ( 0.000 -0.000 -5.517) 5.517 3.960 ( 0.000 -0.000 -0.249) 0.249 4.166 ( 0.000 -0.000 -0.771) 0.771 4.265 ( 0.000 -0.000 -2.482) 2.482 4.661 ( 0.000 0.000 -2.282) 2.282 4.661 ( 0.000 -0.000 -2.282) 2.282 5.097 ( 0.000 -0.000 -0.155) 0.155 5.097 ( 0.000 0.000 -0.155) 0.155 5.325 ( 0.000 -0.000 -1.327) 1.327 5.325 ( 0.000 -0.000 -1.327) 1.327 5.591 ( 0.000 -0.000 -5.236) 5.236 6.576 ( -0.000 0.000 3.668) 3.668 6.576 ( -0.000 0.000 3.668) 3.668 7.323 ( 0.000 -0.000 -2.181) 2.181 7.323 ( 0.000 0.000 -2.181) 2.181 8.121 ( -0.000 0.000 3.896) 3.896 9.099 ( 0.000 -0.000 -0.953) 0.953 ======================= Grid point 185 (89/125) ======================= q-point: ( 0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.888 ( 2.002 0.589 18.510) 18.628 0.964 ( 3.815 4.614 17.027) 18.049 1.628 ( 3.510 0.989 23.861) 24.138 1.932 ( -3.200 -2.708 -6.436) 7.681 1.996 ( 1.297 -0.182 -7.262) 7.379 2.249 ( 1.292 2.866 -2.757) 4.181 2.480 ( 0.646 -3.418 4.167) 5.428 2.631 ( 6.706 5.514 5.036) 10.037 2.748 ( -10.141 -5.510 4.609) 12.427 2.920 ( -2.067 -0.319 -0.363) 2.123 3.080 ( 3.716 1.899 -0.965) 4.284 3.389 ( -8.354 -9.355 -0.971) 12.580 3.516 ( -7.285 4.102 -0.283) 8.366 3.703 ( -1.308 1.436 -5.711) 6.033 3.958 ( -0.620 0.680 -0.498) 1.047 4.038 ( -6.947 -10.462 2.282) 12.764 4.277 ( 6.783 -1.830 -0.418) 7.038 4.660 ( -0.155 10.457 -3.058) 10.896 4.864 ( 13.735 1.795 -3.488) 14.284 5.039 ( -4.065 -1.054 3.199) 5.279 5.147 ( 3.395 0.094 -0.470) 3.428 5.263 ( -3.561 -0.518 -0.370) 3.617 5.292 ( -2.113 -3.912 -2.121) 4.926 5.524 ( -3.177 0.028 -4.354) 5.390 6.568 ( 0.257 -2.210 2.694) 3.494 6.667 ( 2.344 4.777 3.489) 6.363 7.253 ( -2.713 1.030 -2.374) 3.749 7.444 ( 8.537 3.289 -1.858) 9.335 8.150 ( 0.436 0.262 2.972) 3.015 8.984 ( -8.708 -6.016 -0.435) 10.593 ======================= Grid point 186 (90/125) ======================= q-point: ( 0.44 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.063 ( 4.993 2.693 14.571) 15.636 1.169 ( 4.063 5.971 13.186) 15.034 1.735 ( -3.107 -2.591 7.860) 8.840 1.826 ( 0.255 -3.996 -3.982) 5.648 1.955 ( -0.238 -1.234 -8.154) 8.251 2.273 ( -4.446 3.270 5.255) 7.620 2.485 ( 1.744 -4.556 1.312) 5.052 2.591 ( -5.125 -5.551 6.193) 9.769 2.822 ( 3.780 5.873 -2.707) 7.491 2.918 ( 3.834 1.502 0.473) 4.145 3.052 ( -7.387 -1.148 2.090) 7.763 3.207 ( -1.465 -5.574 -3.261) 6.622 3.449 ( -7.272 6.887 0.006) 10.015 3.649 ( -0.708 0.448 -5.572) 5.635 3.857 ( -4.363 -10.942 1.942) 11.939 3.964 ( -0.050 2.336 -0.551) 2.401 4.386 ( 7.469 -2.321 1.399) 7.945 4.759 ( 2.796 7.560 -0.032) 8.061 4.891 ( -8.020 -1.323 2.706) 8.567 5.083 ( 6.032 -4.470 -1.829) 7.727 5.122 ( -3.765 -3.070 -1.212) 5.007 5.222 ( 1.069 1.050 -3.132) 3.471 5.290 ( 4.653 2.067 3.356) 6.098 5.464 ( -2.098 1.573 -4.085) 4.854 6.572 ( 1.110 -2.419 2.393) 3.579 6.752 ( 0.257 5.563 -0.056) 5.570 7.240 ( -0.202 2.713 0.821) 2.841 7.600 ( 7.385 3.067 0.986) 8.058 8.167 ( 0.057 0.188 1.108) 1.126 8.747 ( -10.918 -8.621 -2.603) 14.153 ======================= Grid point 187 (91/125) ======================= q-point: ( 0.56 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.246 ( 4.941 3.376 9.089) 10.882 1.350 ( 3.367 3.865 10.955) 12.095 1.602 ( -7.807 -6.546 2.299) 10.445 1.830 ( 0.760 -2.130 -0.612) 2.343 1.882 ( 0.782 -0.267 -8.632) 8.672 2.217 ( -7.727 0.588 7.072) 10.491 2.482 ( 1.888 -3.470 1.390) 4.188 2.554 ( -0.252 -3.943 4.016) 5.633 2.711 ( -10.107 0.874 -12.286) 15.932 2.946 ( -2.777 5.179 -7.006) 9.144 3.079 ( 5.652 -0.298 4.431) 7.188 3.147 ( 1.041 -6.855 -4.976) 8.535 3.473 ( 1.906 7.606 5.178) 9.396 3.631 ( -0.198 1.576 -2.940) 3.342 3.716 ( -3.780 -7.238 0.580) 8.186 4.012 ( 2.360 3.859 0.782) 4.591 4.465 ( 2.295 -0.185 2.891) 3.696 4.717 ( -12.729 -3.351 2.728) 13.443 4.866 ( 4.325 0.265 2.891) 5.210 5.019 ( -4.831 -2.660 0.139) 5.517 5.051 ( 1.090 -2.229 -5.268) 5.823 5.305 ( 6.612 -0.512 -0.600) 6.659 5.413 ( 2.252 3.913 4.325) 6.252 5.443 ( 1.752 1.835 -3.849) 4.610 6.589 ( 1.668 -2.165 3.030) 4.081 6.763 ( -2.608 4.385 -4.701) 6.937 7.306 ( 2.013 3.602 5.295) 6.713 7.733 ( 3.746 1.160 6.122) 7.271 8.180 ( 1.235 0.751 -0.667) 1.592 8.471 ( -9.475 -7.894 -8.049) 14.727 ======================= Grid point 188 (92/125) ======================= q-point: (-0.33 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.347 ( -2.414 -4.116 1.458) 4.989 1.423 ( 0.349 1.024 11.207) 11.259 1.529 ( -0.357 -0.810 7.363) 7.416 1.745 ( -3.203 0.589 -8.554) 9.153 1.923 ( 5.050 1.292 -2.867) 5.949 2.166 ( -3.399 -0.318 5.305) 6.308 2.447 ( -6.347 0.124 -8.121) 10.308 2.482 ( -4.624 0.987 -1.282) 4.899 2.578 ( 1.052 -4.970 4.577) 6.838 2.892 ( -2.780 3.519 -8.418) 9.538 3.050 ( 2.575 -9.422 -7.235) 12.155 3.176 ( 3.626 2.313 -2.779) 5.121 3.577 ( -2.216 -2.782 0.025) 3.557 3.642 ( 0.721 1.583 -0.163) 1.747 3.672 ( 5.157 4.738 3.372) 7.772 4.088 ( -0.365 3.246 2.604) 4.178 4.481 ( -9.825 -6.387 5.695) 13.029 4.503 ( -3.515 4.353 0.361) 5.607 4.917 ( 0.543 -2.150 1.234) 2.538 4.946 ( 2.515 -4.482 -2.775) 5.841 5.054 ( -0.031 2.660 0.809) 2.781 5.367 ( 4.029 -4.234 -0.343) 5.855 5.462 ( 1.608 5.097 -1.568) 5.570 5.523 ( 2.490 1.288 3.713) 4.653 6.620 ( 1.458 -1.636 4.436) 4.948 6.708 ( -3.844 2.593 -5.834) 7.452 7.407 ( 1.319 3.582 6.904) 7.889 7.790 ( -2.714 -3.502 11.782) 12.588 8.176 ( -2.475 -3.697 -5.653) 7.194 8.289 ( 3.225 2.531 -11.461) 12.172 ======================= Grid point 189 (93/125) ======================= q-point: (-0.22 0.22 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.195 ( -9.371 -7.140 2.794) 12.107 1.414 ( -10.750 -7.493 -0.231) 13.106 1.601 ( 7.375 6.448 4.815) 10.915 1.725 ( 2.661 2.344 -1.936) 4.041 2.000 ( 4.981 0.055 -1.666) 5.252 2.161 ( -1.671 0.387 4.383) 4.707 2.319 ( -6.525 6.715 -5.737) 10.981 2.438 ( 0.148 -1.763 -0.124) 1.773 2.593 ( 0.746 -3.497 6.349) 7.287 2.849 ( 2.885 -3.395 -5.077) 6.755 2.980 ( 2.975 -4.801 -7.628) 9.492 3.197 ( -1.815 4.992 -5.254) 7.471 3.517 ( -1.655 -1.843 1.205) 2.754 3.649 ( 0.316 1.660 -5.879) 6.117 3.838 ( 5.297 2.574 4.377) 7.338 4.006 ( -9.882 -2.998 1.762) 10.476 4.376 ( -0.690 0.706 0.696) 1.208 4.537 ( -0.457 2.815 6.797) 7.371 4.896 ( -0.363 0.270 -0.838) 0.952 4.965 ( 4.292 -2.527 -3.862) 6.303 5.078 ( -0.832 0.371 3.855) 3.961 5.371 ( 2.425 -4.801 -0.386) 5.393 5.527 ( 1.631 2.767 -0.434) 3.241 5.566 ( -0.666 