----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 09:29:34]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [2 2 1] Primitive matrix: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) Number of symmetry operations in supercell: 32 ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.199794490000000 4.199794490000000 4.255278245000000 b 4.199794490000000 -4.199794490000000 4.255278245000000 c 4.199794490000000 4.199794490000000 -4.255278245000000 Atomic positions (fractional): *1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 *2 Nd 0.38112456640882 0.76194742549963 0.87929823870603 144.242 3 Nd 0.49817367229721 0.61887543359118 0.38082285909081 144.242 4 Nd 0.88264918679360 0.50182632770279 0.12070176129397 144.242 *5 Nd 0.75000000000000 0.25000000000000 0.50000000000000 144.242 6 Nd 0.23805257450037 0.11735081320640 0.61917714090919 144.242 *7 S 0.27738836934391 0.88560166969920 0.25033992515603 32.065 *8 S 0.13305975790646 0.39202147573357 0.89923598050528 32.065 9 S 0.11439833030080 0.36473825545683 0.39178669964471 32.065 10 S 0.97295155581212 0.72261163065609 0.60821330035529 32.065 11 S 0.60797852426643 0.50721450477170 0.74103828217289 32.065 12 S 0.49278549522830 0.23382377740118 0.10076401949472 32.065 13 S 0.63526174454317 0.02704844418788 0.74966007484397 32.065 14 S 0.76617622259882 0.86694024209354 0.25896171782711 32.065 -------------------------------- unit cell --------------------------------- Lattice vectors: a 8.399588980000001 0.000000000000000 0.000000000000000 b 0.000000000000000 8.399588980000001 0.000000000000000 c 0.000000000000000 0.000000000000000 8.510556490000001 Atomic positions (fractional): *1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 1 2 Ag 0.50000000000000 0.50000000000000 0.50000000000000 107.868 > 1 *3 Nd 0.63006054889842 0.24923768980761 0.13188687660121 144.242 > 2 4 Nd 0.25076231019239 0.13006054889842 0.36811312339879 144.242 > 3 5 Nd 0.86993945110158 0.25076231019239 0.63188687660121 144.242 > 4 *6 Nd 0.50000000000000 0.00000000000000 0.75000000000000 144.242 > 5 7 Nd 0.24923768980761 0.36993945110158 0.86811312339879 144.242 > 6 8 Nd 0.13006054889842 0.74923768980761 0.63188687660121 144.242 > 2 9 Nd 0.75076231019239 0.63006054889842 0.86811312339879 144.242 > 3 10 Nd 0.36993945110158 0.75076231019239 0.13188687660121 144.242 > 4 11 Nd 0.00000000000000 0.50000000000000 0.25000000000000 144.242 > 5 12 Nd 0.74923768980761 0.86993945110158 0.36811312339879 144.242 > 6 *13 S 0.42927661275566 0.82106331240037 0.45632505694354 32.065 > 7 *14 S 0.57909884916620 0.32013713133908 0.81292262656738 32.065 > 8 15 S 0.32106331240037 0.07072338724434 0.04367494305646 32.065 > 9 16 S 0.17893668759963 0.42927661275566 0.54367494305646 32.065 > 10 17 S 0.32013713133908 0.42090115083380 0.18707737343262 32.065 > 11 18 S 0.92090115083380 0.17986286866092 0.31292262656738 32.065 > 12 19 S 0.07072338724434 0.67893668759963 0.95632505694354 32.065 > 13 20 S 0.17986286866092 0.07909884916620 0.68707737343262 32.065 > 14 21 S 0.92927661275566 0.32106331240037 0.95632505694354 32.065 > 7 22 S 0.07909884916620 0.82013713133908 0.31292262656738 32.065 > 8 23 S 0.82106331240037 0.57072338724434 0.54367494305646 32.065 > 9 24 S 0.67893668759963 0.92927661275566 0.04367494305646 32.065 > 10 25 S 0.82013713133908 0.92090115083380 0.68707737343262 32.065 > 11 26 S 0.42090115083380 0.67986286866092 0.81292262656738 32.065 > 12 27 S 0.57072338724434 0.17893668759963 0.45632505694354 32.065 > 13 28 S 0.67986286866092 0.57909884916620 0.18707737343262 32.065 > 14 -------------------------------- super cell -------------------------------- Lattice vectors: a 16.799177960000002 0.000000000000000 0.000000000000000 b 0.000000000000000 16.799177960000002 0.000000000000000 c 0.000000000000000 0.000000000000000 8.510556490000001 Atomic positions (fractional): *1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 1 2 Ag 0.50000000000000 0.00000000000000 0.00000000000000 107.868 > 1 3 Ag 0.00000000000000 0.50000000000000 0.00000000000000 107.868 > 1 4 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 > 1 5 Ag 0.25000000000000 0.25000000000000 0.50000000000000 107.868 > 1 6 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 > 1 7 Ag 0.25000000000000 0.75000000000000 0.50000000000000 107.868 > 1 8 Ag 0.75000000000000 0.75000000000000 0.50000000000000 107.868 > 1 *9 Nd 0.31503027444921 0.12461884490381 0.13188687660121 144.242 > 2 10 Nd 0.81503027444921 0.12461884490381 0.13188687660121 144.242 > 2 11 Nd 0.31503027444921 0.62461884490381 0.13188687660121 144.242 > 2 12 Nd 0.81503027444921 0.62461884490381 0.13188687660121 144.242 > 2 13 Nd 0.12538115509619 0.06503027444921 0.36811312339879 144.242 > 3 14 Nd 0.62538115509619 0.06503027444921 0.36811312339879 144.242 > 3 15 Nd 0.12538115509619 0.56503027444921 0.36811312339879 144.242 > 3 16 Nd 0.62538115509619 0.56503027444921 0.36811312339879 144.242 > 3 17 Nd 0.43496972555079 0.12538115509619 0.63188687660121 144.242 > 4 18 Nd 0.93496972555079 0.12538115509619 0.63188687660121 144.242 > 4 19 Nd 0.43496972555079 0.62538115509619 0.63188687660121 144.242 > 4 20 Nd 0.93496972555079 0.62538115509619 0.63188687660121 144.242 > 4 *21 Nd 0.25000000000000 0.00000000000000 0.75000000000000 144.242 > 5 22 Nd 0.75000000000000 0.00000000000000 0.75000000000000 144.242 > 5 23 Nd 0.25000000000000 0.50000000000000 0.75000000000000 144.242 > 5 24 Nd 0.75000000000000 0.50000000000000 0.75000000000000 144.242 > 5 25 Nd 0.12461884490381 0.18496972555079 0.86811312339879 144.242 > 6 26 Nd 0.62461884490381 0.18496972555079 0.86811312339879 144.242 > 6 27 Nd 0.12461884490381 0.68496972555079 0.86811312339879 144.242 > 6 28 Nd 0.62461884490381 0.68496972555079 0.86811312339879 144.242 > 6 29 Nd 0.06503027444921 0.37461884490381 0.63188687660121 144.242 > 2 30 Nd 0.56503027444921 0.37461884490381 0.63188687660121 144.242 > 2 31 Nd 0.06503027444921 0.87461884490381 0.63188687660121 144.242 > 2 32 Nd 0.56503027444921 0.87461884490381 0.63188687660121 144.242 > 2 33 Nd 0.37538115509619 0.31503027444921 0.86811312339879 144.242 > 3 34 Nd 0.87538115509619 0.31503027444921 0.86811312339879 144.242 > 3 35 Nd 0.37538115509619 0.81503027444921 0.86811312339879 144.242 > 3 36 Nd 0.87538115509619 0.81503027444921 0.86811312339879 144.242 > 3 37 Nd 0.18496972555079 0.37538115509619 0.13188687660121 144.242 > 4 38 Nd 0.68496972555079 0.37538115509619 0.13188687660121 144.242 > 4 39 Nd 0.18496972555079 0.87538115509619 0.13188687660121 144.242 > 4 40 Nd 0.68496972555079 0.87538115509619 0.13188687660121 144.242 > 4 41 Nd 0.00000000000000 0.25000000000000 0.25000000000000 144.242 > 5 42 Nd 0.50000000000000 0.25000000000000 0.25000000000000 144.242 > 5 43 Nd 0.00000000000000 0.75000000000000 0.25000000000000 144.242 > 5 44 Nd 0.50000000000000 0.75000000000000 0.25000000000000 144.242 > 5 45 Nd 0.37461884490381 0.43496972555079 0.36811312339879 144.242 > 6 46 Nd 0.87461884490381 0.43496972555079 0.36811312339879 144.242 > 6 47 Nd 0.37461884490381 0.93496972555079 0.36811312339879 144.242 > 6 48 Nd 0.87461884490381 0.93496972555079 0.36811312339879 144.242 > 6 *49 S 0.21463830637783 0.41053165620018 0.45632505694354 32.065 > 7 50 S 0.71463830637783 0.41053165620018 0.45632505694354 32.065 > 7 51 S 0.21463830637783 0.91053165620018 0.45632505694354 32.065 > 7 52 S 0.71463830637783 0.91053165620018 0.45632505694354 32.065 > 7 *53 S 0.28954942458310 0.16006856566954 0.81292262656738 32.065 > 8 54 S 0.78954942458310 0.16006856566954 0.81292262656738 32.065 > 8 55 S 0.28954942458310 0.66006856566954 0.81292262656738 32.065 > 8 56 S 0.78954942458310 0.66006856566954 0.81292262656738 32.065 > 8 57 S 0.16053165620018 0.03536169362217 0.04367494305646 32.065 > 9 58 S 0.66053165620018 0.03536169362217 0.04367494305646 32.065 > 9 59 S 0.16053165620018 0.53536169362217 0.04367494305646 32.065 > 9 60 S 0.66053165620018 0.53536169362217 0.04367494305646 32.065 > 9 61 S 0.08946834379982 0.21463830637783 0.54367494305646 32.065 > 10 62 S 0.58946834379982 0.21463830637783 0.54367494305646 32.065 > 10 63 S 0.08946834379982 0.71463830637783 0.54367494305646 32.065 > 10 64 S 0.58946834379982 0.71463830637783 0.54367494305646 32.065 > 10 