1.016 2.612) 2.881 6.621 ( -2.544 -0.159 -4.365) 5.055 6.665 ( -1.143 0.166 6.672) 6.771 7.481 ( -1.171 3.253 6.359) 7.238 7.722 ( -6.308 -6.404 7.405) 11.646 8.083 ( 0.089 -0.171 -6.471) 6.474 8.385 ( 9.361 4.177 -8.882) 13.564 ======================= Grid point 194 (94/125) ======================= q-point: ( 0.33 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( -1.513 1.991 17.271) 17.451 1.047 ( 2.800 2.958 17.620) 18.084 1.771 ( -0.699 1.158 19.660) 19.707 1.906 ( -1.097 -2.851 -7.470) 8.071 1.940 ( -0.620 0.436 -7.426) 7.464 2.225 ( 1.623 2.193 -0.703) 2.817 2.562 ( -5.843 2.730 5.698) 8.606 2.608 ( 5.035 3.697 3.788) 7.305 2.766 ( 0.088 -8.564 5.363) 10.105 2.984 ( -0.299 0.061 -1.267) 1.303 3.034 ( 0.629 2.928 -1.095) 3.189 3.337 ( -4.095 -15.767 -1.882) 16.398 3.482 ( 6.159 -11.587 -1.112) 13.169 3.706 ( 2.197 4.398 -4.757) 6.841 3.934 ( 0.942 -3.849 -0.458) 3.989 4.082 ( -4.876 -5.656 0.940) 7.527 4.261 ( -4.804 4.897 -1.397) 7.001 4.643 ( 8.252 5.270 -1.416) 9.893 4.851 ( -4.253 13.393 -4.469) 14.745 5.067 ( 2.703 -2.683 1.512) 4.098 5.120 ( -3.494 -1.049 3.429) 5.007 5.234 ( 0.298 -2.840 -1.046) 3.041 5.323 ( -1.125 0.585 -2.418) 2.730 5.506 ( 1.512 -1.583 -4.863) 5.333 6.574 ( -1.405 -2.143 2.931) 3.893 6.704 ( 2.164 5.843 3.451) 7.122 7.276 ( 3.239 1.695 -2.913) 4.674 7.397 ( -2.609 6.492 -2.039) 7.288 8.165 ( -0.017 -0.395 2.774) 2.802 8.975 ( -0.662 -11.583 -0.034) 11.602 ======================= Grid point 195 (95/125) ======================= q-point: ( 0.44 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.129 ( 1.456 2.538 15.854) 16.122 1.240 ( 3.977 5.139 13.994) 15.429 1.767 ( -2.438 -4.654 -7.684) 9.308 1.837 ( -3.369 -0.736 9.062) 9.696 1.900 ( -0.468 -0.806 -6.265) 6.334 2.297 ( 4.417 -0.019 0.969) 4.522 2.534 ( -4.979 2.154 6.626) 8.563 2.644 ( -4.934 -9.653 4.917) 11.904 2.793 ( 3.379 4.954 3.682) 7.037 2.918 ( -2.128 1.786 -6.625) 7.184 3.077 ( 1.780 -12.455 -4.396) 13.328 3.126 ( -2.628 -3.155 3.832) 5.617 3.469 ( 6.030 -8.583 -1.433) 10.587 3.685 ( -4.447 4.064 -5.871) 8.412 3.888 ( -3.671 -4.239 2.534) 6.154 3.994 ( -2.806 0.868 -0.307) 2.953 4.258 ( 3.528 0.451 1.248) 3.769 4.812 ( 2.748 6.782 -0.058) 7.318 4.910 ( 4.738 4.321 -5.033) 8.152 5.045 ( -5.694 -5.232 5.005) 9.211 5.093 ( 0.843 -1.794 1.834) 2.701 5.235 ( 0.218 2.583 -2.306) 3.469 5.280 ( -1.231 1.851 -0.833) 2.374 5.483 ( -0.262 1.262 -3.991) 4.194 6.558 ( -0.188 -2.160 2.729) 3.486 6.804 ( 0.649 6.733 -0.083) 6.764 7.302 ( -1.383 5.068 0.624) 5.290 7.494 ( 8.090 5.016 -2.750) 9.908 8.169 ( -0.028 -1.156 1.113) 1.605 8.783 ( -7.515 -14.787 0.389) 16.591 ======================= Grid point 196 (96/125) ======================= q-point: ( 0.56 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.267 ( 2.370 2.004 11.152) 11.575 1.417 ( 2.335 5.785 10.548) 12.255 1.654 ( -2.157 -5.290 -1.844) 6.003 1.814 ( -0.717 -0.353 -4.584) 4.653 1.831 ( -3.237 -1.992 1.041) 3.941 2.340 ( 3.933 -6.004 -1.454) 7.324 2.430 ( -11.213 -6.020 7.616) 14.832 2.565 ( -0.648 -1.956 6.520) 6.837 2.735 ( -5.025 -3.925 -14.107) 15.481 2.910 ( 1.088 -1.345 -8.728) 8.897 2.989 ( 6.025 -3.342 -0.465) 6.906 3.136 ( -2.996 -2.120 6.406) 7.383 3.525 ( 4.542 3.002 2.061) 5.821 3.651 ( -0.810 3.905 -4.393) 5.933 3.793 ( -8.550 3.178 1.025) 9.179 3.986 ( 2.711 -0.633 0.959) 2.944 4.372 ( 8.269 -2.200 3.262) 9.157 4.839 ( -0.941 -1.035 -0.027) 1.399 4.887 ( -10.194 -6.005 2.050) 12.007 4.999 ( 3.360 3.102 0.083) 4.574 5.055 ( -2.948 -4.067 0.664) 5.067 5.239 ( 1.042 3.726 -4.372) 5.838 5.366 ( 5.566 3.378 1.300) 6.640 5.487 ( -0.639 4.522 -0.749) 4.628 6.564 ( 1.247 -1.796 2.913) 3.642 6.825 ( -2.898 5.200 -5.004) 7.777 7.369 ( 0.444 6.328 6.203) 8.872 7.663 ( 9.100 4.033 -1.715) 10.101 8.162 ( 0.431 -1.012 -0.558) 1.233 8.497 ( -10.317 -14.857 -1.667) 18.164 ======================= Grid point 197 (97/125) ======================= q-point: ( 0.67 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.352 ( 0.707 1.180 2.363) 2.734 1.510 ( -3.181 -2.004 11.739) 12.327 1.601 ( -1.778 0.928 6.958) 7.242 1.733 ( -1.943 -0.245 -9.865) 10.058 1.838 ( 3.809 0.053 -0.826) 3.898 2.236 ( -4.921 -9.509 1.813) 10.859 2.326 ( 3.607 -10.361 -1.180) 11.034 2.520 ( -5.421 -4.168 -10.257) 12.327 2.597 ( -1.188 0.566 6.762) 6.889 2.864 ( 2.799 -1.787 -9.968) 10.507 3.012 ( -4.546 3.429 -2.910) 6.395 3.147 ( 2.969 2.689 2.002) 4.478 3.608 ( -0.763 -2.623 0.557) 2.788 3.654 ( -0.702 7.594 -3.556) 8.415 3.729 ( -3.974 7.155 1.944) 8.412 4.083 ( 6.168 0.303 3.466) 7.081 4.484 ( 5.764 -3.515 3.896) 7.795 4.646 ( -12.574 -6.672 -0.410) 14.241 4.814 ( 0.954 -2.543 -0.636) 2.789 4.957 ( -3.251 -3.590 0.405) 4.860 5.084 ( 1.335 2.265 3.486) 4.366 5.264 ( 2.980 -0.539 -4.077) 5.078 5.483 ( 3.234 4.672 0.329) 5.691 5.534 ( 0.573 4.193 2.590) 4.961 6.600 ( 2.341 -1.167 3.539) 4.401 6.768 ( -4.266 3.044 -5.333) 7.477 7.482 ( 0.487 5.651 8.491) 10.211 7.819 ( 5.785 2.484 2.614) 6.818 8.141 ( -3.136 -6.557 -3.758) 8.182 8.215 ( -3.403 -5.152 -6.160) 8.722 ======================= Grid point 198 (98/125) ======================= q-point: (-0.22 0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.307 ( -7.731 -1.488 3.087) 8.456 1.489 ( -5.198 -5.441 1.902) 7.762 1.607 ( -0.122 4.096 -0.314) 4.109 1.691 ( 1.953 1.038 -0.542) 2.277 1.904 ( 4.751 -0.848 -1.782) 5.145 2.151 ( 4.592 -9.079 2.615) 10.505 2.290 ( 4.303 -8.584 -3.344) 10.168 2.384 ( -3.027 -0.030 -4.062) 5.066 2.626 ( -1.156 0.286 7.430) 7.525 2.847 ( 3.303 -1.786 -6.596) 7.590 2.932 ( -9.308 8.633 -2.539) 12.946 3.233 ( 2.597 5.245 -3.529) 6.834 3.548 ( -2.610 -1.228 0.507) 2.929 3.649 ( -2.918 6.568 -7.076) 10.086 3.826 ( 3.726 4.127 5.494) 7.817 4.132 ( -4.450 -1.713 1.501) 4.999 4.407 ( -6.504 -5.506 0.626) 8.545 4.546 ( 3.449 -4.306 2.997) 6.278 4.830 ( 4.111 -1.769 -1.252) 4.647 4.913 ( -0.233 -0.110 1.170) 1.198 5.121 ( -0.585 -0.207 3.231) 3.290 5.274 ( 2.792 -2.874 -2.378) 4.659 5.551 ( 0.133 5.614 -1.218) 5.747 5.593 ( 0.669 0.479 3.862) 3.949 6.627 ( -0.673 -0.332 -2.185) 2.310 6.727 ( -1.113 1.185 5.126) 5.377 7.570 ( -0.971 2.897 8.028) 8.590 7.822 ( -9.046 -8.273 5.654) 13.499 8.010 ( 4.979 2.590 -9.615) 11.132 8.231 ( 5.819 1.656 -6.889) 9.168 ======================= Grid point 203 (99/125) ======================= q-point: ( 0.33 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.148 ( 0.154 2.509 15.963) 16.160 1.170 ( -4.021 2.126 14.524) 15.219 1.834 ( 0.534 0.383 -3.832) 3.887 1.855 ( 3.711 -0.252 6.413) 7.414 1.915 ( -1.029 -0.466 -7.759) 7.841 2.241 ( -1.197 -1.197 2.492) 3.013 2.541 ( 3.943 -6.842 3.471) 8.626 2.643 ( 0.021 -1.286 -0.778) 1.503 2.798 ( 2.342 4.130 2.438) 5.337 2.957 ( -1.650 4.624 3.458) 6.005 3.028 ( 1.952 -5.970 -1.380) 6.431 3.235 ( 4.117 -11.752 -1.937) 12.602 3.291 ( -5.304 -10.928 2.805) 12.467 3.654 ( 3.858 3.450 -4.937) 7.153 3.898 ( -2.280 -4.499 -1.258) 5.198 4.054 ( 6.233 0.570 0.290) 6.265 4.378 ( -3.506 4.424 -1.918) 5.961 4.664 ( -4.544 5.261 1.143) 7.045 4.907 ( 2.099 -3.103 -1.444) 4.015 5.100 ( -2.327 -1.157 1.059) 2.806 5.144 ( -0.730 4.424 1.298) 4.668 5.244 ( 1.091 2.163 -2.467) 3.457 5.309 ( 0.334 3.886 0.970) 4.019 5.424 ( 1.584 -2.178 -4.409) 5.166 6.600 ( -1.631 -1.263 2.365) 3.138 6.733 ( 2.259 4.112 1.110) 4.821 7.238 ( 1.102 2.333 0.969) 2.756 7.536 ( -7.130 6.367 -1.883) 9.743 8.170 ( 0.104 -1.265 1.327) 1.836 8.810 ( 6.426 -12.816 -0.966) 14.370 ======================= Grid point 204 (100/125) ======================= q-point: ( 0.44 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.239 ( -0.488 1.141 15.789) 15.837 1.302 ( 3.449 3.947 13.051) 14.064 1.735 ( -4.407 -2.327 -9.975) 11.151 1.841 ( -0.754 0.096 -7.447) 7.486 1.952 ( -0.682 -0.475 11.038) 11.070 2.237 ( 1.229 -2.686 -1.479) 3.303 2.544 ( 3.710 -8.256 3.323) 9.642 2.654 ( 1.307 -0.616 1.506) 2.087 2.803 ( 0.873 -8.647 -9.623) 12.967 2.951 ( -6.424 7.518 5.609) 11.369 3.030 ( -8.517 -6.213 2.228) 10.775 3.145 ( 6.459 -0.363 4.193) 7.709 3.197 ( 5.745 -13.536 -0.723) 14.723 3.726 ( 1.592 2.823 -3.462) 4.742 3.821 ( 2.055 -7.024 0.388) 7.328 4.061 ( -3.100 2.731 -1.368) 4.352 4.346 ( -6.341 4.371 0.272) 7.706 4.749 ( 7.232 5.001 0.289) 8.797 4.881 ( -0.024 -4.447 -0.785) 4.516 5.081 ( 0.007 -2.184 2.139) 3.057 5.151 ( -4.781 3.011 1.980) 5.987 5.261 ( 0.372 3.887 -1.612) 4.224 5.319 ( -2.792 3.889 -3.334) 5.834 5.439 ( 3.596 1.426 -3.035) 4.917 6.571 ( -1.522 -1.751 2.772) 3.615 6.834 ( 2.914 6.272 -2.480) 7.347 7.324 ( 3.816 4.409 2.872) 6.500 7.496 ( -3.032 7.050 -2.646) 8.118 8.160 ( -0.040 -2.133 0.736) 2.257 8.709 ( -1.182 -17.137 0.459) 17.183 ======================= Grid point 205 (101/125) ======================= q-point: ( 0.56 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.337 ( 0.095 -0.634 14.406) 14.420 1.474 ( 5.457 3.470 8.293) 10.517 1.607 ( -2.679 0.654 -6.895) 7.425 1.782 ( -1.245 -0.366 -6.219) 6.353 1.948 ( -6.361 -1.910 9.721) 11.773 2.185 ( 2.171 -9.633 -6.696) 11.931 2.526 ( -4.250 -9.150 3.590) 10.708 2.607 ( 0.284 -10.321 -4.519) 11.270 2.669 ( -4.181 0.018 0.849) 4.267 2.865 ( -2.734 -0.907 -9.093) 9.538 2.948 ( -1.535 3.135 4.450) 5.655 3.158 ( 1.210 -6.436 4.007) 7.677 3.381 ( 13.201 1.215 5.034) 14.180 3.714 ( -2.297 6.619 -5.474) 8.891 3.843 ( 5.087 -6.797 3.818) 9.309 4.016 ( -5.917 4.746 -3.708) 8.444 4.315 ( -0.902 1.836 3.279) 3.864 4.818 ( -0.854 -7.115 0.460) 7.181 4.900 ( 5.167 0.842 1.231) 5.377 5.050 ( -2.595 -2.702 -0.199) 3.751 5.073 ( -6.041 0.594 0.763) 6.118 5.278 ( -3.326 4.016 -4.376) 6.807 5.335 ( 4.053 5.255 0.327) 6.645 5.510 ( 2.372 5.196 -1.034) 5.805 6.558 ( -0.263 -1.431 2.881) 3.228 6.872 ( -1.101 4.862 -7.186) 8.746 7.454 ( 2.695 5.055 7.577) 9.498 7.558 ( 4.949 7.376 -4.094) 9.781 8.143 ( 0.030 -1.788 0.155) 1.795 8.484 ( -6.712 -17.966 0.719) 19.192 ======================= Grid point 206 (102/125) ======================= q-point: ( 0.67 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.386 ( -0.642 -0.576 7.211) 7.262 1.584 ( 1.834 -1.201 0.545) 2.259 1.630 ( 2.342 5.414 2.845) 6.549 1.726 ( -2.683 0.281 -0.899) 2.843 1.851 ( -6.416 -3.869 5.163) 9.099 2.056 ( 1.949 -13.863 -11.104) 17.869 2.306 ( -6.395 -11.803 3.007) 13.757 2.505 ( -3.614 -4.332 -4.285) 7.084 2.671 ( -0.966 1.229 6.983) 7.156 2.783 ( -0.238 1.916 -12.072) 12.226 3.026 ( 3.074 3.866 2.577) 5.571 3.170 ( 1.305 -0.007 3.390) 3.633 3.563 ( 4.651 -1.222 2.481) 5.411 3.729 ( -1.088 9.456 -5.097) 10.797 3.900 ( -2.403 4.308 1.352) 5.115 3.946 ( 3.959 -3.652 -0.019) 5.387 4.368 ( 4.568 -3.656 3.150) 6.645 4.707 ( -5.081 -9.253 0.342) 10.562 4.878 ( -6.481 2.173 -0.846) 6.888 4.968 ( -2.718 -3.731 0.279) 4.625 5.073 ( 2.754 -0.235 1.393) 3.095 5.246 ( -1.663 2.834 -2.899) 4.382 5.466 ( 4.825 5.207 1.682) 7.296 5.579 ( 0.690 4.732 -0.109) 4.783 6.576 ( 1.640 -0.898 2.905) 3.455 6.820 ( -3.297 2.580 -6.928) 8.095 7.576 ( 1.459 2.647 8.570) 9.088 7.714 ( 8.314 8.769 -5.150) 13.135 8.119 ( -2.443 -5.224 -0.504) 5.789 8.215 ( -6.634 -11.164 0.202) 12.988 ======================= Grid point 207 (103/125) ======================= q-point: (-0.22 0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( -1.318 1.596 4.692) 5.128 1.538 ( -6.383 -2.619 -0.297) 6.906 1.620 ( -2.613 -2.334 -6.310) 7.218 1.717 ( -1.430 1.046 3.503) 3.926 1.829 ( 2.978 -1.050 3.722) 4.881 1.924 ( 5.519 -10.318 -5.381) 12.880 2.202 ( 0.516 -6.474 1.688) 6.711 2.398 ( -2.727 -1.877 -1.884) 3.809 2.687 ( -0.934 2.086 -1.992) 3.032 2.774 ( 1.955 1.040 0.129) 2.218 3.102 ( -0.749 6.003 -1.530) 6.240 3.225 ( 0.031 4.682 2.504) 5.309 3.564 ( -1.552 -0.992 -0.507) 1.910 3.755 ( -3.388 8.487 -5.838) 10.844 3.880 ( -2.426 7.470 0.927) 7.909 4.064 ( 9.249 -6.982 3.317) 12.054 4.401 ( 5.601 -9.601 0.669) 11.136 4.499 ( -10.060 -6.534 -0.517) 12.007 4.825 ( -2.746 2.241 1.182) 3.736 4.919 ( -0.400 -1.760 1.123) 2.126 5.102 ( 1.665 -2.102 -0.632) 2.755 5.248 ( -0.146 2.598 0.075) 2.603 5.576 ( 2.244 3.703 0.128) 4.331 5.614 ( -0.132 1.707 1.454) 2.246 6.610 ( 1.086 -0.537 -0.236) 1.234 6.774 ( -0.757 1.057 1.158) 1.741 7.637 ( 0.437 -1.886 4.757) 5.136 7.857 ( -2.903 -6.141 -7.102) 9.828 7.931 ( 1.557 4.640 1.788) 5.210 8.174 ( 0.551 1.072 -0.944) 1.531 ======================= Grid point 212 (104/125) ======================= q-point: ( 0.33 0.56 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.265 ( -2.177 1.246 11.246) 11.522 1.346 ( -5.345 3.154 11.120) 12.734 1.770 ( 10.545 -1.145 5.493) 11.945 1.822 ( -1.389 1.257 -5.914) 6.203 1.863 ( 1.614 -0.021 -6.584) 6.779 2.223 ( 1.343 -7.534 4.486) 8.871 2.455 ( -0.790 -9.530 0.981) 9.613 2.573 ( 3.429 -4.324 -6.311) 8.383 2.724 ( 4.394 -0.970 -0.333) 