65 S 0.16006856566954 0.21045057541690 0.18707737343262 32.065 > 11 66 S 0.66006856566954 0.21045057541690 0.18707737343262 32.065 > 11 67 S 0.16006856566954 0.71045057541690 0.18707737343262 32.065 > 11 68 S 0.66006856566954 0.71045057541690 0.18707737343262 32.065 > 11 69 S 0.46045057541690 0.08993143433046 0.31292262656738 32.065 > 12 70 S 0.96045057541690 0.08993143433046 0.31292262656738 32.065 > 12 71 S 0.46045057541690 0.58993143433046 0.31292262656738 32.065 > 12 72 S 0.96045057541690 0.58993143433046 0.31292262656738 32.065 > 12 73 S 0.03536169362217 0.33946834379982 0.95632505694354 32.065 > 13 74 S 0.53536169362217 0.33946834379982 0.95632505694354 32.065 > 13 75 S 0.03536169362217 0.83946834379982 0.95632505694354 32.065 > 13 76 S 0.53536169362217 0.83946834379982 0.95632505694354 32.065 > 13 77 S 0.08993143433046 0.03954942458310 0.68707737343262 32.065 > 14 78 S 0.58993143433046 0.03954942458310 0.68707737343262 32.065 > 14 79 S 0.08993143433046 0.53954942458310 0.68707737343262 32.065 > 14 80 S 0.58993143433046 0.53954942458310 0.68707737343262 32.065 > 14 81 S 0.46463830637783 0.16053165620018 0.95632505694354 32.065 > 7 82 S 0.96463830637783 0.16053165620018 0.95632505694354 32.065 > 7 83 S 0.46463830637783 0.66053165620018 0.95632505694354 32.065 > 7 84 S 0.96463830637783 0.66053165620018 0.95632505694354 32.065 > 7 85 S 0.03954942458310 0.41006856566954 0.31292262656738 32.065 > 8 86 S 0.53954942458310 0.41006856566954 0.31292262656738 32.065 > 8 87 S 0.03954942458310 0.91006856566954 0.31292262656738 32.065 > 8 88 S 0.53954942458310 0.91006856566954 0.31292262656738 32.065 > 8 89 S 0.41053165620018 0.28536169362217 0.54367494305646 32.065 > 9 90 S 0.91053165620018 0.28536169362217 0.54367494305646 32.065 > 9 91 S 0.41053165620018 0.78536169362217 0.54367494305646 32.065 > 9 92 S 0.91053165620018 0.78536169362217 0.54367494305646 32.065 > 9 93 S 0.33946834379982 0.46463830637783 0.04367494305646 32.065 > 10 94 S 0.83946834379982 0.46463830637783 0.04367494305646 32.065 > 10 95 S 0.33946834379982 0.96463830637783 0.04367494305646 32.065 > 10 96 S 0.83946834379982 0.96463830637783 0.04367494305646 32.065 > 10 97 S 0.41006856566954 0.46045057541690 0.68707737343262 32.065 > 11 98 S 0.91006856566954 0.46045057541690 0.68707737343262 32.065 > 11 99 S 0.41006856566954 0.96045057541690 0.68707737343262 32.065 > 11 100 S 0.91006856566954 0.96045057541690 0.68707737343262 32.065 > 11 101 S 0.21045057541690 0.33993143433046 0.81292262656738 32.065 > 12 102 S 0.71045057541690 0.33993143433046 0.81292262656738 32.065 > 12 103 S 0.21045057541690 0.83993143433046 0.81292262656738 32.065 > 12 104 S 0.71045057541690 0.83993143433046 0.81292262656738 32.065 > 12 105 S 0.28536169362217 0.08946834379982 0.45632505694354 32.065 > 13 106 S 0.78536169362217 0.08946834379982 0.45632505694354 32.065 > 13 107 S 0.28536169362217 0.58946834379982 0.45632505694354 32.065 > 13 108 S 0.78536169362217 0.58946834379982 0.45632505694354 32.065 > 13 109 S 0.33993143433046 0.28954942458310 0.18707737343262 32.065 > 14 110 S 0.83993143433046 0.28954942458310 0.18707737343262 32.065 > 14 111 S 0.33993143433046 0.78954942458310 0.18707737343262 32.065 > 14 112 S 0.83993143433046 0.78954942458310 0.18707737343262 32.065 > 14 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.5266859 0.0000169 0.0000000 -0.0000169 9.5266859 0.0000000 0.0000000 0.0000000 9.3112299 -------------------------- Born effective charges -------------------------- 1 Ag 1.5397768 0.1208019 0.0000000 -0.1208019 1.5397768 -0.0000000 0.0000000 0.0000000 1.3210869 2 Nd 4.0214897 0.1076353 0.0344764 0.0659631 4.1491024 -0.0075212 -0.0034444 -0.0383442 4.0458128 3 Nd 4.1491024 -0.0659631 -0.0075212 -0.1076353 4.0214897 -0.0344764 -0.0383442 0.0034444 4.0458128 4 Nd 4.0214897 0.1076353 -0.0344764 0.0659631 4.1491024 0.0075212 0.0034444 0.0383442 4.0458128 5 Nd 3.8886127 0.0743906 0.0000000 -0.0743906 3.8886127 -0.0000000 0.0000000 0.0000000 4.1841581 6 Nd 4.1491024 -0.0659631 0.0075212 -0.1076353 4.0214897 0.0344764 0.0383442 -0.0034444 4.0458128 7 S -2.9980484 -0.0080936 0.2608345 0.1108897 -2.1399184 -0.3055463 0.2785789 -0.2853509 -2.9371604 8 S -2.9219940 -0.2880789 0.2391387 -0.2677938 -2.8248260 -0.0938594 0.4232200 -0.0794552 -2.4849636 9 S -2.1399184 -0.1108897 0.3055463 0.0080936 -2.9980484 0.2608345 0.2853509 0.2785789 -2.9371604 10 S -2.1399184 -0.1108897 -0.3055463 0.0080936 -2.9980484 -0.2608345 -0.2853509 -0.2785789 -2.9371604 11 S -2.8248260 0.2677938 0.0938594 0.2880789 -2.9219940 0.2391387 0.0794552 0.4232200 -2.4849636 12 S -2.9219940 -0.2880789 -0.2391387 -0.2677938 -2.8248260 0.0938594 -0.4232200 0.0794552 -2.4849636 13 S -2.9980484 -0.0080936 -0.2608345 0.1108897 -2.1399184 0.3055463 -0.2785789 0.2853509 -2.9371604 14 S -2.8248260 0.2677938 -0.0938594 0.2880789 -2.9219940 -0.2391387 -0.0794552 -0.4232200 -2.4849636 ---------------------------------------------------------------------------- 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: 336/336 Permutation basis: 8844/8844 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1828 Number of blocks in projector: 1828 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 8 --- Eigsh_solver_block: 1 / 8 --- Block_size: 780 Use submatrix version of eigh solver. (1) Block: 500 / 780 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 780 / 780 (1) 268 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 8 --- Block_size: 436 Use standard eigh solver. --- Eigsh_solver_block: 3 / 8 --- Block_size: 388 Use standard eigh solver. --- Eigsh_solver_block: 4 / 8 --- Block_size: 220 Use standard eigh solver. --- Eigsh_solver_block: 5 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 8 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (1828, 1796), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (220, 215), data: True |-- (388, 381), data: True |-- (436, 428), data: True |-- (780, 768), data: False |-- (780, 12), data: (780, 24) @ (24, 12) |-- (280, 268), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True ----- Solver_atoms: 1 -- 112 / 112 Time (Solver_compr_matrix_reshape): 0.003 Solver_block: 100 / 480 - Time: 3.000 Solver_block: 200 / 480 - Time: 2.922 Solver_block: 300 / 480 - Time: 2.914 Solver_block: 400 / 480 - Time: 2.919 Solver_block: 480 / 480 - Time: 2.366 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 14.169 --------------------------------- Symfc end -------------------------------- Max drift of force constants: -0.00000000 (yy) -0.00000000 (yy) Permutation basis: 336/336 Permutation basis: 8844/8844 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1828 Number of blocks in projector: 1828 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 8 --- Eigsh_solver_block: 1 / 8 --- Block_size: 780 Use submatrix version of eigh solver. (1) Block: 500 / 780 (2) Block: 250 / 500 (2) 238 eigenvectors found. (2) Block: 500 / 500 (2) 238 eigenvectors found. (2) Complementary block size: 24 (2) Compute compressed projector. (2) Use standard solver. (2) 12 eigenvectors found. (1) 488 eigenvectors found. (1) Block: 780 / 780 (1) 268 eigenvectors found. (1) Complementary block size: 24 (1) Compute compressed projector. (1) Use standard solver. (1) 12 eigenvectors found. --- Eigsh_solver_block: 2 / 8 --- Block_size: 436 Use standard eigh solver. --- Eigsh_solver_block: 3 / 8 --- Block_size: 388 Use standard eigh solver. --- Eigsh_solver_block: 4 / 8 --- Block_size: 220 Use standard eigh solver. --- Eigsh_solver_block: 5 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 6 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 7 / 8 --- Block_size: 1 Use standard eigh solver. --- Eigsh_solver_block: 8 / 8 --- Block_size: 1 Use standard eigh solver. Tree of FC basis block matrices: - (1828, 1796), data: False |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (1, 1), data: True |-- (220, 215), data: True |-- (388, 381), data: True |-- (436, 428), data: True |-- (780, 768), data: False |-- (780, 12), data: (780, 24) @ (24, 12) |-- (280, 268), data: True |-- (500, 488), data: False |-- (500, 12), data: (500, 24) @ (24, 12) |-- (250, 238), data: True |-- (250, 238), data: True Max drift after symmetrization by symfc projector: -0.00000000 (yy) -0.00000000 (yy) Force constants are written into "force_constants.hdf5". ---------------------------------------------------------------------------- One of the following run modes may be specified for phonon calculations. - Mesh sampling (MESH, --mesh) - Q-points (QPOINTS, --qpoints) - Band structure (BAND, --band) - Animation (ANIME, --anime) - Modulation (MODULATION, --modulation) - Characters of Irreps (IRREPS, --irreps) - Create displacements (CREATE_DISPLACEMENTS, -d) ---------------------------------------------------------------------------- Summary of calculation was written in "phonopy.yaml". -------------------------[time 2026-01-08 09:30:08]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:30:09]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.199794490000000 4.199794490000000 4.255278245000000 b 4.199794490000000 -4.199794490000000 4.255278245000000 c 4.199794490000000 4.199794490000000 -4.255278245000000 Atomic positions (fractional): 1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 2 Nd 0.38112456640882 0.76194742549963 0.87929823870603 144.242 3 Nd 0.49817367229721 0.61887543359118 0.38082285909081 144.242 4 Nd 0.88264918679360 0.50182632770279 0.12070176129397 144.242 5 Nd 0.75000000000000 0.25000000000000 0.50000000000000 144.242 6 Nd 0.23805257450037 0.11735081320640 0.61917714090919 144.242 7 S 0.27738836934391 0.88560166969920 0.25033992515603 32.065 8 S 0.13305975790646 0.39202147573357 0.89923598050528 32.065 9 S 0.11439833030080 0.36473825545683 0.39178669964471 32.065 10 S 0.97295155581212 0.72261163065609 0.60821330035529 32.065 11 S 0.60797852426643 0.50721450477170 0.74103828217289 32.065 12 S 0.49278549522830 0.23382377740118 0.10076401949472 32.065 13 S 0.63526174454317 0.02704844418788 0.74966007484397 32.065 14 S 0.76617622259882 0.86694024209354 0.25896171782711 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.799177960000002 0.000000000000000 0.000000000000000 b 0.000000000000000 16.799177960000002 0.000000000000000 c 0.000000000000000 0.000000000000000 8.510556490000001 Atomic positions (fractional): 1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 1 2 Ag 0.50000000000000 0.00000000000000 0.00000000000000 107.868 > 1 3 Ag 0.00000000000000 0.50000000000000 0.00000000000000 107.868 > 1 4 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 > 1 5 Ag 0.25000000000000 0.25000000000000 0.50000000000000 107.868 > 1 6 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 > 1 7 Ag 0.25000000000000 0.75000000000000 0.50000000000000 107.868 > 1 8 Ag 0.75000000000000 0.75000000000000 0.50000000000000 107.868 > 1 9 Nd 0.31503027444921 0.12461884490381 0.13188687660121 144.242 > 9 10 Nd 0.81503027444921 0.12461884490381 0.13188687660121 144.242 > 9 11 Nd 0.31503027444921 0.62461884490381 0.13188687660121 144.242 > 9 12 Nd 0.81503027444921 0.62461884490381 0.13188687660121 144.242 > 9 13 Nd 0.12538115509619 0.06503027444921 0.36811312339879 144.242 > 13 14 Nd 0.62538115509619 0.06503027444921 0.36811312339879 144.242 > 13 15 Nd 0.12538115509619 0.56503027444921 0.36811312339879 144.242 > 13 16 Nd 0.62538115509619 0.56503027444921 0.36811312339879 144.242 > 13 17 Nd 0.43496972555079 0.12538115509619 0.63188687660121 144.242 > 17 18 Nd 0.93496972555079 0.12538115509619 0.63188687660121 144.242 > 17 19 Nd 0.43496972555079 0.62538115509619 0.63188687660121 144.242 > 17 20 Nd 0.93496972555079 0.62538115509619 0.63188687660121 144.242 > 17 21 Nd 0.25000000000000 0.00000000000000 0.75000000000000 144.242 > 21 22 Nd 0.75000000000000 0.00000000000000 0.75000000000000 144.242 > 21 23 Nd 0.25000000000000 0.50000000000000 0.75000000000000 144.242 > 21 24 Nd 0.75000000000000 0.50000000000000 0.75000000000000 144.242 > 21 25 Nd 0.12461884490381 0.18496972555079 0.86811312339879 144.242 > 25 26 Nd 0.62461884490381 0.18496972555079 0.86811312339879 144.242 > 25 27 Nd 0.12461884490381 0.68496972555079 0.86811312339879 144.242 > 25 28 Nd 0.62461884490381 0.68496972555079 0.86811312339879 144.242 > 25 29 Nd 0.06503027444921 0.37461884490381 0.63188687660121 144.242 > 9 30 Nd 0.56503027444921 0.37461884490381 0.63188687660121 144.242 > 9 31 Nd 0.06503027444921 0.87461884490381 0.63188687660121 144.242 > 9 32 Nd 0.56503027444921 0.87461884490381 0.63188687660121 144.242 > 9 33 Nd 0.37538115509619 0.31503027444921 0.86811312339879 144.242 > 13 34 Nd 0.87538115509619 0.31503027444921 0.86811312339879 144.242 > 13 35 Nd 0.37538115509619 0.81503027444921 0.86811312339879 144.242 > 13 36 Nd 0.87538115509619 0.81503027444921 0.86811312339879 144.242 > 13 37 Nd 0.18496972555079 0.37538115509619 0.13188687660121 144.242 > 17 38 Nd 0.68496972555079 0.37538115509619 0.13188687660121 144.242 > 17 39 Nd 0.18496972555079 0.87538115509619 0.13188687660121 144.242 > 17 40 Nd 0.68496972555079 0.87538115509619 0.13188687660121 144.242 > 17 41 Nd 0.00000000000000 0.25000000000000 0.25000000000000 144.242 > 21 42 Nd 0.50000000000000 0.25000000000000 0.25000000000000 144.242 > 21 43 Nd 0.00000000000000 0.75000000000000 0.25000000000000 144.242 > 21 44 Nd 0.50000000000000 0.75000000000000 0.25000000000000 144.242 > 21 45 Nd 0.37461884490381 0.43496972555079 0.36811312339879 144.242 > 25 46 Nd 0.87461884490381 0.43496972555079 0.36811312339879 144.242 > 25 47 Nd 0.37461884490381 0.93496972555079 0.36811312339879 144.242 > 25 48 Nd 0.87461884490381 0.93496972555079 0.36811312339879 144.242 > 25 49 S 0.21463830637783 0.41053165620018 0.45632505694354 32.065 > 49 50 S 0.71463830637783 0.41053165620018 0.45632505694354 32.065 > 49 51 S 0.21463830637783 0.91053165620018 0.45632505694354 32.065 > 49 52 S 0.71463830637783 0.91053165620018 0.45632505694354 32.065 > 49 53 S 0.28954942458310 0.16006856566954 0.81292262656738 32.065 > 53 54 S 0.78954942458310 0.16006856566954 0.81292262656738 32.065 > 53 55 S 0.28954942458310 0.66006856566954 0.81292262656738 32.065 > 53 56 S 0.78954942458310 0.66006856566954 0.81292262656738 32.065 > 53 57 S 0.16053165620018 0.03536169362217 0.04367494305646 32.065 > 57 58 S 0.66053165620018 0.03536169362217 0.04367494305646 32.065 > 57 59 S 0.16053165620018 0.53536169362217 0.04367494305646 32.065 > 57 60 S 0.66053165620018 0.53536169362217 0.04367494305646 32.065 > 57 61 S 0.08946834379982 0.21463830637783 0.54367494305646 32.065 > 61 62 S 0.58946834379982 0.21463830637783 0.54367494305646 32.065 > 61 63 S 0.08946834379982 0.71463830637783 0.54367494305646 32.065 > 61 64 S 0.58946834379982 0.71463830637783 0.54367494305646 32.065 > 61 65 S 0.16006856566954 0.21045057541690 0.18707737343262 32.065 > 65 66 S 0.66006856566954 0.21045057541690 0.18707737343262 32.065 > 65 67 S 0.16006856566954 0.71045057541690 0.18707737343262 32.065 > 65 68 S 0.66006856566954 0.71045057541690 0.18707737343262 32.065 > 65 69 S 0.46045057541690 0.08993143433046 0.31292262656738 32.065 > 69 70 S 0.96045057541690 0.08993143433046 0.31292262656738 32.065 > 69 71 S 0.46045057541690 0.58993143433046 0.31292262656738 32.065 > 69 72 S 0.96045057541690 0.58993143433046 0.31292262656738 32.065 > 69 73 S 0.03536169362217 0.33946834379982 0.95632505694354 32.065 > 73 74 S 0.53536169362217 0.33946834379982 0.95632505694354 32.065 > 73 75 S 0.03536169362217 0.83946834379982 0.95632505694354 32.065 > 73 76 S 0.53536169362217 0.83946834379982 0.95632505694354 32.065 > 73 77 S 0.08993143433046 0.03954942458310 0.68707737343262 32.065 > 77 78 S 0.58993143433046 0.03954942458310 0.68707737343262 32.065 > 77 79 S 0.08993143433046 0.53954942458310 0.68707737343262 32.065 > 77 80 S 0.58993143433046 0.53954942458310 0.68707737343262 32.065 > 77 81 S 0.46463830637783 0.16053165620018 0.95632505694354 32.065 > 49 82 S 0.96463830637783 0.16053165620018 0.95632505694354 32.065 > 49 83 S 0.46463830637783 0.66053165620018 0.95632505694354 32.065 > 49 84 S 0.96463830637783 0.66053165620018 0.95632505694354 32.065 > 49 85 S 0.03954942458310 0.41006856566954 0.31292262656738 32.065 > 53 86 S 0.53954942458310 0.41006856566954 0.31292262656738 32.065 > 53 87 S 0.03954942458310 0.91006856566954 0.31292262656738 32.065 > 53 88 S 0.53954942458310 0.91006856566954 0.31292262656738 32.065 > 53 89 S 0.41053165620018 0.28536169362217 0.54367494305646 32.065 > 57 90 S 