4.512 2.843 ( 3.660 -7.033 -4.933) 9.338 3.107 ( -2.724 4.253 -1.340) 5.225 3.183 ( 0.249 -0.275 1.122) 1.182 3.378 ( -9.469 0.488 9.236) 13.236 3.617 ( 1.045 2.676 -4.201) 5.089 3.915 ( -0.582 -1.180 -0.320) 1.354 3.923 ( 7.343 1.310 0.493) 7.475 4.431 ( -2.170 0.407 -2.314) 3.198 4.787 ( 5.725 -5.108 1.637) 7.845 4.823 ( -6.700 -0.547 4.851) 8.290 5.039 ( 2.582 -4.093 -0.393) 4.856 5.119 ( 6.839 1.771 -4.819) 8.552 5.307 ( -4.644 5.257 0.045) 7.015 5.381 ( -0.529 1.028 -3.351) 3.545 5.421 ( -3.335 6.336 3.118) 7.809 6.629 ( -1.462 -1.037 2.507) 3.082 6.716 ( 2.733 2.300 -2.316) 4.257 7.302 ( -2.171 3.688 5.881) 7.273 7.698 ( -7.479 4.886 -0.353) 8.941 8.161 ( -0.431 -1.137 -0.139) 1.224 8.542 ( 10.563 -12.154 -4.090) 16.614 ======================= Grid point 213 (105/125) ======================= q-point: ( 0.44 0.56 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.325 ( 0.126 -1.182 13.040) 13.094 1.383 ( -1.324 3.015 8.700) 9.302 1.741 ( -3.552 2.014 -9.309) 10.165 1.819 ( -1.291 0.452 -6.331) 6.477 1.974 ( 7.229 -0.671 11.558) 13.649 2.159 ( 0.564 -8.992 -5.848) 10.741 2.407 ( 4.524 -9.444 4.488) 11.393 2.547 ( 3.192 -7.367 -2.544) 8.422 2.720 ( 1.311 -4.978 -0.766) 5.204 2.878 ( 8.161 -3.873 -6.259) 10.990 3.050 ( -4.486 1.847 -5.546) 7.368 3.185 ( -2.642 -3.874 3.224) 5.691 3.291 ( -10.288 5.346 14.373) 18.466 3.651 ( 3.455 -0.821 -1.013) 3.693 3.800 ( -3.702 -2.206 -1.983) 4.744 4.088 ( 3.550 4.126 -1.571) 5.665 4.433 ( 0.288 3.583 -0.612) 3.646 4.748 ( -2.801 -1.410 2.161) 3.808 4.814 ( 2.376 -4.880 1.904) 5.752 5.039 ( 1.871 -3.887 0.636) 4.361 5.204 ( 5.754 1.013 -4.196) 7.193 5.267 ( -3.123 1.260 -2.612) 4.262 5.366 ( -2.383 4.358 -2.194) 5.430 5.466 ( -1.789 8.071 1.658) 8.432 6.600 ( -1.611 -1.637 2.648) 3.506 6.796 ( 4.225 4.616 -5.146) 8.102 7.382 ( 0.102 7.210 8.848) 11.414 7.613 ( -6.343 5.060 -3.446) 8.815 8.144 ( -0.018 -1.957 0.345) 1.987 8.516 ( 5.045 -17.020 -1.764) 17.839 ======================= Grid point 214 (106/125) ======================= q-point: ( 0.56 0.56 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.381 ( 1.574 -4.751 8.892) 10.204 1.452 ( 1.389 0.867 7.267) 7.450 1.674 ( -3.343 6.264 -5.070) 8.725 1.772 ( -0.863 0.597 -4.194) 4.323 1.996 ( 0.082 -11.956 -8.039) 14.407 2.104 ( -2.867 -0.532 10.409) 10.810 2.462 ( 6.693 -4.083 1.968) 8.084 2.488 ( -0.800 -10.094 -0.240) 10.128 2.703 ( 0.403 -0.653 -0.471) 0.900 2.857 ( -3.479 -3.258 -8.831) 10.035 2.986 ( 5.195 -6.927 1.654) 8.816 3.099 ( -5.524 1.863 1.834) 6.111 3.351 ( 0.534 3.927 11.538) 12.200 3.688 ( 5.432 -6.373 1.333) 8.479 3.761 ( -0.562 4.931 -5.136) 7.142 4.111 ( -2.882 4.683 -2.783) 6.163 4.425 ( -5.595 1.750 3.132) 6.646 4.739 ( 2.657 -6.258 -0.618) 6.826 4.838 ( 3.938 -1.028 3.371) 5.284 5.020 ( 0.315 -4.778 0.156) 4.791 5.186 ( -5.097 2.261 -6.224) 8.356 5.297 ( 4.614 2.755 -0.361) 5.386 5.350 ( -2.529 3.578 -0.601) 4.422 5.530 ( 0.625 7.407 -1.262) 7.540 6.580 ( -1.491 -1.298 3.395) 3.929 6.845 ( 2.480 3.718 -9.986) 10.940 7.489 ( -0.956 5.715 2.731) 6.406 7.613 ( 0.800 7.690 4.564) 8.978 8.133 ( 0.025 -1.159 1.135) 1.622 8.375 ( -0.692 -18.600 -1.088) 18.645 ======================= Grid point 215 (107/125) ======================= q-point: ( 0.67 0.56 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.417 ( 2.088 -2.198 6.549) 7.216 1.514 ( 2.362 -2.536 4.429) 5.624 1.656 ( -1.295 1.987 -5.333) 5.836 1.775 ( 1.506 0.465 -2.908) 3.307 1.834 ( -1.946 -6.270 -5.530) 8.584 2.044 ( -9.819 -1.640 7.972) 12.753 2.321 ( -6.992 -9.963 0.989) 12.212 2.501 ( -0.697 -2.838 0.252) 2.933 2.707 ( 0.429 -0.146 -0.298) 0.542 2.742 ( -1.126 1.080 -7.268) 7.433 3.068 ( -1.444 1.688 4.513) 5.030 3.097 ( 9.419 -1.157 3.277) 10.040 3.494 ( 6.058 0.983 7.289) 9.529 3.721 ( 5.942 -7.451 1.138) 9.598 3.790 ( 1.256 6.841 -6.252) 9.352 4.070 ( -5.164 5.336 -3.725) 8.308 4.354 ( -4.469 -3.563 3.535) 6.721 4.679 ( -1.447 -7.163 -1.186) 7.404 4.912 ( 1.779 -1.733 2.754) 3.709 4.988 ( 0.787 -2.681 0.503) 2.839 5.082 ( -5.528 3.555 -6.259) 9.076 5.302 ( -3.181 1.635 1.155) 3.758 5.442 ( 5.415 4.870 0.872) 7.335 5.594 ( 1.455 4.529 -2.311) 5.289 6.574 ( -0.268 -0.918 3.224) 3.363 6.821 ( -0.519 1.656 -9.889) 10.040 7.529 ( 3.134 1.756 -3.890) 5.295 7.771 ( 1.452 9.833 9.677) 13.872 8.115 ( -3.457 -7.138 0.672) 7.959 8.186 ( -1.092 -8.668 0.044) 8.737 ======================= Grid point 216 (108/125) ======================= q-point: (-0.22 -0.44 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.460 ( -1.820 -5.103 9.273) 10.739 1.559 ( 2.279 5.590 -8.589) 10.498 1.563 ( 1.261 -9.779 -3.969) 10.629 1.712 ( 0.060 -2.272 -2.942) 3.718 1.810 ( -4.130 -0.730 1.345) 4.405 1.942 ( -5.869 4.200 6.920) 9.999 2.172 ( -3.013 -5.105 0.874) 5.992 2.423 ( -3.678 -2.094 -0.793) 4.306 2.658 ( -0.669 0.877 -9.846) 9.907 2.787 ( 2.536 1.574 5.832) 6.551 3.102 ( 1.627 -0.114 1.722) 2.372 3.287 ( 5.363 7.700 5.643) 10.950 3.579 ( -0.283 -0.363 2.406) 2.450 3.782 ( 6.963 -2.858 -1.959) 7.777 3.844 ( 5.666 -0.528 -0.465) 5.709 4.024 ( -4.801 8.254 -3.776) 10.269 4.261 ( -0.824 -10.807 1.603) 10.956 4.554 ( -5.163 -5.352 -3.269) 8.123 4.901 ( -0.493 -1.606 0.018) 1.680 4.943 ( -6.127 1.690 0.538) 6.378 5.059 ( 1.705 0.386 -1.460) 2.277 5.294 ( -1.339 2.810 2.496) 3.990 5.560 ( 3.504 2.788 0.553) 4.512 5.624 ( 0.867 0.997 -1.503) 2.001 6.591 ( 0.816 -0.593 1.316) 1.658 6.774 ( 0.381 -0.073 -3.866) 3.885 7.551 ( 3.146 -2.689 -6.997) 8.130 7.886 ( -5.552 -9.714 10.072) 15.055 7.959 ( 1.112 6.834 -2.639) 7.410 8.198 ( -0.029 3.879 1.631) 4.208 ======================= Grid point 221 (109/125) ======================= q-point: ( 0.33 0.67 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( -3.118 3.208 6.928) 8.247 1.522 ( -5.923 2.385 7.732) 10.028 1.585 ( 12.327 -4.214 6.051) 14.364 1.733 ( 5.983 -2.147 -8.709) 10.782 1.872 ( -3.581 2.339 -3.633) 5.612 2.152 ( -0.655 -8.886 0.415) 8.919 2.312 ( 2.344 -12.805 -2.814) 13.318 2.494 ( 0.537 -3.312 0.494) 3.391 2.662 ( 0.848 -3.929 1.878) 4.436 2.770 ( -0.220 2.046 -6.108) 6.445 3.121 ( 1.595 1.062 -3.318) 3.832 3.201 ( -0.325 8.309 -6.173) 10.356 3.602 ( 0.454 3.402 -3.600) 4.974 3.622 ( -7.986 3.361 9.407) 12.789 3.752 ( 12.197 3.611 -0.359) 12.726 4.008 ( -7.311 -2.160 2.737) 8.100 4.410 ( 0.741 -6.257 -2.578) 6.807 4.619 ( 8.028 -6.618 5.478) 11.758 4.935 ( -0.907 -2.507 2.065) 3.372 4.986 ( -2.114 -0.246 1.932) 2.875 5.025 ( 3.127 2.040 -4.368) 5.746 5.350 ( -3.248 -2.171 -3.038) 4.949 5.454 ( -1.553 8.004 -0.499) 8.168 5.534 ( -1.808 4.080 3.969) 5.973 6.637 ( -0.677 -2.855 -2.190) 3.661 6.693 ( 2.123 3.107 2.928) 4.768 7.409 ( -1.717 2.665 7.425) 8.073 7.851 ( -5.207 3.361 3.677) 7.206 8.175 ( -3.065 -0.274 -3.525) 4.679 8.228 ( 10.477 -8.937 -7.951) 15.902 ======================= Grid point 222 (110/125) ======================= q-point: ( 0.44 0.67 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.406 ( -2.883 1.066 8.180) 8.739 1.480 ( -3.249 0.261 4.814) 5.814 1.733 ( 2.964 0.962 -8.300) 8.866 1.806 ( -1.021 -1.819 -3.865) 4.392 1.840 ( 12.703 -0.276 7.273) 14.640 2.000 ( -0.771 -12.685 -7.027) 14.522 2.290 ( 4.728 -8.031 4.280) 10.255 2.463 ( 0.446 -5.334 1.465) 5.550 2.626 ( 1.028 -4.454 2.457) 5.190 2.798 ( 1.085 3.608 -5.728) 6.856 3.099 ( -2.814 1.607 -4.902) 5.876 3.206 ( -1.850 2.315 -1.384) 3.271 3.560 ( -7.246 1.336 6.773) 10.008 3.632 ( -2.068 3.006 2.159) 4.240 3.870 ( -7.915 -1.524 1.164) 8.144 3.997 ( 11.748 5.836 -2.078) 13.281 4.411 ( 4.259 0.225 -1.699) 4.591 4.670 ( 4.379 -10.169 3.932) 11.749 4.858 ( -5.676 -1.093 1.034) 5.872 4.976 ( 1.905 -2.918 -0.540) 3.527 5.091 ( 5.207 0.714 -1.917) 5.595 5.272 ( -2.195 -0.779 -3.875) 4.521 5.477 ( -3.382 6.337 0.405) 7.194 5.570 ( -1.781 5.278 0.897) 5.642 6.609 ( 0.088 -1.165 0.267) 1.198 6.761 ( 1.623 3.057 -1.297) 3.696 7.507 ( 1.697 6.645 10.890) 12.870 7.755 ( -9.643 4.710 -4.341) 11.576 8.127 ( 0.806 -3.375 -1.069) 3.631 8.245 ( 7.275 -12.520 -3.444) 14.884 ======================= Grid point 223 (111/125) ======================= q-point: ( 0.56 0.67 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.378 ( -2.230 -1.509 1.335) 3.006 1.506 ( -0.532 -2.039 11.854) 12.040 1.722 ( -2.066 1.434 -6.069) 6.569 1.729 ( 1.591 -3.050 -10.158) 10.725 1.862 ( -0.181 -4.408 -3.541) 5.657 2.115 ( 12.440 -1.029 10.361) 16.222 2.330 ( 5.040 -5.352 2.917) 7.909 2.428 ( -0.157 -5.321 0.856) 5.392 2.649 ( 2.422 -1.283 2.674) 3.829 2.793 ( 1.179 1.020 -5.499) 5.716 2.992 ( -7.705 -2.490 -1.745) 8.283 3.175 ( -2.403 0.819 -0.460) 2.580 3.517 ( -6.837 2.248 10.051) 12.362 3.606 ( -0.812 -3.394 1.219) 3.696 3.793 ( -2.271 4.348 -4.019) 6.341 4.145 ( 2.331 3.914 -2.440) 5.168 4.496 ( 2.111 1.476 2.560) 3.632 4.626 ( 2.104 -10.218 0.407) 10.441 4.806 ( 0.232 -0.080 0.174) 0.301 4.967 ( 1.067 -3.728 -0.662) 3.934 5.172 ( 3.691 0.289 -4.421) 5.766 5.233 ( 2.038 1.589 -1.492) 2.984 5.466 ( -5.203 4.534 1.617) 7.088 5.586 ( -1.033 4.855 -2.464) 5.541 6.609 ( -0.560 -1.016 2.931) 3.152 6.782 ( 1.293 2.714 -7.457) 8.040 7.620 ( -7.603 3.989 -5.975) 10.460 7.696 ( 2.945 8.914 13.704) 16.611 8.118 ( 3.137 -5.609 -0.152) 6.428 8.181 ( 1.326 -11.409 -1.892) 11.640 ======================= Grid point 224 (112/125) ======================= q-point: (-0.33 -0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.364 ( 2.568 -2.870 0.465) 3.879 1.527 ( -1.416 -7.603 12.787) 14.944 1.622 ( -0.211 -3.558 -10.302) 10.901 1.684 ( -0.432 2.436 -8.457) 8.812 1.879 ( 0.479 5.108 2.171) 5.571 2.209 ( -4.864 -1.716 4.821) 7.060 2.349 ( -4.668 -5.146 -0.023) 6.948 2.442 ( 7.766 -1.761 3.075) 8.537 2.672 ( 1.650 -0.391 -3.008) 3.453 2.768 ( -4.648 0.251 0.829) 4.728 2.935 ( 8.321 -3.161 4.327) 9.897 3.139 ( -3.466 0.938 1.589) 3.927 3.512 ( -1.263 1.494 7.649) 7.895 3.600 ( 2.607 -4.161 1.128) 5.038 3.799 ( 0.305 6.545 -7.062) 9.634 4.137 ( -2.775 0.049 -2.198) 3.541 4.434 ( -6.053 -6.290 3.472) 9.394 4.613 ( 1.517 -2.332 -4.403) 5.209 4.871 ( 4.780 0.420 3.759) 6.096 4.940 ( 0.765 -2.674 -0.949) 2.939 5.132 ( -2.290 1.240 -6.542) 7.041 5.347 ( 5.165 1.507 1.352) 5.548 5.433 ( -2.906 4.179 1.678) 5.360 5.598 ( 0.104 3.114 -3.924) 5.011 6.602 ( -1.433 -1.407 4.138) 4.600 6.764 ( 0.787 1.345 -10.116) 10.235 7.528 ( -3.436 2.730 -5.846) 7.310 7.896 ( 1.761 8.329 11.621) 14.406 8.023 ( 0.485 -16.488 -2.911) 16.750 8.172 ( 0.757 3.225 3.628) 4.913 ======================= Grid point 225 (113/125) ======================= q-point: (-0.22 -0.33 0.22) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.366 ( 3.731 -11.821 -3.209) 12.805 1.499 ( 0.415 -9.100 12.491) 15.459 1.555 ( -0.937 5.516 -9.860) 11.337 1.676 ( 0.445 5.265 -5.335) 7.509 1.928 ( -4.474 3.626 2.515) 6.285 2.109 ( -6.757 1.456 3.902) 7.937 2.204 ( -5.678 -3.778 -1.556) 6.995 2.452 ( -2.152 -2.203 -0.620) 3.142 2.652 ( -2.280 -0.712 -3.531) 4.263 2.789 ( 1.532 3.878 3.681) 5.562 3.069 ( 3.633 -2.370 3.247) 5.419 3.229 ( 12.571 2.646 8.126) 15.201 3.585 ( 5.239 -3.444 3.367) 7.117 3.603 ( 0.199 -1.721 2.778) 3.274 3.829 ( 1.247 6.390 -7.034) 9.585 4.060 ( -1.487 -5.339 -1.691) 5.794 4.303 ( -7.397 -0.775 0.730) 7.473 4.543 ( -2.718 -2.615 -6.817) 7.791 4.891 ( -0.853 -2.169 0.489) 2.381 4.995 ( 2.903 0.296 3.091) 4.251 5.068 ( -3.023 2.435 -4.767) 6.148 5.369 ( -2.242 2.265 3.481) 4.720 5.525 ( 4.858 2.960 1.186) 5.811 5.590 ( 0.664 -0.534 -4.477) 4.557 6.595 ( -0.706 -1.269 3.235) 3.546 6.721 ( 0.915 -0.783 -7.339) 7.437 7.476 ( -0.779 -0.114 -6.435) 6.483 7.861 ( -1.509 -12.174 -1.854) 12.406 8.026 ( 0.262 3.827 7.826) 8.716 8.267 ( 0.592 8.671 4.424) 9.752 ======================= Grid point 275 (114/125) ======================= q-point: ( 0.33 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.105 ( -0.000 0.000 16.268) 16.268 1.105 ( -0.000 0.000 16.268) 16.268 1.892 ( 0.000 -0.000 -7.416) 7.416 1.892 ( 0.000 -0.000 -7.416) 7.416 1.903 ( -0.000 0.000 17.870) 17.870 2.200 ( -0.000 0.000 4.466) 4.466 2.570 ( -0.000 0.000 4.166) 4.166 2.570 ( -0.000 0.000 4.166) 4.166 2.951 ( -0.000 0.000 3.674) 3.674 2.959 ( 0.000 -0.000 -0.868) 0.868 2.959 ( 0.000 -0.000 -0.868) 0.868 3.561 ( -0.000 0.000 0.435) 0.435 3.561 ( -0.000 0.000 0.435) 0.435 3.585 ( 0.000 -0.000 -9.628) 9.628 3.959 ( -0.000 0.000 0.130) 0.130 4.152 ( 0.000 -0.000 -0.648) 0.648 4.213 ( 0.000 -0.000 -3.035) 3.035 4.620 ( 0.000 -0.000 -2.058) 2.058 4.620 ( 0.000 0.000 -2.058) 2.058 5.112 ( -0.000 0.000 1.828) 1.828 5.112 ( -0.000 0.000 1.828) 1.828 5.287 ( 0.000 -0.000 -2.822) 2.822 5.287 ( 0.000 -0.000 -2.822) 2.822 5.502 ( 0.000 -0.000 -4.314) 4.314 6.644 ( -0.000 0.000 3.536) 3.536 6.644 ( -0.000 0.000 3.536) 3.536 7.281 ( 0.000 -0.000 -2.263) 2.263 