0.91053165620018 0.28536169362217 0.54367494305646 32.065 > 57 91 S 0.41053165620018 0.78536169362217 0.54367494305646 32.065 > 57 92 S 0.91053165620018 0.78536169362217 0.54367494305646 32.065 > 57 93 S 0.33946834379982 0.46463830637783 0.04367494305646 32.065 > 61 94 S 0.83946834379982 0.46463830637783 0.04367494305646 32.065 > 61 95 S 0.33946834379982 0.96463830637783 0.04367494305646 32.065 > 61 96 S 0.83946834379982 0.96463830637783 0.04367494305646 32.065 > 61 97 S 0.41006856566954 0.46045057541690 0.68707737343262 32.065 > 65 98 S 0.91006856566954 0.46045057541690 0.68707737343262 32.065 > 65 99 S 0.41006856566954 0.96045057541690 0.68707737343262 32.065 > 65 100 S 0.91006856566954 0.96045057541690 0.68707737343262 32.065 > 65 101 S 0.21045057541690 0.33993143433046 0.81292262656738 32.065 > 69 102 S 0.71045057541690 0.33993143433046 0.81292262656738 32.065 > 69 103 S 0.21045057541690 0.83993143433046 0.81292262656738 32.065 > 69 104 S 0.71045057541690 0.83993143433046 0.81292262656738 32.065 > 69 105 S 0.28536169362217 0.08946834379982 0.45632505694354 32.065 > 73 106 S 0.78536169362217 0.08946834379982 0.45632505694354 32.065 > 73 107 S 0.28536169362217 0.58946834379982 0.45632505694354 32.065 > 73 108 S 0.78536169362217 0.58946834379982 0.45632505694354 32.065 > 73 109 S 0.33993143433046 0.28954942458310 0.18707737343262 32.065 > 77 110 S 0.83993143433046 0.28954942458310 0.18707737343262 32.065 > 77 111 S 0.33993143433046 0.78954942458310 0.18707737343262 32.065 > 77 112 S 0.83993143433046 0.78954942458310 0.18707737343262 32.065 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.5266859 0.0000169 0.0000000 -0.0000169 9.5266859 0.0000000 0.0000000 0.0000000 9.3112299 -------------------------- Born effective charges -------------------------- 1 Ag 1.5397768 0.1208019 0.0000000 -0.1208019 1.5397768 -0.0000000 0.0000000 0.0000000 1.3210869 2 Nd 4.0214897 0.1076353 0.0344764 0.0659631 4.1491024 -0.0075212 -0.0034444 -0.0383442 4.0458128 3 Nd 4.1491024 -0.0659631 -0.0075212 -0.1076353 4.0214897 -0.0344764 -0.0383442 0.0034444 4.0458128 4 Nd 4.0214897 0.1076353 -0.0344764 0.0659631 4.1491024 0.0075212 0.0034444 0.0383442 4.0458128 5 Nd 3.8886127 0.0743906 0.0000000 -0.0743906 3.8886127 -0.0000000 0.0000000 0.0000000 4.1841581 6 Nd 4.1491024 -0.0659631 0.0075212 -0.1076353 4.0214897 0.0344764 0.0383442 -0.0034444 4.0458128 7 S -2.9980484 -0.0080936 0.2608345 0.1108897 -2.1399184 -0.3055463 0.2785789 -0.2853509 -2.9371604 8 S -2.9219940 -0.2880789 0.2391387 -0.2677938 -2.8248260 -0.0938594 0.4232200 -0.0794552 -2.4849636 9 S -2.1399184 -0.1108897 0.3055463 0.0080936 -2.9980484 0.2608345 0.2853509 0.2785789 -2.9371604 10 S -2.1399184 -0.1108897 -0.3055463 0.0080936 -2.9980484 -0.2608345 -0.2853509 -0.2785789 -2.9371604 11 S -2.8248260 0.2677938 0.0938594 0.2880789 -2.9219940 0.2391387 0.0794552 0.4232200 -2.4849636 12 S -2.9219940 -0.2880789 -0.2391387 -0.2677938 -2.8248260 0.0938594 -0.4232200 0.0794552 -2.4849636 13 S -2.9980484 -0.0080936 -0.2608345 0.1108897 -2.1399184 0.3055463 -0.2785789 0.2853509 -2.9371604 14 S -2.8248260 0.2677938 -0.0938594 0.2880789 -2.9219940 -0.2391387 -0.0794552 -0.4232200 -2.4849636 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 9, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 21, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 53, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000002 (zzy) 0.00000002 (zzy) 0.00000002 (zyz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zy) -0.00000000 (zy) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:30:27]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 09:30:27]------------------------- 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: [-0.5 0.5 0.5] [ 0.5 -0.5 0.5] [ 0.5 0.5 -0.5] Spacegroup: I-4 (82) ------------------------------ primitive cell ------------------------------ Lattice vectors: a -4.199794490000000 4.199794490000000 4.255278245000000 b 4.199794490000000 -4.199794490000000 4.255278245000000 c 4.199794490000000 4.199794490000000 -4.255278245000000 Atomic positions (fractional): 1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 2 Nd 0.38112456640882 0.76194742549963 0.87929823870603 144.242 3 Nd 0.49817367229721 0.61887543359118 0.38082285909081 144.242 4 Nd 0.88264918679360 0.50182632770279 0.12070176129397 144.242 5 Nd 0.75000000000000 0.25000000000000 0.50000000000000 144.242 6 Nd 0.23805257450037 0.11735081320640 0.61917714090919 144.242 7 S 0.27738836934391 0.88560166969920 0.25033992515603 32.065 8 S 0.13305975790646 0.39202147573357 0.89923598050528 32.065 9 S 0.11439833030080 0.36473825545683 0.39178669964471 32.065 10 S 0.97295155581212 0.72261163065609 0.60821330035529 32.065 11 S 0.60797852426643 0.50721450477170 0.74103828217289 32.065 12 S 0.49278549522830 0.23382377740118 0.10076401949472 32.065 13 S 0.63526174454317 0.02704844418788 0.74966007484397 32.065 14 S 0.76617622259882 0.86694024209354 0.25896171782711 32.065 -------------------------------- supercell --------------------------------- Lattice vectors: a 16.799177960000002 0.000000000000000 0.000000000000000 b 0.000000000000000 16.799177960000002 0.000000000000000 c 0.000000000000000 0.000000000000000 8.510556490000001 Atomic positions (fractional): 1 Ag 0.00000000000000 0.00000000000000 0.00000000000000 107.868 > 1 2 Ag 0.50000000000000 0.00000000000000 0.00000000000000 107.868 > 1 3 Ag 0.00000000000000 0.50000000000000 0.00000000000000 107.868 > 1 4 Ag 0.50000000000000 0.50000000000000 0.00000000000000 107.868 > 1 5 Ag 0.25000000000000 0.25000000000000 0.50000000000000 107.868 > 1 6 Ag 0.75000000000000 0.25000000000000 0.50000000000000 107.868 > 1 7 Ag 0.25000000000000 0.75000000000000 0.50000000000000 107.868 > 1 8 Ag 0.75000000000000 0.75000000000000 0.50000000000000 107.868 > 1 9 Nd 0.31503027444921 0.12461884490381 0.13188687660121 144.242 > 9 10 Nd 0.81503027444921 0.12461884490381 0.13188687660121 144.242 > 9 11 Nd 0.31503027444921 0.62461884490381 0.13188687660121 144.242 > 9 12 Nd 0.81503027444921 0.62461884490381 0.13188687660121 144.242 > 9 13 Nd 0.12538115509619 0.06503027444921 0.36811312339879 144.242 > 13 14 Nd 0.62538115509619 0.06503027444921 0.36811312339879 144.242 > 13 15 Nd 0.12538115509619 0.56503027444921 0.36811312339879 144.242 > 13 16 Nd 0.62538115509619 0.56503027444921 0.36811312339879 144.242 > 13 17 Nd 0.43496972555079 0.12538115509619 0.63188687660121 144.242 > 17 18 Nd 0.93496972555079 0.12538115509619 0.63188687660121 144.242 > 17 19 Nd 0.43496972555079 0.62538115509619 0.63188687660121 144.242 > 17 20 Nd 0.93496972555079 0.62538115509619 0.63188687660121 144.242 > 17 21 Nd 0.25000000000000 0.00000000000000 0.75000000000000 144.242 > 21 22 Nd 0.75000000000000 0.00000000000000 0.75000000000000 144.242 > 21 23 Nd 0.25000000000000 0.50000000000000 0.75000000000000 144.242 > 21 24 Nd 0.75000000000000 0.50000000000000 0.75000000000000 144.242 > 21 25 Nd 0.12461884490381 0.18496972555079 0.86811312339879 144.242 > 25 26 Nd 0.62461884490381 0.18496972555079 0.86811312339879 144.242 > 25 27 Nd 0.12461884490381 0.68496972555079 0.86811312339879 144.242 > 25 28 Nd 0.62461884490381 0.68496972555079 0.86811312339879 144.242 > 25 29 Nd 0.06503027444921 0.37461884490381 0.63188687660121 144.242 > 9 30 Nd 0.56503027444921 0.37461884490381 0.63188687660121 144.242 > 9 31 Nd 0.06503027444921 0.87461884490381 0.63188687660121 144.242 > 9 32 Nd 0.56503027444921 0.87461884490381 0.63188687660121 144.242 > 9 33 Nd 0.37538115509619 0.31503027444921 0.86811312339879 144.242 > 13 34 Nd 0.87538115509619 0.31503027444921 0.86811312339879 144.242 > 13 35 Nd 0.37538115509619 0.81503027444921 0.86811312339879 144.242 > 13 36 Nd 0.87538115509619 0.81503027444921 0.86811312339879 144.242 > 13 37 Nd 0.18496972555079 0.37538115509619 0.13188687660121 144.242 > 17 38 Nd 0.68496972555079 0.37538115509619 0.13188687660121 144.242 > 17 39 Nd 0.18496972555079 0.87538115509619 0.13188687660121 144.242 > 17 40 Nd 0.68496972555079 0.87538115509619 0.13188687660121 144.242 > 17 41 Nd 0.00000000000000 0.25000000000000 0.25000000000000 144.242 > 21 42 Nd 0.50000000000000 0.25000000000000 0.25000000000000 144.242 > 21 43 Nd 0.00000000000000 0.75000000000000 0.25000000000000 