7.281 ( 0.000 -0.000 -2.263) 2.263 8.190 ( -0.000 0.000 3.463) 3.463 9.080 ( 0.000 -0.000 -0.985) 0.985 ======================= Grid point 276 (115/125) ======================= q-point: ( 0.44 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.199 ( 1.355 0.118 15.467) 15.527 1.240 ( 2.132 3.004 13.100) 13.609 1.798 ( -2.508 -2.972 -7.939) 8.840 1.852 ( 0.393 -0.705 -6.900) 6.947 1.955 ( -2.542 -1.338 9.640) 10.059 2.276 ( 2.024 2.723 5.835) 6.750 2.561 ( -0.947 -2.229 4.704) 5.291 2.679 ( 2.746 4.366 -1.437) 5.354 2.830 ( -6.970 -5.264 3.480) 9.402 2.914 ( -0.404 -1.678 0.994) 1.992 3.073 ( 2.883 4.182 2.017) 5.465 3.377 ( -8.022 -14.067 -0.462) 16.201 3.512 ( -4.057 5.056 -0.306) 6.490 3.565 ( -4.003 2.424 -9.263) 10.378 3.948 ( -1.399 -0.044 -0.635) 1.537 4.054 ( -5.719 -7.647 0.182) 9.551 4.266 ( 7.946 0.620 -0.833) 8.014 4.630 ( 1.901 8.369 -0.092) 8.582 4.793 ( 11.525 3.211 -4.148) 12.663 5.107 ( -1.318 0.901 4.184) 4.478 5.152 ( 2.039 -2.250 1.001) 3.197 5.238 ( -3.639 1.183 -2.520) 4.582 5.259 ( 0.446 -3.151 -1.317) 3.444 5.449 ( -2.467 -0.139 -3.754) 4.494 6.625 ( -0.445 -2.161 3.641) 4.258 6.709 ( 0.708 2.906 0.779) 3.091 7.236 ( -0.813 1.799 0.669) 2.085 7.395 ( 9.145 3.362 -3.520) 10.360 8.198 ( -0.935 -0.587 2.110) 2.382 8.975 ( -8.855 -5.515 -0.466) 10.443 ======================= Grid point 277 (116/125) ======================= q-point: ( 0.56 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.313 ( 0.777 0.499 12.156) 12.191 1.381 ( 3.135 4.376 9.922) 11.288 1.707 ( 1.573 -3.108 -8.158) 8.871 1.803 ( -0.524 -1.793 -6.130) 6.408 1.922 ( -6.604 -3.415 10.319) 12.718 2.350 ( 0.552 3.725 0.112) 3.768 2.534 ( -4.065 -3.014 4.785) 6.964 2.626 ( -5.817 1.333 -7.245) 9.386 2.699 ( -3.077 -5.522 -0.802) 6.372 2.925 ( -1.632 -1.446 -0.748) 2.305 3.138 ( -4.871 -4.762 1.561) 6.988 3.171 ( -0.304 -3.057 1.728) 3.525 3.436 ( -1.830 4.184 -2.734) 5.322 3.566 ( 0.933 4.875 -1.629) 5.224 3.861 ( -3.492 -10.051 -0.971) 10.685 3.974 ( -0.567 2.672 1.692) 3.213 4.390 ( 5.892 2.251 -0.897) 6.371 4.753 ( 3.641 4.271 -0.241) 5.617 4.924 ( 3.224 4.047 -0.606) 5.209 5.068 ( -5.659 -7.552 2.115) 9.671 5.116 ( -4.505 -1.820 -0.258) 4.866 5.197 ( 4.609 0.546 0.541) 4.673 5.318 ( 5.776 1.444 -0.725) 5.998 5.411 ( -0.907 2.714 -1.326) 3.154 6.633 ( 1.290 -2.814 4.343) 5.333 6.717 ( -2.182 3.339 -3.279) 5.163 7.297 ( 2.411 4.156 4.964) 6.908 7.568 ( 10.750 4.250 -4.376) 12.360 8.179 ( -1.208 -0.765 0.127) 1.435 8.717 ( -14.161 -9.077 -0.740) 16.837 ======================= Grid point 278 (117/125) ======================= q-point: ( 0.67 0.33 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.365 ( 0.395 -0.819 4.619) 4.707 1.542 ( 4.045 4.990 8.440) 10.607 1.674 ( 0.620 -3.148 -5.407) 6.287 1.714 ( -5.595 -4.056 0.049) 6.910 1.845 ( -3.056 -1.022 3.729) 4.928 2.313 ( -7.288 2.378 -3.777) 8.546 2.473 ( -3.579 -1.652 -2.564) 4.702 2.484 ( -2.718 -3.955 -2.467) 5.396 2.660 ( 0.622 -3.141 3.978) 5.107 2.822 ( -5.710 1.575 -4.707) 7.565 3.046 ( -1.218 -8.876 -4.884) 10.204 3.121 ( -0.695 2.213 -0.050) 2.320 3.513 ( 3.116 3.144 -5.557) 7.105 3.640 ( 2.829 4.937 6.645) 8.748 3.712 ( -3.488 -8.083 -0.710) 8.832 4.051 ( 2.849 4.965 3.273) 6.594 4.474 ( 1.240 4.724 -1.645) 5.153 4.732 ( -6.607 -4.338 0.121) 7.905 4.915 ( -0.288 -7.671 -3.761) 8.548 5.003 ( -3.111 0.305 3.209) 4.480 5.049 ( -0.508 3.276 4.800) 5.834 5.297 ( 7.375 -3.038 -0.222) 7.979 5.378 ( 0.550 4.889 -2.898) 5.710 5.489 ( 4.930 2.816 3.351) 6.593 6.648 ( -0.073 -1.369 -1.516) 2.044 6.698 ( -0.537 1.728 3.288) 3.754 7.420 ( 2.815 4.600 6.517) 8.459 7.748 ( 10.366 4.222 -5.086) 12.294 8.159 ( 0.125 -0.055 -1.493) 1.499 8.373 ( -16.296 -10.309 -2.058) 19.393 ======================= Grid point 285 (118/125) ======================= q-point: ( 0.44 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.289 ( -0.206 1.903 13.093) 13.232 1.315 ( 1.132 3.051 11.671) 12.116 1.752 ( -1.645 -4.929 -8.635) 10.078 1.799 ( -0.235 -0.181 -6.653) 6.660 2.018 ( 0.239 1.412 6.183) 6.347 2.288 ( 0.446 -3.559 6.916) 7.790 2.625 ( -1.700 -0.004 0.833) 1.893 2.662 ( 3.733 3.333 0.851) 5.076 2.837 ( -1.581 -6.291 0.136) 6.488 2.945 ( -1.331 -1.113 -0.320) 1.764 3.073 ( 2.446 3.862 7.067) 8.417 3.330 ( -7.552 -13.451 0.394) 15.431 3.439 ( 6.188 -12.118 -4.009) 14.185 3.603 ( 1.922 5.529 -5.809) 8.247 3.931 ( 1.797 -3.521 0.095) 3.954 4.076 ( -2.672 -5.511 -1.046) 6.214 4.244 ( -3.608 6.255 -0.271) 7.226 4.643 ( 6.503 6.162 1.227) 9.042 4.764 ( -3.666 11.365 -4.556) 12.781 5.117 ( 0.221 -1.396 3.492) 3.768 5.182 ( -1.580 2.317 3.170) 4.233 5.207 ( 1.085 -2.492 -1.684) 3.198 5.267 ( -1.099 0.857 -3.698) 3.952 5.429 ( 0.935 -2.291 -3.309) 4.132 6.633 ( -1.039 -2.669 3.473) 4.502 6.734 ( 1.428 3.628 -0.470) 3.927 7.263 ( 2.774 3.077 1.419) 4.379 7.347 ( -2.588 6.490 -3.391) 7.766 8.207 ( -0.039 -1.862 1.660) 2.495 8.971 ( -0.231 -10.457 -0.221) 10.462 ======================= Grid point 286 (119/125) ======================= q-point: ( 0.56 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.395 ( 0.431 2.505 11.555) 11.831 1.435 ( 2.061 5.062 7.337) 9.149 1.611 ( -1.163 -5.622 -8.445) 10.212 1.762 ( -0.076 -0.639 -4.310) 4.358 2.051 ( -3.799 -0.382 9.839) 10.553 2.279 ( 2.171 -5.662 -3.048) 6.787 2.627 ( 0.196 0.045 0.110) 0.229 2.660 ( -3.066 0.726 -5.547) 6.379 2.708 ( -6.445 -6.883 -0.260) 9.433 2.942 ( 2.081 -0.497 2.083) 2.986 3.037 ( -8.663 -16.845 2.114) 19.060 3.234 ( 1.321 3.591 5.858) 6.997 3.454 ( 7.910 -7.665 0.143) 11.015 3.552 ( -3.793 6.575 -8.493) 11.391 3.899 ( -5.581 0.105 -0.748) 5.632 4.003 ( -0.538 -2.987 1.411) 3.347 4.292 ( 4.958 1.925 2.304) 5.796 4.794 ( -1.243 7.773 -4.395) 9.015 4.842 ( 8.002 5.435 0.449) 9.683 5.102 ( -1.666 -4.322 1.697) 4.933 5.159 ( -4.086 -4.171 3.180) 6.649 5.197 ( -1.491 1.531 -0.202) 2.146 5.260 ( 3.041 3.091 -1.175) 4.492 5.422 ( 1.287 2.652 -2.723) 4.013 6.620 ( -0.072 -2.801 3.859) 4.768 6.758 ( -0.903 3.589 -4.180) 5.583 7.362 ( 0.410 8.098 4.475) 9.261 7.420 ( 8.127 4.541 -4.553) 10.363 8.184 ( -0.956 -2.246 0.504) 2.493 8.790 ( -7.989 -13.953 0.403) 16.084 ======================= Grid point 287 (120/125) ======================= q-point: ( 0.67 0.44 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( -3.687 -0.354 3.108) 4.836 1.560 ( 3.008 -0.157 -7.576) 8.153 1.580 ( 4.364 4.809 6.321) 9.063 1.739 ( -0.826 -0.584 1.578) 1.874 1.982 ( -9.477 -4.941 11.095) 15.406 2.220 ( 4.212 -8.734 -12.345) 15.698 2.491 ( -7.352 -5.717 -5.519) 10.826 2.548 ( -5.536 -4.201 -0.828) 6.999 2.677 ( -0.726 0.855 5.012) 5.136 2.807 ( -2.362 -10.281 -1.005) 10.596 2.989 ( 1.465 0.856 1.249) 2.107 3.207 ( -4.884 -1.073 1.072) 5.115 3.507 ( 0.015 9.797 -8.481) 12.958 3.610 ( 5.948 -2.323 2.914) 7.019 3.785 ( -8.003 3.404 -0.550) 8.714 4.035 ( 4.846 -0.557 3.586) 6.055 4.415 ( 6.857 -0.279 1.535) 7.032 4.797 ( -3.421 4.338 -2.955) 6.265 4.864 ( -4.331 -6.971 -3.335) 8.858 5.043 ( -2.145 -3.953 0.510) 4.526 5.113 ( 1.180 -0.578 6.532) 6.663 5.203 ( 0.700 0.309 1.090) 1.332 5.366 ( 4.775 5.315 -0.763) 7.186 5.484 ( 2.516 5.420 -0.232) 5.980 6.625 ( 0.810 -2.163 2.193) 3.185 6.740 ( -1.205 2.486 -2.056) 3.444 7.488 ( 1.673 9.534 4.444) 10.651 7.575 ( 9.740 3.299 -5.762) 11.788 8.152 ( -0.790 -1.358 -0.537) 1.661 8.492 ( -12.722 -14.750 0.812) 19.495 ======================= Grid point 294 (121/125) ======================= q-point: ( 0.44 0.56 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.387 ( -1.198 1.870 9.378) 9.637 1.397 ( 0.008 1.876 10.494) 10.660 1.670 ( -0.475 -1.507 -10.917) 11.031 1.775 ( -0.711 0.364 -5.370) 5.429 2.055 ( 3.601 1.084 9.840) 10.534 2.268 ( -0.594 -6.975 -1.081) 7.083 2.568 ( 2.039 -5.773 -1.302) 6.260 2.627 ( 4.812 -0.575 2.353) 5.387 2.749 ( 1.555 -4.288 -3.494) 5.746 2.963 ( 3.565 1.664 -1.243) 4.126 3.084 ( 2.285 -12.383 -0.111) 12.592 3.253 ( 0.137 -0.725 3.678) 3.752 3.373 ( -7.061 -7.835 6.897) 12.602 3.544 ( 6.042 8.477 -6.430) 12.236 3.887 ( -2.994 -5.271 0.156) 6.063 4.035 ( 4.586 -0.093 -1.806) 4.930 4.336 ( -1.516 5.078 -2.487) 5.854 4.711 ( -5.292 4.825 3.884) 8.147 4.874 ( -2.290 3.947 -2.075) 5.013 5.119 ( 1.877 -4.259 0.194) 4.659 5.159 ( 2.039 -0.181 0.440) 2.093 5.214 ( 0.099 2.944 0.033) 2.946 5.290 ( -1.905 2.172 -3.806) 4.778 5.387 ( -0.685 1.225 0.846) 1.639 6.652 ( -1.281 -2.217 2.512) 3.587 6.714 ( 2.432 2.232 -1.637) 3.685 7.305 ( -1.065 5.322 5.618) 7.811 7.471 ( -7.013 7.083 -5.038) 11.168 8.185 ( 0.931 -2.201 0.416) 2.426 8.798 ( 7.669 -13.412 -0.474) 15.457 ======================= Grid point 295 (122/125) ======================= q-point: ( 0.56 0.56 0.33) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.439 ( 1.632 1.272 1.380) 2.487 1.503 ( 1.228 4.483 8.934) 10.071 1.555 ( -2.852 -3.057 -6.169) 7.452 1.748 ( -0.306 0.268 -1.513) 1.567 2.114 ( 0.086 -1.573 -6.634) 6.818 2.212 ( -1.209 -6.680 10.627) 12.610 2.551 ( 2.819 -4.744 -0.701) 5.563 2.648 ( -1.889 -7.504 -5.763) 9.649 2.694 ( 1.985 -0.681 0.617) 2.187 2.922 ( -3.593 -4.495 -1.301) 5.900 3.131 ( 4.686 -8.201 0.532) 9.460 3.178 ( -2.010 -10.308 2.987) 10.919 3.311 ( -0.154 7.181 9.490) 11.902 3.629 ( -2.367 5.106 -6.330) 8.470 3.838 ( 6.152 -7.424 1.279) 9.727 4.018 ( -3.147 1.908 -2.848) 4.653 4.364 ( -3.571 5.659 1.556) 6.870 4.753 ( 3.958 3.466 -0.018) 5.261 4.889 ( -0.281 3.645 1.817) 4.083 5.107 ( -0.432 -3.700 0.835) 3.818 5.139 ( -1.937 -3.637 -3.771) 5.586 5.229 ( 2.125 2.894 -2.399) 4.318 5.286 ( -1.848 3.635 1.301) 4.280 5.410 ( 0.852 4.090 -0.680) 4.232 6.634 ( -1.252 -2.002 3.949) 4.601 6.743 ( 1.662 2.075 -6.025) 6.585 7.381 ( -0.119 5.874 -1.903) 6.175 7.471 ( -0.035 9.861 3.891) 10.601 8.173 ( -0.018 -2.479 0.619) 2.556 8.713 ( -0.136 -17.252 0.015) 17.252 ======================= Grid point 296 (123/125) ======================= q-point: (-0.33 -0.44 -0.67) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.435 ( 1.175 -1.764 -7.601) 7.891 1.498 ( -1.272 4.189 -4.074) 5.980 1.629 ( 1.868 2.762 11.177) 11.664 1.761 ( 0.787 0.777 3.459) 3.632 1.987 ( 1.732 -12.665 -13.177) 18.359 2.161 ( -9.293 -3.609 11.437) 15.172 2.485 ( -4.928 -7.557 -5.665) 10.653 2.549 ( -0.298 -3.623 -1.341) 3.875 2.712 ( 1.331 0.078 1.697) 2.158 2.776 ( -6.131 -9.041 0.836) 10.956 3.045 ( -2.599 2.772 4.838) 6.152 3.187 ( 3.231 -6.358 0.359) 7.141 3.503 ( 8.540 3.759 5.628) 10.897 3.580 ( -3.275 7.456 -8.309) 11.634 3.895 ( 6.853 -6.472 2.018) 9.639 3.951 ( -5.709 2.906 -2.926) 7.043 4.378 ( -0.542 2.466 3.427) 4.256 4.803 ( 1.005 -3.260 -1.132) 3.595 4.921 ( -4.630 3.362 -2.409) 6.208 5.025 ( -0.916 -4.059 -0.410) 4.181 5.069 ( 1.321 -5.237 0.346) 5.412 5.275 ( -3.468 2.695 3.162) 5.412 5.337 ( 5.219 6.036 0.195) 7.982 5.482 ( 3.041 5.786 -2.400) 6.963 6.623 ( -0.884 -1.829 3.720) 4.238 6.740 ( 0.883 1.676 -6.111) 6.398 7.431 ( 4.738 4.735 -7.378) 9.965 7.622 ( 0.670 10.865 7.403) 13.164 8.153 ( -0.761 -1.304 0.684) 1.657 8.498 ( -6.111 -18.143 1.129) 19.178 ======================= Grid point 367 (124/125) ======================= q-point: ( 0.44 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 125 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.342 ( -0.000 0.000 8.654) 8.654 1.342 ( -0.000 0.000 8.654) 8.654 1.766 ( 0.000 -0.000 -5.430) 5.430 1.766 ( 0.000 -0.000 -5.430) 5.430 1.998 ( 0.000 -0.000 -0.093) 0.093 2.396 ( -0.000 0.000 8.639) 8.639 2.631 ( -0.000 0.000 2.080) 2.080 2.631 ( -0.000 0.000 2.080) 2.080 2.937 ( 0.000 -0.000 -1.061) 1.061 2.937 ( 0.000 -0.000 -1.061) 1.061 3.065 ( -0.000 0.000 8.893) 8.893 3.378 ( 0.000 -0.000 -11.872) 11.872 3.568 ( -0.000 0.000 0.218) 0.218 3.568 ( 0.000 0.000 0.218) 0.218 3.962 ( -0.000 0.000 0.165) 0.165 4.147 ( -0.000 0.000 0.230) 0.230 4.167 ( 0.000 -0.000 -1.831) 1.831 4.593 ( 0.000 -0.000 -0.843) 0.843 4.593 ( 0.000 0.000 -0.843) 0.843 5.160 ( -0.000 0.000 3.321) 3.321 5.160 ( -0.000 0.000 3.321) 3.321 5.228 ( 0.000 -0.000 -3.627) 3.627 5.228 ( 0.000 -0.000 -3.627) 3.627 5.447 ( 0.000 -0.000 -1.612) 1.612 6.692 ( -0.000 0.000 1.525) 1.525 6.692 ( -0.000 0.000 1.525) 1.525 7.249 ( 0.000 -0.000 -1.031) 1.031 7.249 ( 0.000 0.000 -1.031) 1.031 8.236 ( -0.000 0.000 1.390) 1.390 9.067 ( 0.000 -0.000 -0.436) 0.436 ======================= Grid point 368 (125/125) ======================= q-point: ( 0.56 0.44 0.44) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 5.83e-04 Number of triplets: 365 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.400 ( 1.766 1.358 2.735) 3.527 1.409 ( 2.671 1.592 4.875) 5.782 1.670 ( -4.987 -3.506 -3.349) 6.956 1.746 ( 0.248 0.099 -2.536) 2.550 2.049 ( 3.394 2.118 1.686) 4.341 2.373 ( -4.912 -2.950 1.056) 5.826 2.618 ( -2.079 -1.452 -1.417) 2.905 2.639 ( -0.487 0.925 2.755) 2.947 2.836 ( -6.922 -5.235 -0.895) 8.725 2.941 ( 0.245 0.927 0.655) 1.161 3.176 ( 4.597 3.743 4.341) 7.348 3.349 ( 1.501 -7.178 -4.905) 8.822 3.395 ( -13.722 -2.991 -2.867) 14.334 3.533 ( -1.843 1.799 1.946) 3.229 3.937 ( -1.700 -2.025 -0.525) 2.695 4.059 ( -5.764 -3.893 0.614) 6.983 4.250 ( 6.218 3.933 -0.782) 7.399 4.651 ( 4.840 3.692 1.545) 6.281 4.729 ( 10.028 5.115 -1.964) 11.427 5.170 ( -0.181 -2.212 0.823) 2.367 5.182 ( -1.884 1.474 -0.381) 2.422 5.193 ( -0.367 -0.076 1.990) 2.025 5.234 ( 2.403 0.422 -1.636) 2.938 5.403 ( -2.483 -1.174 -0.800) 2.861 6.685 ( -0.444 -1.764 -0.078) 1.821 6.699 ( -0.553 1.256 1.026) 1.713 7.274 ( 2.460 2.715 2.865) 4.651 7.326 ( 7.229 2.946 -3.524) 8.565 8.220 ( -1.825 -1.065 0.268) 2.130 8.970 ( -8.765 -5.110 -0.082) 10.146 =================== 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 3/21870 10.0 203.601 203.601 235.713 0.000 -0.000 -0.000 3/21870 20.0 34.821 34.821 46.729 0.000 -0.000 -0.000 3/21870 30.0 13.406 13.406 18.372 0.000 -0.000 -0.000 3/21870 40.0 7.153 7.153 9.914 0.000 -0.000 -0.000 3/21870 50.0 4.618 4.618 6.439 0.000 -0.000 -0.000 3/21870 60.0 3.354 3.354 4.685 0.000 -0.000 -0.000 3/21870 70.0 2.627 2.627 3.667 0.000 -0.000 -0.000 3/21870 80.0 2.164 2.164 3.013 0.000 -0.000 -0.000 3/21870 90.0 1.845 1.845 2.563 0.000 -0.000 -0.000 3/21870 100.0 1.613 1.613 2.234 0.000 -0.000 -0.000 3/21870 110.0 1.436 1.436 1.984 0.000 -0.000 -0.000 3/21870 120.0 1.296 1.296 1.786 0.000 -0.000 -0.000 3/21870 130.0 1.183 1.183 1.627 0.000 -0.000 -0.000 3/21870 140.0 1.089 1.089 1.495 0.000 -0.000 -0.000 3/21870 150.0 1.010 1.010 1.384 0.000 -0.000 -0.000 3/21870 160.0 0.942 0.942 1.289 0.000 -0.000 -0.000 3/21870 170.0 0.883 0.883 1.207 0.000 -0.000 -0.000 3/21870 180.0 0.832 0.832 1.135 0.000 -0.000 -0.000 3/21870 190.0 0.786 0.786 1.071 0.000 -0.000 -0.000 3/21870 200.0 0.745 0.745 1.014 0.000 -0.000 -0.000 3/21870 210.0 0.709 0.709 0.964 0.000 -0.000 -0.000 3/21870 220.0 0.676 0.676 0.918 0.000 -0.000 -0.000 3/21870 230.0 0.645 0.645 0.876 0.000 -0.000 -0.000 3/21870 240.0 0.618 0.618 0.839 0.000 -0.000 -0.000 3/21870 250.0 0.593 0.593 0.804 0.000 -0.000 -0.000 3/21870 260.0 0.570 0.570 0.772 0.000 -0.000 -0.000 3/21870 270.0 0.548 0.548 0.743 0.000 -0.000 -0.000 3/21870 280.0 0.528 0.528 0.716 0.000 -0.000 -0.000 3/21870 290.0 0.510 0.510 0.690 0.000 -0.000 -0.000 3/21870 300.0 0.493 0.493 0.667 0.000 -0.000 -0.000 3/21870 310.0 0.477 0.477 0.645 0.000 -0.000 -0.000 3/21870 320.0 0.462 0.462 0.624 0.000 -0.000 -0.000 3/21870 330.0 0.448 0.448 0.605 0.000 -0.000 -0.000 3/21870 340.0 0.435 0.435 0.587 0.000 -0.000 -0.000 3/21870 350.0 0.422 0.422 0.570 0.000 -0.000 -0.000 3/21870 360.0 0.410 0.410 0.554 0.000 -0.000 -0.000 3/21870 370.0 0.399 0.399 0.539 0.000 -0.000 -0.000 3/21870 380.0 0.389 0.389 0.525 0.000 -0.000 -0.000 3/21870 390.0 0.379 0.379 0.511 0.000 -0.000 -0.000 3/21870 400.0 0.369 0.369 0.498 0.000 -0.000 -0.000 3/21870 410.0 0.360 0.360 0.486 0.000 -0.000 -0.000 3/21870 420.0 0.351 0.351 0.474 0.000 -0.000 -0.000 3/21870 430.0 0.343 0.343 0.463 0.000 -0.000 -0.000 3/21870 440.0 0.335 0.335 0.453 0.000 -0.000 -0.000 3/21870 450.0 0.328 0.328 0.442 0.000 -0.000 -0.000 3/21870 460.0 0.321 0.321 0.433 0.000 -0.000 -0.000 3/21870 470.0 0.314 0.314 0.423 0.000 -0.000 -0.000 3/21870 480.0 0.307 0.307 0.415 0.000 -0.000 -0.000 3/21870 490.0 0.301 0.301 0.406 0.000 -0.000 -0.000 3/21870 500.0 0.295 0.295 0.398 0.000 -0.000 -0.000 3/21870 510.0 0.289 0.289 0.390 0.000 -0.000 -0.000 3/21870 520.0 0.284 0.284 0.383 0.000 -0.000 -0.000 3/21870 530.0 0.278 0.278 0.375 0.000 -0.000 -0.000 3/21870 540.0 0.273 0.273 0.368 0.000 -0.000 -0.000 3/21870 550.0 0.268 0.268 0.362 0.000 -0.000 -0.000 3/21870 560.0 0.264 0.264 0.355 0.000 -0.000 -0.000 3/21870 570.0 0.259 0.259 0.349 0.000 -0.000 -0.000 3/21870 580.0 0.254 0.254 0.343 0.000 -0.000 -0.000 3/21870 590.0 0.250 0.250 0.337 0.000 -0.000 -0.000 3/21870 600.0 0.246 0.246 0.331 0.000 -0.000 -0.000 3/21870 610.0 0.242 0.242 0.326 0.000 -0.000 -0.000 3/21870 620.0 0.238 0.238 0.321 0.000 -0.000 -0.000 3/21870 630.0 0.234 0.234 0.316 0.000 -0.000 -0.000 3/21870 640.0 0.231 0.231 0.311 0.000 -0.000 -0.000 3/21870 650.0 0.227 0.227 0.306 0.000 -0.000 -0.000 3/21870 660.0 0.224 0.224 0.301 0.000 -0.000 -0.000 3/21870 670.0 0.220 0.220 0.297 0.000 -0.000 -0.000 3/21870 680.0 0.217 0.217 0.292 0.000 -0.000 -0.000 3/21870 690.0 0.214 0.214 0.288 0.000 -0.000 -0.000 3/21870 700.0 0.211 0.211 0.284 0.000 -0.000 -0.000 3/21870 710.0 0.208 0.208 0.280 0.000 -0.000 -0.000 3/21870 720.0 0.205 0.205 0.276 0.000 -0.000 -0.000 3/21870 730.0 0.202 0.202 0.272 0.000 -0.000 -0.000 3/21870 740.0 0.199 0.199 0.269 0.000 -0.000 -0.000 3/21870 750.0 0.197 0.197 0.265 0.000 -0.000 -0.000 3/21870 760.0 0.194 0.194 0.262 0.000 -0.000 -0.000 3/21870 770.0 0.192 0.192 0.258 0.000 -0.000 -0.000 3/21870 780.0 0.189 0.189 0.255 0.000 -0.000 -0.000 3/21870 790.0 0.187 0.187 0.252 0.000 -0.000 -0.000 3/21870 800.0 0.185 0.185 0.248 0.000 -0.000 -0.000 3/21870 810.0 0.182 0.182 0.245 0.000 -0.000 -0.000 3/21870 820.0 0.180 0.180 0.242 0.000 -0.000 -0.000 3/21870 830.0 0.178 0.178 0.239 0.000 -0.000 -0.000 3/21870 840.0 0.176 0.176 0.237 0.000 -0.000 -0.000 3/21870 850.0 0.174 0.174 0.234 0.000 -0.000 -0.000 3/21870 860.0 0.172 0.172 0.231 0.000 -0.000 -0.000 3/21870 870.0 0.170 0.170 0.228 0.000 -0.000 -0.000 3/21870 880.0 0.168 0.168 0.226 0.000 -0.000 -0.000 3/21870 890.0 0.166 0.166 0.223 0.000 -0.000 -0.000 3/21870 900.0 0.164 0.164 0.221 0.000 -0.000 -0.000 3/21870 910.0 0.162 0.162 0.218 0.000 -0.000 -0.000 3/21870 920.0 0.160 0.160 0.216 0.000 -0.000 -0.000 3/21870 930.0 0.159 0.159 0.214 0.000 -0.000 -0.000 3/21870 940.0 0.157 0.157 0.211 0.000 -0.000 -0.000 3/21870 950.0 0.155 0.155 0.209 0.000 -0.000 -0.000 3/21870 960.0 0.154 0.154 0.207 0.000 -0.000 -0.000 3/21870 970.0 0.152 0.152 0.205 0.000 -0.000 -0.000 3/21870 980.0 0.151 0.151 0.203 0.000 -0.000 -0.000 3/21870 990.0 0.149 0.149 0.201 0.000 -0.000 -0.000 3/21870 1000.0 0.148 0.148 0.199 0.000 -0.000 -0.000 3/21870 Thermal conductivity related properties were written into "kappa-m999.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 21:36:02]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|