144.242 > 21 44 Nd 0.50000000000000 0.75000000000000 0.25000000000000 144.242 > 21 45 Nd 0.37461884490381 0.43496972555079 0.36811312339879 144.242 > 25 46 Nd 0.87461884490381 0.43496972555079 0.36811312339879 144.242 > 25 47 Nd 0.37461884490381 0.93496972555079 0.36811312339879 144.242 > 25 48 Nd 0.87461884490381 0.93496972555079 0.36811312339879 144.242 > 25 49 S 0.21463830637783 0.41053165620018 0.45632505694354 32.065 > 49 50 S 0.71463830637783 0.41053165620018 0.45632505694354 32.065 > 49 51 S 0.21463830637783 0.91053165620018 0.45632505694354 32.065 > 49 52 S 0.71463830637783 0.91053165620018 0.45632505694354 32.065 > 49 53 S 0.28954942458310 0.16006856566954 0.81292262656738 32.065 > 53 54 S 0.78954942458310 0.16006856566954 0.81292262656738 32.065 > 53 55 S 0.28954942458310 0.66006856566954 0.81292262656738 32.065 > 53 56 S 0.78954942458310 0.66006856566954 0.81292262656738 32.065 > 53 57 S 0.16053165620018 0.03536169362217 0.04367494305646 32.065 > 57 58 S 0.66053165620018 0.03536169362217 0.04367494305646 32.065 > 57 59 S 0.16053165620018 0.53536169362217 0.04367494305646 32.065 > 57 60 S 0.66053165620018 0.53536169362217 0.04367494305646 32.065 > 57 61 S 0.08946834379982 0.21463830637783 0.54367494305646 32.065 > 61 62 S 0.58946834379982 0.21463830637783 0.54367494305646 32.065 > 61 63 S 0.08946834379982 0.71463830637783 0.54367494305646 32.065 > 61 64 S 0.58946834379982 0.71463830637783 0.54367494305646 32.065 > 61 65 S 0.16006856566954 0.21045057541690 0.18707737343262 32.065 > 65 66 S 0.66006856566954 0.21045057541690 0.18707737343262 32.065 > 65 67 S 0.16006856566954 0.71045057541690 0.18707737343262 32.065 > 65 68 S 0.66006856566954 0.71045057541690 0.18707737343262 32.065 > 65 69 S 0.46045057541690 0.08993143433046 0.31292262656738 32.065 > 69 70 S 0.96045057541690 0.08993143433046 0.31292262656738 32.065 > 69 71 S 0.46045057541690 0.58993143433046 0.31292262656738 32.065 > 69 72 S 0.96045057541690 0.58993143433046 0.31292262656738 32.065 > 69 73 S 0.03536169362217 0.33946834379982 0.95632505694354 32.065 > 73 74 S 0.53536169362217 0.33946834379982 0.95632505694354 32.065 > 73 75 S 0.03536169362217 0.83946834379982 0.95632505694354 32.065 > 73 76 S 0.53536169362217 0.83946834379982 0.95632505694354 32.065 > 73 77 S 0.08993143433046 0.03954942458310 0.68707737343262 32.065 > 77 78 S 0.58993143433046 0.03954942458310 0.68707737343262 32.065 > 77 79 S 0.08993143433046 0.53954942458310 0.68707737343262 32.065 > 77 80 S 0.58993143433046 0.53954942458310 0.68707737343262 32.065 > 77 81 S 0.46463830637783 0.16053165620018 0.95632505694354 32.065 > 49 82 S 0.96463830637783 0.16053165620018 0.95632505694354 32.065 > 49 83 S 0.46463830637783 0.66053165620018 0.95632505694354 32.065 > 49 84 S 0.96463830637783 0.66053165620018 0.95632505694354 32.065 > 49 85 S 0.03954942458310 0.41006856566954 0.31292262656738 32.065 > 53 86 S 0.53954942458310 0.41006856566954 0.31292262656738 32.065 > 53 87 S 0.03954942458310 0.91006856566954 0.31292262656738 32.065 > 53 88 S 0.53954942458310 0.91006856566954 0.31292262656738 32.065 > 53 89 S 0.41053165620018 0.28536169362217 0.54367494305646 32.065 > 57 90 S 0.91053165620018 0.28536169362217 0.54367494305646 32.065 > 57 91 S 0.41053165620018 0.78536169362217 0.54367494305646 32.065 > 57 92 S 0.91053165620018 0.78536169362217 0.54367494305646 32.065 > 57 93 S 0.33946834379982 0.46463830637783 0.04367494305646 32.065 > 61 94 S 0.83946834379982 0.46463830637783 0.04367494305646 32.065 > 61 95 S 0.33946834379982 0.96463830637783 0.04367494305646 32.065 > 61 96 S 0.83946834379982 0.96463830637783 0.04367494305646 32.065 > 61 97 S 0.41006856566954 0.46045057541690 0.68707737343262 32.065 > 65 98 S 0.91006856566954 0.46045057541690 0.68707737343262 32.065 > 65 99 S 0.41006856566954 0.96045057541690 0.68707737343262 32.065 > 65 100 S 0.91006856566954 0.96045057541690 0.68707737343262 32.065 > 65 101 S 0.21045057541690 0.33993143433046 0.81292262656738 32.065 > 69 102 S 0.71045057541690 0.33993143433046 0.81292262656738 32.065 > 69 103 S 0.21045057541690 0.83993143433046 0.81292262656738 32.065 > 69 104 S 0.71045057541690 0.83993143433046 0.81292262656738 32.065 > 69 105 S 0.28536169362217 0.08946834379982 0.45632505694354 32.065 > 73 106 S 0.78536169362217 0.08946834379982 0.45632505694354 32.065 > 73 107 S 0.28536169362217 0.58946834379982 0.45632505694354 32.065 > 73 108 S 0.78536169362217 0.58946834379982 0.45632505694354 32.065 > 73 109 S 0.33993143433046 0.28954942458310 0.18707737343262 32.065 > 77 110 S 0.83993143433046 0.28954942458310 0.18707737343262 32.065 > 77 111 S 0.33993143433046 0.78954942458310 0.18707737343262 32.065 > 77 112 S 0.83993143433046 0.78954942458310 0.18707737343262 32.065 > 77 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.5266859 0.0000169 0.0000000 -0.0000169 9.5266859 0.0000000 0.0000000 0.0000000 9.3112299 -------------------------- Born effective charges -------------------------- 1 Ag 1.5397768 0.1208019 0.0000000 -0.1208019 1.5397768 -0.0000000 0.0000000 0.0000000 1.3210869 2 Nd 4.0214897 0.1076353 0.0344764 0.0659631 4.1491024 -0.0075212 -0.0034444 -0.0383442 4.0458128 3 Nd 4.1491024 -0.0659631 -0.0075212 -0.1076353 4.0214897 -0.0344764 -0.0383442 0.0034444 4.0458128 4 Nd 4.0214897 0.1076353 -0.0344764 0.0659631 4.1491024 0.0075212 0.0034444 0.0383442 4.0458128 5 Nd 3.8886127 0.0743906 0.0000000 -0.0743906 3.8886127 -0.0000000 0.0000000 0.0000000 4.1841581 6 Nd 4.1491024 -0.0659631 0.0075212 -0.1076353 4.0214897 0.0344764 0.0383442 -0.0034444 4.0458128 7 S -2.9980484 -0.0080936 0.2608345 0.1108897 -2.1399184 -0.3055463 0.2785789 -0.2853509 -2.9371604 8 S -2.9219940 -0.2880789 0.2391387 -0.2677938 -2.8248260 -0.0938594 0.4232200 -0.0794552 -2.4849636 9 S -2.1399184 -0.1108897 0.3055463 0.0080936 -2.9980484 0.2608345 0.2853509 0.2785789 -2.9371604 10 S -2.1399184 -0.1108897 -0.3055463 0.0080936 -2.9980484 -0.2608345 -0.2853509 -0.2785789 -2.9371604 11 S -2.8248260 0.2677938 0.0938594 0.2880789 -2.9219940 0.2391387 0.0794552 0.4232200 -2.4849636 12 S -2.9219940 -0.2880789 -0.2391387 -0.2677938 -2.8248260 0.0938594 -0.4232200 0.0794552 -2.4849636 13 S -2.9980484 -0.0080936 -0.2608345 0.1108897 -2.1399184 0.3055463 -0.2785789 0.2853509 -2.9371604 14 S -2.8248260 0.2677938 -0.0938594 0.2880789 -2.9219940 -0.2391387 -0.0794552 -0.4232200 -2.4849636 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000002 (zzy) 0.00000002 (zzy) 0.00000002 (zyz) Max drift of fc2: -0.00000000 (yy) -0.00000000 (yy) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 8 8 8 ] 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: 0.62, Number of G-points: 321, Lambda: 0.20 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/78) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| -0.000 ( 0.000 0.000 0.000) 0.000 -0.000 ( 0.000 0.000 0.000) 0.000 0.000 ( 0.000 0.000 0.000) 0.000 0.559 ( 0.000 -0.000 0.000) 0.000 1.340 ( 0.000 0.000 0.000) 0.000 1.340 ( 0.000 0.000 0.000) 0.000 2.488 ( 0.000 0.000 0.000) 0.000 2.739 ( 0.000 -0.000 0.000) 0.000 2.776 ( 0.000 0.000 0.000) 0.000 2.786 ( 0.000 -0.000 0.000) 0.000 2.786 ( 0.000 0.000 0.000) 0.000 3.236 ( 0.000 0.000 0.000) 0.000 3.449 ( 0.000 -0.000 0.000) 0.000 3.449 ( 0.000 -0.000 0.000) 0.000 3.803 ( 0.000 0.000 0.000) 0.000 3.907 ( 0.000 0.000 0.000) 0.000 4.084 ( 0.000 0.000 0.000) 0.000 4.084 ( -0.000 0.000 0.000) 0.000 4.435 ( 0.000 0.000 0.000) 0.000 4.435 ( 0.000 0.000 0.000) 0.000 4.451 ( 0.000 0.000 0.000) 0.000 5.191 ( 0.000 0.000 0.000) 0.000 6.027 ( 0.000 0.000 0.000) 0.000 6.027 ( 0.000 0.000 0.000) 0.000 6.061 ( 0.000 0.000 0.000) 0.000 6.173 ( 0.000 -0.000 0.000) 0.000 6.230 ( -0.000 -0.000 0.000) 0.000 6.230 ( 0.000 0.000 0.000) 0.000 6.735 ( 0.000 0.000 0.000) 0.000 6.909 ( 0.000 0.000 0.000) 0.000 6.909 ( 0.000 0.000 0.000) 0.000 7.117 ( 0.000 0.000 0.000) 0.000 7.378 ( 0.000 -0.000 0.000) 0.000 7.378 ( 0.000 0.000 0.000) 0.000 7.554 ( 0.000 0.000 0.000) 0.000 7.671 ( 0.000 0.000 0.000) 0.000 7.995 ( 0.000 -0.000 0.000) 0.000 8.293 ( 0.000 0.000 0.000) 0.000 8.810 ( 0.000 0.000 0.000) 0.000 8.869 ( 0.000 0.000 0.000) 0.000 8.869 ( 0.000 0.000 0.000) 0.000 9.002 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/78) ======================= q-point: ( 0.12 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.469 ( -2.221 11.842 14.295) 18.696 0.494 ( 1.901 12.881 13.905) 19.050 0.644 ( 1.181 6.650 7.381) 10.005 0.987 ( -0.727 28.090 30.132) 41.201 1.348 ( -0.969 0.502 0.672) 1.281 1.382 ( 0.854 5.119 1.413) 5.378 2.424 ( 0.031 -1.089 -5.934) 6.033 2.738 ( 0.619 -3.405 -0.003) 3.461 2.766 ( -1.219 -1.920 0.814) 2.416 2.802 ( 0.155 0.229 4.246) 4.255 2.826 ( 0.549 2.084 0.862) 2.321 3.143 ( 0.216 -8.030 -1.585) 8.187 3.417 ( 0.198 -3.869 -2.756) 4.754 3.478 ( -0.562 2.655 -2.091) 3.426 3.782 ( -0.312 -2.949 -0.206) 2.972 3.851 ( -2.038 -7.188 2.263) 7.807 4.106 ( -0.698 1.338 -1.647) 2.234 4.204 ( 1.527 5.446 -5.869) 8.151 4.372 ( 4.944 -3.850 0.406) 6.280 4.455 ( -2.002 2.545 -0.229) 3.246 4.687 ( -1.952 15.867 -1.418) 16.049 5.214 ( 0.010 0.562 2.180) 2.251 5.960 ( -1.983 -3.814 -5.638) 7.089 6.023 ( 1.772 2.411 -6.276) 6.953 6.090 ( -0.384 1.613 0.393) 1.704 6.196 ( 1.109 -0.333 -2.507) 2.761 6.243 ( -0.820 4.762 -3.883) 6.199 6.719 ( -1.023 -5.251 4.852) 7.222 6.816 ( 3.086 -1.098 4.223) 5.344 6.907 ( -0.479 -1.209 0.462) 1.380 7.079 ( 0.321 -1.827 -1.357) 2.298 7.391 ( -0.855 -0.108 5.108) 5.180 7.472 ( 0.377 6.076 3.916) 7.239 7.539 ( 0.098 5.380 -2.426) 5.902 7.666 ( -0.192 0.277 -0.079) 0.346 8.008 ( -0.026 -0.922 3.141) 3.274 8.253 ( -0.078 -5.378 0.402) 5.394 8.600 ( 0.397 -2.760 -0.510) 2.835 8.808 ( -0.720 -4.940 3.631) 6.173 8.838 ( -1.107 -2.690 -1.344) 3.204 8.960 ( 1.206 4.022 -2.815) 5.055 9.045 ( -0.234 -1.114 -1.003) 1.517 ======================= Grid point 2 (3/78) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.551 ( -0.244 -1.827 1.367) 2.295 0.905 ( 0.666 12.038 12.419) 17.309 1.046 ( 0.258 15.864 11.673) 19.698 1.319 ( 1.530 -0.044 4.238) 4.506 1.398 ( -1.888 3.275 3.118) 4.900 1.966 ( -0.662 28.206 25.834) 38.254 2.319 ( 0.170 -0.243 -6.165) 6.172 2.658 ( -0.186 -5.347 -2.240) 5.800 2.736 ( 0.061 -3.356 0.696) 3.428 2.846 ( -0.076 -2.354 0.994) 2.556 2.862 ( 1.017 1.161 0.563) 1.643 3.038 ( 0.117 -5.343 3.735) 6.520 3.280 ( 0.858 -6.160 -4.106) 7.453 3.444 ( -1.077 -1.562 -2.932) 3.493 3.715 ( -4.728 -5.697 0.592) 7.427 3.840 ( -0.267 -1.614 4.388) 4.683 4.037 ( 4.462 -3.205 -4.816) 7.306 4.196 ( -3.212 0.389 -1.309) 3.490 4.346 ( 5.172 0.153 -2.267) 5.649 4.499 ( -1.322 3.782 -0.246) 4.014 4.899 ( -1.332 13.350 -0.423) 13.423 5.252 ( 0.007 -0.480 2.194) 2.245 5.793 ( -0.148 -4.824 -6.906) 8.425 5.966 ( 0.094 3.020 -5.944) 6.668 6.115 ( 1.205 -0.117 0.265) 1.240 6.198 ( -1.459 3.332 0.604) 3.687 6.256 ( -1.133 4.463 -3.148) 5.577 6.644 ( 0.794 -8.988 0.537) 9.039 6.875 ( 2.674 0.187 -0.275) 2.695 6.896 ( 0.216 1.507 0.272) 1.547 7.068 ( 0.684 1.524 1.118) 2.010 7.475 ( -1.853 0.263 3.707) 4.153 7.510 ( -0.638 2.873 -2.926) 4.150 7.683 ( 2.145 4.030 3.326) 5.648 7.732 ( -0.746 8.636 4.994) 10.004 8.030 ( -0.202 -3.445 2.887) 4.500 8.175 ( -0.430 -5.733 2.197) 6.154 8.553 ( 0.804 1.897 -5.146) 5.543 8.745 ( -5.743 -6.892 0.487) 8.984 8.778 ( 3.751 -4.024 0.069) 5.501 8.962 ( 1.541 -1.216 -1.671) 2.578 9.010 ( -0.917 0.843 -1.869) 2.246 ======================= Grid point 3 (4/78) ======================= q-point: ( 0.38 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.540 ( -0.082 -0.872 0.226) 0.905 1.156 ( 1.305 4.417 4.679) 6.565 1.238 ( -0.210 1.534 -0.131) 1.554 1.494 ( -3.330 6.565 7.592) 10.575 1.606 ( 3.139 10.887 12.160) 16.620 2.201 ( -1.203 -2.035 -6.998) 7.386 2.496 ( -2.557 -3.057 -0.548) 4.023 2.597 ( 3.724 2.011 -0.348) 4.247 2.724 ( 0.049 3.121 6.570) 7.274 2.810 ( -0.442 -0.487 3.236) 3.302 2.911 ( 0.584 2.825 3.629) 4.636 3.060 ( -0.067 -2.613 4.342) 5.068 3.184 ( -0.200 0.654 1.239) 1.416 3.380 ( -0.411 -1.468 -1.737) 2.311 3.642 ( -4.024 -4.344 -1.597) 6.133 3.884 ( 1.268 -1.658 3.099) 3.737 3.915 ( 1.735 -2.967 -3.046) 4.592 4.167 ( 0.150 -1.440 -2.263) 2.686 4.283 ( 0.939 -0.556 -4.538) 4.667 4.552 ( -0.282 2.899 0.174) 2.918 5.036 ( -0.652 6.818 -2.086) 7.160 5.267 ( 0.131 -0.666 1.577) 1.716 5.646 ( 0.223 -3.138 -4.321) 5.345 5.965 ( 0.662 4.211 -1.374) 4.479 6.109 ( 0.986 0.093 -0.566) 1.140 6.239 ( -3.931 2.686 -2.052) 5.185 6.322 ( -0.875 2.612 3.164) 4.195 6.508 ( 2.271 -6.354 -1.286) 6.869 6.857 ( -1.000 -0.663 -0.477) 1.291 6.887 ( 3.818 -0.570 -2.601) 4.655 7.142 ( 0.724 2.601 2.769) 3.867 7.464 ( -1.413 2.335 -3.435) 4.387 7.559 ( -2.134 -0.334 2.900) 3.616 7.775 ( 1.715 2.164 3.851) 4.739 7.907 ( 2.348 2.829 -0.836) 3.771 8.032 ( -2.137 2.998 3.445) 5.042 8.179 ( -0.392 -1.016 4.985) 5.102 8.497 ( 0.380 1.210 -5.454) 5.600 8.643 ( -2.666 -8.581 1.234) 9.070 8.720 ( 1.225 -2.373 -0.559) 2.728 8.893 ( 1.132 -1.228 -3.463) 3.845 9.008 ( -0.494 0.086 -0.188) 0.535 ======================= Grid point 4 (5/78) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.535 ( -0.000 0.000 0.000) 0.000 1.219 ( 0.000 0.000 0.000) 0.000 1.236 ( -0.000 0.000 0.000) 0.000 1.613 ( -0.000 0.000 0.000) 0.000 1.898 ( 0.000 0.000 0.000) 0.000 2.032 ( 0.000 0.000 0.000) 0.000 2.456 ( -0.000 0.000 0.000) 0.000 2.535 ( 0.000 0.000 0.000) 0.000 2.759 ( -0.000 0.000 0.000) 0.000 2.859 ( 0.000 0.000 0.000) 0.000 2.981 ( -0.000 0.000 0.000) 0.000 3.063 ( 0.000 0.000 0.000) 0.000 3.337 ( -0.000 -0.000 0.000) 0.000 3.407 ( 0.000 -0.000 -0.000) 0.000 3.501 ( -0.000 0.000 0.000) 0.000 3.850 ( 0.000 -0.000 0.000) 0.000 3.915 ( 0.000 0.000 0.000) 0.000 4.116 ( -0.000 0.000 0.000) 0.000 4.244 ( 0.000 0.000 0.000) 0.000 4.577 ( 0.000 0.000 0.000) 0.000 5.062 ( -0.000 0.000 0.000) 0.000 5.277 ( 0.000 0.000 0.000) 0.000 5.589 ( -0.000 0.000 0.000) 0.000 6.007 ( -0.000 0.000 0.000) 0.000 6.104 ( -0.000 0.000 0.000) 0.000 6.242 ( -0.000 0.000 0.000) 0.000 6.338 ( 0.000 -0.000 0.000) 0.000 6.478 ( -0.000 0.000 0.000) 0.000 6.838 ( -0.000 0.000 0.000) 0.000 6.859 ( 0.000 0.000 0.000) 0.000 7.186 ( 0.000 0.000 0.000) 0.000 7.461 ( -0.000 0.000 0.000) 0.000 7.574 ( 0.000 0.000 0.000) 0.000 7.824 ( -0.000 0.000 0.000) 0.000 7.899 ( -0.000 0.000 0.000) 0.000 8.087 ( 0.000 0.000 0.000) 0.000 8.261 ( -0.000 0.000 0.000) 0.000 8.449 ( -0.000 0.000 0.000) 0.000 8.564 ( 0.000 0.000 0.000) 0.000 8.701 ( -0.000 0.000 0.000) 0.000 8.854 ( -0.000 0.000 0.000) 0.000 9.006 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 10 (6/78) ======================= q-point: ( 0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.562 ( -2.078 -2.446 2.572) 4.113 0.862 ( 12.625 7.293 15.153) 21.028 0.873 ( 6.844 13.233 13.625) 20.189 1.318 ( -1.187 0.073 4.237) 4.401 1.395 ( 3.535 1.747 2.974) 4.939 1.712 ( 17.002 16.717 31.265) 39.320 2.322 ( -0.437 -0.351 -6.742) 6.765 2.704 ( -2.875 -3.042 -0.966) 4.296 2.753 ( -1.376 -1.679 -0.729) 2.289 2.847 ( 0.275 1.393 1.101) 1.796 2.870 ( -0.696 -1.000 1.822) 2.191 3.089 ( -4.765 -4.677 2.309) 7.065 3.329 ( -5.548 -4.386 -2.599) 7.535 3.441 ( 0.169 -1.097 -4.493) 4.628 3.754 ( -1.956 -5.833 0.595) 6.181 3.844 ( -3.303 -3.048 3.293) 5.572 4.103 ( -3.512 3.195 -3.991) 6.202 4.155 ( 5.627 -0.045 -2.836) 6.301 4.356 ( -2.575 1.036 0.026) 2.776 4.512 ( 5.295 5.469 -2.642) 8.058 4.747 ( 7.443 5.419 3.550) 9.867 5.256 ( -0.094 -0.122 2.956) 2.960 5.852 ( -3.141 -3.301 -5.981) 7.519 5.919 ( 0.279 0.465 -6.617) 6.639 6.123 ( 0.449 1.989 -0.182) 2.047 6.171 ( 2.126 -0.109 0.377) 2.162 6.220 ( 3.212 2.999 -2.325) 4.972 6.718 ( -6.180 -7.177 1.308) 9.561 6.822 ( -1.435 1.648 0.690) 2.291 6.948 ( 1.665 2.370 0.626) 2.963 7.050 ( 0.205 0.710 -1.208) 1.416 7.456 ( 4.233 3.275 -5.069) 7.371 7.532 ( 3.105 -1.931 5.990) 7.018 7.582 ( 0.002 5.507 5.300) 7.643 7.695 ( 2.291 1.646 2.723) 3.921 8.061 ( -0.568 -0.684 3.928) 4.027 8.230 ( -3.810 -4.328 1.146) 5.879 8.529 ( 0.355 1.272 -6.727) 6.856 8.753 ( -3.419 -5.130 -0.960) 6.239 8.867 ( 0.640 0.521 -1.771) 1.954 8.944 ( -0.250 1.056 0.234) 1.110 9.019 ( -1.982 -2.521 -0.647) 3.271 ======================= Grid point 11 (7/78) ======================= q-point: ( 0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.547 ( -1.605 -1.826 0.526) 2.487 1.137 ( 4.782 4.475 6.935) 9.539 1.182 ( 2.718 6.830 4.639) 8.692 1.400 ( 0.003 2.905 8.090) 8.596 1.560 ( 7.722 7.642 11.491) 15.814 2.208 ( -0.080 -0.598 -4.417) 4.458 2.374 ( 3.328 13.129 13.252) 18.948 2.625 ( 1.223 -3.160 -0.978) 3.527 2.741 ( -2.711 -2.145 -0.647) 3.518 2.790 ( -1.753 -0.835 1.486) 2.445 2.897 ( 1.599 1.883 1.038) 2.680 3.107 ( -2.579 -5.131 7.355) 9.331 3.202 ( -3.044 -4.847 -2.991) 6.458 3.378 ( -2.624 -0.932 -1.921) 3.383 3.650 ( -3.497 -6.768 1.217) 7.714 3.884 ( -3.292 -0.706 3.009) 4.515 4.015 ( 3.763 -2.539 -7.506) 8.772 4.131 ( -2.149 0.891 -1.456) 2.744 4.347 ( 1.685 -0.082 -3.254) 3.666 4.551 ( 6.461 3.559 -0.284) 7.382 4.905 ( 1.084 8.483 1.684) 8.716 5.284 ( -0.524 -1.549 2.632) 3.098 5.713 ( -0.577 -5.251 -3.471) 6.321 5.882 ( -2.496 3.747 -2.039) 4.942 6.124 ( -0.523 -0.137 -0.599) 0.807 6.178 ( 2.074 1.491 -1.631) 3.031 6.287 ( 2.649 3.374 4.087) 5.925 6.598 ( -4.121 -6.555 -2.536) 8.148 6.835 ( -2.199 -0.171 -0.091) 2.207 6.971 ( 3.065 0.139 -1.912) 3.615 7.104 ( 3.323 5.425 2.111) 6.703 7.404 ( 2.569 4.404 -7.914) 9.414 7.572 ( 1.098 -2.772 4.519) 5.414 7.761 ( 0.615 4.237 4.130) 5.948 7.799 ( -0.203 6.985 4.047) 8.075 8.065 ( 1.487 -3.933 1.154) 4.360 8.205 ( -1.700 -3.283 4.353) 5.711 8.469 ( -0.032 3.262 -6.212) 7.016 8.664 ( -4.788 -5.653 0.214) 7.412 8.810 ( 2.104 -2.403 -3.027) 4.400 8.932 ( 1.031 -1.437 -3.598) 4.009 8.986 ( -2.823 -0.792 1.310) 3.212 ======================= Grid point 12 (8/78) ======================= q-point: ( 0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( -1.281 -0.947 0.280) 1.618 1.215 ( 0.422 0.703 0.945) 1.251 1.245 ( 1.128 0.531 -0.058) 1.248 1.611 ( 4.484 4.217 7.934) 10.042 1.882 ( 6.817 7.704 12.709) 16.351 2.085 ( 0.086 -4.597 -6.581) 8.029 2.433 ( -2.744 -0.703 -2.290) 3.643 2.569 ( -0.121 -2.627 -5.836) 6.401 2.635 ( -7.399 1.452 -3.488) 8.308 2.888 ( -3.783 -1.862 0.311) 4.228 3.002 ( 3.085 -0.158 3.645) 4.778 3.090 ( -1.610 -4.868 1.869) 5.457 3.260 ( -0.025 5.903 6.397) 8.704 3.371 ( 1.536 3.558 3.986) 5.559 3.597 ( 0.970 -3.868 -1.081) 4.132 3.856 ( -0.007 -1.237 -3.837) 4.031 3.889 ( -4.530 -4.684 -0.453) 6.532 4.096 ( -2.793 -0.633 -3.718) 4.693 4.310 ( 5.067 0.645 -0.024) 5.108 4.600 ( 5.071 1.442 1.182) 5.403 5.021 ( 0.043 5.003 0.724) 5.055 5.294 ( -0.600 -2.429 2.608) 3.614 5.618 ( -0.120 -3.828 0.452) 3.856 5.953 ( -3.414 4.021 1.801) 5.574 6.107 ( -0.744 -1.497 0.300) 1.699 6.182 ( -0.153 2.416 -1.044) 2.636 6.375 ( 1.989 -0.574 2.126) 2.967 6.500 ( -0.987 -1.815 0.104) 2.069 6.835 ( -1.740 0.115 0.129) 1.749 6.906 ( 3.244 -2.494 -3.001) 5.074 7.190 ( 4.811 3.367 -1.587) 6.083 7.404 ( -0.126 5.834 -1.682) 6.072 7.583 ( 0.346 -1.143 1.369) 1.816 7.846 ( 1.189 0.552 1.406) 1.922 7.884 ( -1.224 1.827 -2.108) 3.047 8.068 ( 1.978 1.185 1.876) 2.972 8.242 ( -0.331 0.809 3.544) 3.650 8.444 ( 0.324 2.291 -2.616) 3.492 8.588 ( -4.562 -6.025 0.443) 7.570 8.724 ( 1.616 -1.975 -2.961) 3.909 8.865 ( 0.611 -0.816 -1.767) 2.040 8.994 ( -1.685 -0.028 0.439) 1.742 ======================= Grid point 13 (9/78) ======================= q-point: (-0.50 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.527 ( -1.218 -0.293 0.136) 1.260 1.205 ( 0.727 -1.861 -1.527) 2.515 1.248 ( 0.446 0.030 0.496) 0.668 1.661 ( 6.828 -4.623 -1.760) 8.432 1.787 ( 3.149 -12.094 -9.744) 15.847 2.185 ( 2.731 3.744 9.616) 10.675 2.447 ( -0.448 4.251 0.057) 4.275 2.506 ( -4.541 3.256 -1.491) 5.783 2.639 ( -6.557 3.818 -1.861) 7.813 2.846 ( -3.983 -1.712 -1.031) 4.457 2.964 ( 1.888 -2.452 -4.855) 5.757 3.064 ( 1.589 -1.215 -1.258) 2.363 3.244 ( -2.845 -5.482 -4.390) 7.578 3.409 ( 4.239 -5.494 -4.395) 8.214 3.605 ( 1.558 5.785 4.446) 7.461 3.801 ( -7.559 -2.337 -2.405) 8.269 3.887 ( 2.038 3.125 2.463) 4.470 4.082 ( -4.298 2.432 1.620) 5.198 4.349 ( 5.829 0.477 2.751) 6.463 4.620 ( 5.066 -1.128 1.304) 5.351 5.091 ( 0.011 0.448 2.998) 3.032 5.277 ( -0.853 -3.346 0.856) 3.557 5.625 ( -0.161 -0.723 5.061) 5.115 5.978 ( -4.812 -2.678 1.235) 5.644 6.110 ( 0.361 -0.688 1.375) 1.579 6.250 ( -2.047 6.302 0.954) 6.695 6.361 ( 3.812 -2.027 1.383) 4.533 6.483 ( 1.224 -3.241 -0.608) 3.517 6.825 ( -3.528 0.114 -0.620) 3.583 6.883 ( 2.948 0.442 2.028) 3.605 7.167 ( 3.004 0.804 -4.727) 5.658 7.477 ( 0.411 2.060 1.482) 2.571 7.592 ( 3.191 1.908 -0.868) 3.819 7.785 ( -1.471 -2.043 -4.361) 5.035 7.899 ( -0.425 -0.730 0.814) 1.173 8.066 ( -0.188 -0.206 -2.430) 2.446 8.252 ( 2.322 -4.825 -3.562) 6.431 8.479 ( -2.580 3.539 3.233) 5.443 8.541 ( 0.357 2.007 -0.330) 2.065 8.692 ( -0.186 1.629 -1.582) 2.279 8.868 ( -0.092 0.762 1.995) 2.137 9.004 ( -1.123 0.009 1.052) 1.539 ======================= Grid point 14 (10/78) ======================= q-point: (-0.38 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( -1.316 0.238 -0.468) 1.417 1.100 ( 4.199 -6.883 -4.765) 9.366 1.251 ( 1.301 -2.385 0.092) 2.718 1.378 ( 3.121 -13.964 -10.855) 17.960 1.547 ( 7.752 -7.125 -4.356) 11.395 2.302 ( 0.373 -0.589 4.227) 4.284 2.406 ( 2.454 -15.221 -13.369) 20.406 2.569 ( 0.235 6.295 1.302) 6.433 2.660 ( -1.003 2.217 0.820) 2.567 2.789 ( -2.901 0.930 -1.257) 3.295 2.851 ( -0.293 1.646 -3.233) 3.640 2.975 ( -1.261 0.128 -5.171) 5.324 3.185 ( -2.376 1.223 2.722) 3.814 3.389 ( -4.028 1.674 2.298) 4.931 3.661 ( -2.875 4.629 -4.972) 7.376 3.803 ( -3.715 -0.356 2.327) 4.398 3.955 ( 2.618 5.216 0.692) 5.877 4.174 ( -1.883 2.904 3.288) 4.774 4.374 ( 4.006 -1.857 1.135) 4.559 4.611 ( 6.892 -2.553 1.545) 7.510 5.077 ( -1.032 -9.257 2.718) 9.703 5.243 ( -0.492 -0.097 -1.188) 1.289 5.739 ( -0.391 2.039 8.606) 8.853 5.982 ( -3.648 -2.742 5.506) 7.152 6.114 ( 1.156 -0.329 0.523) 1.311 6.279 ( 0.848 -2.594 -2.091) 3.438 6.371 ( 3.782 -4.858 4.410) 7.573 6.467 ( -2.061 6.684 -1.011) 7.067 6.830 ( -3.574 0.027 0.397) 3.596 6.930 ( 2.972 1.181 1.523) 3.542 7.094 ( 2.041 -1.130 -4.221) 4.823 7.502 ( 1.788 1.154 -0.576) 2.204 7.583 ( 3.762 -1.794 -1.864) 4.565 7.698 ( -0.819 -1.024 -3.265) 3.518 7.860 ( -3.176 -7.467 -1.153) 8.196 8.011 ( 1.393 -0.099 -2.551) 2.908 8.114 ( 0.992 0.331 -5.148) 5.253 8.548 ( -2.174 1.395 1.116) 2.814 8.635 ( -1.401 5.809 1.574) 6.180 8.717 ( 0.384 5.503 -2.027) 5.877 8.926 ( 0.329 1.222 3.073) 3.323 9.027 ( -0.874 -0.731 2.853) 3.072 ======================= Grid point 15 (11/78) ======================= q-point: (-0.25 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.512 ( -1.060 -0.339 -1.784) 2.103 0.859 ( 12.713 -12.681 -7.062) 19.295 0.926 ( 8.244 -18.601 -9.005) 22.250 1.279 ( 1.322 -1.396 -1.093) 2.212 1.420 ( 4.522 -4.144 -1.511) 6.317 1.742 ( 12.643 -32.445 -15.636) 38.171 2.395 ( -0.931 1.650 4.568) 4.945 2.650 ( -2.785 4.418 -0.274) 5.230 2.736 ( -0.934 2.616 0.797) 2.890 2.802 ( -0.043 0.933 -2.514) 2.682 2.827 ( -0.342 1.383 -2.793) 3.136 2.989 ( -3.564 6.424 0.359) 7.355 3.280 ( -5.459 4.939 2.412) 7.747 3.491 ( -3.546 3.672 4.859) 7.047 3.670 ( -4.051 6.412 -4.395) 8.766 3.783 ( -4.402 -2.241 -1.171) 5.077 4.085 ( 1.147 6.752 3.192) 7.556 4.246 ( 1.397 0.216 2.663) 3.015 4.326 ( 2.400 -2.038 -2.046) 3.755 4.596 ( 10.123 -1.781 1.274) 10.357 4.921 ( -2.341 -14.989 1.794) 15.276 5.224 ( 0.090 -0.166 -1.509) 1.520 5.914 ( -1.703 2.941 9.082) 9.697 6.031 ( -1.536 -2.447 4.765) 5.573 6.130 ( 2.267 1.529 0.804) 2.850 6.200 ( 1.750 -3.373 -0.376) 3.818 6.350 ( 1.709 -5.975 3.761) 7.265 6.557 ( -3.506 7.824 -3.953) 9.441 6.823 ( -1.036 -1.311 -0.255) 1.690 6.942 ( 3.677 -0.236 -0.760) 3.762 7.043 ( 0.938 1.024 -1.342) 1.931 7.469 ( 6.077 -2.150 -3.920) 7.544 7.531 ( -1.483 -2.091 0.137) 2.567 7.636 ( 0.522 -5.165 -1.734) 5.473 7.696 ( 0.458 -5.168 -1.172) 5.319 7.987 ( 0.604 1.364 -3.194) 3.525 8.134 ( -2.848 6.341 -1.058) 7.031 8.575 ( -0.130 1.615 -0.743) 1.782 8.705 ( -3.653 3.634 -0.736) 5.205 8.779 ( -2.883 4.838 -1.632) 5.864 8.983 ( 2.647 0.782 2.750) 3.896 9.060 ( -0.682 -1.601 3.451) 3.865 ======================= Grid point 16 (12/78) ======================= q-point: (-0.12 0.12 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.437 ( 8.028 -7.347 -0.000) 10.882 0.548 ( 15.195 -16.766 -0.000) 22.627 0.649 ( 12.669 -9.006 -0.000) 15.543 0.959 ( 28.055 -30.319 -0.000) 41.308 1.359 ( -0.079 -3.092 -0.000) 3.093 1.389 ( 4.042 -1.142 -0.000) 4.200 2.464 ( -1.393 1.537 0.000) 2.074 2.706 ( -2.060 3.498 0.000) 4.059 2.742 ( -1.149 -0.108 0.000) 1.154 2.778 ( -1.907 -0.305 0.000) 1.931 2.831 ( 2.056 0.376 -0.000) 2.090 3.103 ( -5.682 6.644 0.000) 8.743 3.371 ( -5.823 4.351 0.000) 7.269 3.562 ( 3.381 -1.750 -0.000) 3.807 3.714 ( -7.810 3.842 0.000) 8.704 3.777 ( -7.492 4.421 0.000) 8.699 4.178 ( -0.501 -6.340 -0.000) 6.360 4.220 ( 0.602 4.878 0.000) 4.915 4.353 ( 2.930 4.742 0.000) 5.574 4.629 ( 16.163 5.095 -0.000) 16.947 4.689 ( -5.622 -18.706 -0.000) 19.533 5.203 ( 0.652 -0.621 -0.000) 0.900 6.009 ( -6.097 -2.689 0.000) 6.664 6.046 ( -0.520 2.021 0.000) 2.086 6.163 ( 3.106 -1.527 -0.000) 3.462 6.207 ( 2.116 4.369 0.000) 4.854 6.300 ( 2.395 -4.171 -0.000) 4.810 6.580 ( -1.350 3.342 0.000) 3.605 6.798 ( 4.033 -1.005 -0.000) 4.156 6.926 ( 1.883 -0.973 -0.000) 2.119 7.069 ( -1.657 2.370 0.000) 2.891 7.384 ( 1.534 -4.383 -0.000) 4.643 7.460 ( 6.219 -3.618 -0.000) 7.195 7.583 ( 0.645 -1.365 -0.000) 1.510 7.663 ( -0.319 -0.261 0.000) 0.412 7.977 ( -0.941 0.919 0.000) 1.315 8.214 ( -4.353 4.572 0.000) 6.313 8.563 ( 0.609 -1.021 -0.000) 1.189 8.749 ( -4.044 3.243 0.000) 5.184 8.808 ( -4.846 1.872 0.000) 5.195 9.022 ( 2.293 0.445 -0.000) 2.336 9.064 ( 0.668 -1.658 -0.000) 1.788 ======================= Grid point 18 (13/78) ======================= q-point: ( 0.12 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.549 ( -1.773 -1.645 0.416) 2.454 1.111 ( 3.607 4.422 7.159) 9.155 1.202 ( 6.405 2.650 3.880) 7.944 1.411 ( 5.597 0.319 11.892) 13.147 1.545 ( 5.477 7.838 8.207) 12.601 2.224 ( -0.104 -0.100 -5.738) 5.740 2.369 ( 14.057 3.244 14.104) 20.175 2.634 ( -4.059 2.338 -1.107) 4.814 2.716 ( -1.405 -3.056 1.999) 3.912 2.798 ( -2.619 -3.041 -2.540) 4.749 2.894 ( 2.048 2.048 3.926) 4.879 3.111 ( -4.984 -2.638 7.161) 9.115 3.206 ( -4.493 -2.753 -2.028) 5.646 3.367 ( -0.951 -2.472 -3.039) 4.031 3.740 ( -1.278 -5.613 -2.035) 6.105 3.816 ( -4.259 -0.698 0.997) 4.429 4.009 ( -3.344 2.795 -0.336) 4.372 4.138 ( 0.257 -2.681 -5.382) 6.019 4.342 ( 0.127 2.863 -0.165) 2.871 4.540 ( 3.413 6.097 -1.350) 7.117 4.916 ( 8.934 1.132 0.817) 9.043 5.285 ( -1.566 -0.539 2.586) 3.071 5.710 ( -5.432 -0.513 -3.177) 6.314 5.875 ( 3.187 -2.489 -2.490) 4.749 6.107 ( -0.560 0.249 -0.364) 0.713 6.229 ( 4.563 1.063 -1.878) 5.047 6.291 ( 4.205 2.977 4.396) 6.772 6.583 ( -9.089 -4.843 -2.321) 10.557 6.823 ( 0.098 -1.520 -0.013) 1.523 6.926 ( -1.954 3.508 -2.261) 4.609 7.107 ( 4.157 2.651 3.265) 5.913 7.433 ( 6.146 2.442 -7.633) 10.100 7.607 ( -1.214 2.574 2.885) 4.052 7.706 ( 3.433 -1.044 5.086) 6.224 7.804 ( 4.853 0.255 3.910) 6.238 8.079 ( -2.907 0.848 2.221) 3.756 8.214 ( -2.639 -1.372 4.081) 5.050 8.449 ( 2.575 0.275 -6.830) 7.304 8.687 ( -3.452 -4.809 -1.214) 6.043 8.816 ( -2.949 1.778 -1.518) 3.764 8.905 ( -2.522 0.689 -3.188) 4.124 9.000 ( -0.243 -2.179 0.406) 2.230 ======================= Grid point 19 (14/78) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.529 ( -1.584 -1.583 0.396) 2.274 1.209 ( 0.755 1.272 1.645) 2.212 1.246 ( 0.764 1.106 -0.060) 1.345 1.644 ( 8.540 3.892 12.657) 15.757 1.845 ( 4.972 10.726 11.289) 16.347 2.139 ( 0.491 -1.640 -4.411) 4.732 2.384 ( -2.510 -0.746 -5.020) 5.662 2.572 ( -4.492 -2.743 -6.579) 8.425 2.627 ( -1.462 -7.399 -2.068) 7.820 2.822 ( -3.039 1.451 -0.855) 3.474 3.058 ( 1.935 -0.858 5.986) 6.349 3.103 ( -5.296 -3.561 0.200) 6.385 3.234 ( 3.540 2.279 9.298) 10.207 3.351 ( 2.665 2.316 2.408) 4.274 3.630 ( -2.261 -3.578 0.077) 4.233 3.806 ( -4.867 -0.814 -1.993) 5.321 3.963 ( -1.048 -1.810 -5.445) 5.833 4.082 ( 0.868 -1.132 -1.313) 1.939 4.333 ( 0.375 -0.271 -1.088) 1.182 4.641 ( 4.491 6.031 1.234) 7.620 4.964 ( 3.360 3.412 1.032) 4.899 5.311 ( -1.969 -1.890 3.514) 4.449 5.670 ( -2.859 -3.502 1.019) 4.634 5.859 ( -0.512 0.707 2.197) 2.364 6.107 ( -0.758 -0.025 -0.088) 0.764 6.210 ( 3.964 -0.855 -0.676) 4.111 6.397 ( 1.503 1.405 4.551) 4.994 6.483 ( -4.148 -1.515 -2.681) 5.166 6.815 ( -1.052 -0.798 0.220) 1.338 6.926 ( -1.566 1.602 -2.556) 3.399 7.235 ( 6.346 5.210 4.105) 9.179 7.352 ( 5.727 3.480 -8.067) 10.488 7.612 ( -0.223 -0.988 -0.739) 1.254 7.798 ( -1.104 1.856 2.505) 3.308 7.862 ( 2.651 1.885 1.364) 3.527 8.109 ( 0.450 0.115 2.031) 2.084 8.246 ( -0.107 -2.228 2.630) 3.449 8.391 ( 1.051 3.995 -4.543) 6.141 8.610 ( -3.674 -4.782 0.640) 6.064 8.761 ( -1.376 -2.147 -3.651) 4.454 8.883 ( -0.879 0.316 -2.596) 2.759 8.974 ( -0.985 -1.522 0.907) 2.027 ======================= Grid point 20 (15/78) ======================= q-point: ( 0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( -1.647 -1.156 0.483) 2.069 1.228 ( 0.981 0.061 -0.027) 0.984 1.253 ( 0.256 0.307 -0.080) 0.407 1.817 ( 8.445 -0.579 4.472) 9.574 1.993 ( 3.505 -5.746 -5.676) 8.805 2.162 ( 1.643 6.039 10.007) 11.802 2.317 ( -6.909 3.006 -6.068) 9.674 2.432 ( -1.000 -1.582 -2.850) 3.410 2.548 ( -2.422 -1.074 0.437) 2.685 2.781 ( -5.915 -1.212 -2.949) 6.720 3.015 ( -1.653 -4.808 -2.198) 5.539 3.088 ( -1.035 0.323 0.234) 1.109 3.248 ( -0.932 -2.201 -2.216) 3.259 3.505 ( -1.519 2.891 0.411) 3.292 3.594 ( 3.963 -1.007 -3.063) 5.109 3.799 ( -0.528 -2.467 0.761) 2.635 3.902 ( 0.809 -2.141 3.828) 4.460 3.982 ( -2.116 0.089 -4.062) 4.581 4.368 ( -0.299 2.289 2.384) 3.318 4.727 ( 7.481 1.536 2.736) 8.112 5.044 ( -0.084 4.158 1.761) 4.517 5.321 ( -2.082 -4.324 3.402) 5.883 5.656 ( -0.575 -3.607 5.435) 6.549 5.903 ( -5.923 -0.196 1.521) 6.119 6.116 ( -0.150 0.599 1.861) 1.961 6.202 ( 2.888 -0.071 0.859) 3.014 6.436 ( 3.303 0.378 1.342) 3.586 6.503 ( -2.455 0.160 3.289) 4.107 6.778 ( -2.580 -0.870 -3.103) 4.128 6.923 ( 1.393 -0.136 1.139) 1.805 7.234 ( 8.508 1.433 -6.450) 10.773 7.428 ( 1.636 6.028 3.264) 7.047 7.595 ( 0.749 1.704 -1.844) 2.620 7.778 ( -2.493 -2.406 -3.464) 4.899 7.897 ( 0.990 1.881 -0.788) 2.268 8.121 ( 4.814 -1.559 -2.242) 5.535 8.258 ( -2.106 2.834 1.276) 3.754 8.413 ( -0.714 2.460 -1.505) 2.971 8.553 ( -2.161 -4.204 0.558) 4.760 8.677 ( -0.814 -0.620 -3.778) 3.914 8.866 ( 0.303 -0.226 1.714) 1.755 8.981 ( -1.364 -0.041 1.393) 1.951 ======================= Grid point 21 (16/78) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.507 ( -1.646 -0.718 0.178) 1.805 1.208 ( 2.316 -1.893 -1.135) 3.199 1.260 ( 0.294 0.366 0.357) 0.590 1.681 ( 6.113 -13.060 -7.229) 16.130 1.802 ( 8.636 -8.785 -3.656) 12.850 2.279 ( -3.367 1.714 1.078) 3.929 2.363 ( -5.441 7.490 -1.005) 9.312 2.482 ( 1.215 4.606 2.566) 5.411 2.614 ( -1.310 3.476 5.442) 6.589 2.744 ( -4.777 1.441 -1.912) 5.343 2.882 ( 0.012 -3.615 -7.466) 8.296 3.053 ( 2.797 -3.499 -5.445) 7.051 3.185 ( -2.243 -3.846 1.431) 4.677 3.384 ( 1.837 -7.669 -4.688) 9.174 3.524 ( -7.534 0.147 -5.068) 9.081 3.766 ( -1.308 -1.153 3.634) 4.031 3.919 ( -0.396 4.695 -3.004) 5.588 4.093 ( 0.522 5.507 4.812) 7.332 4.421 ( 0.089 0.018 1.532) 1.535 4.773 ( 10.130 -0.729 2.820) 10.540 5.115 ( -1.840 0.892 1.748) 2.690 5.269 ( -2.356 -6.198 0.660) 6.664 5.728 ( -0.186 -1.327 8.875) 8.976 5.931 ( -6.501 -0.657 4.803) 8.109 6.148 ( 1.169 -0.319 0.697) 1.398 6.242 ( 1.291 2.871 1.585) 3.525 6.464 ( 4.474 -0.518 0.952) 4.604 6.509 ( 1.575 -4.608 2.690) 5.563 6.752 ( -4.433 1.568 -0.514) 4.730 6.950 ( 2.072 1.147 1.224) 2.666 7.167 ( 6.591 0.260 -4.376) 7.915 7.503 ( 1.167 1.087 -0.630) 1.715 7.626 ( 1.395 4.610 -1.006) 4.921 7.682 ( -0.837 -1.521 -4.202) 4.546 7.879 ( -1.369 -1.372 -2.246) 2.967 8.035 ( 2.686 -1.969 -3.717) 4.991 8.246 ( 3.396 -7.318 -2.071) 8.329 8.424 ( -4.923 4.494 -0.367) 6.676 8.552 ( -2.481 3.937 -1.038) 4.768 8.647 ( -0.864 2.580 -2.601) 3.764 8.927 ( 1.345 0.834 5.168) 5.405 9.011 ( -1.299 0.131 2.410) 2.741 ======================= Grid point 22 (17/78) ======================= q-point: (-0.38 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.499 ( -1.152 -0.249 -0.244) 1.204 1.132 ( 5.994 -5.266 -2.027) 8.232 1.262 ( 1.373 -2.300 -1.368) 3.007 1.356 ( 8.817 -13.486 -4.782) 16.807 1.617 ( 7.241 -9.089 -2.547) 11.897 2.317 ( 2.805 -5.977 -0.758) 6.646 2.371 ( 5.197 -3.082 -2.721) 6.626 2.546 ( -2.076 1.022 -0.894) 2.480 2.674 ( -1.184 -0.279 -0.698) 1.402 2.737 ( -2.340 4.678 -1.562) 5.459 2.808 ( 1.150 2.378 1.186) 2.896 2.901 ( -0.055 -1.546 -2.980) 3.358 3.176 ( -2.113 0.073 0.391) 2.150 3.316 ( -10.718 0.335 2.460) 11.002 3.501 ( -5.483 6.216 -4.429) 9.397 3.777 ( -3.726 -3.231 0.554) 4.963 3.995 ( 1.193 8.214 -0.101) 8.301 4.217 ( 0.073 4.326 2.453) 4.974 4.404 ( 0.997 -3.150 -0.496) 3.341 4.792 ( 12.691 -0.736 1.601) 12.813 5.069 ( -3.729 -10.755 1.213) 11.448 5.213 ( -1.172 0.288 -1.132) 1.654 5.855 ( -2.112 0.245 8.336) 8.603 6.016 ( -3.862 0.239 5.531) 6.750 6.134 ( 0.693 -0.591 -1.045) 1.386 6.303 ( 4.349 0.132 2.980) 5.274 6.428 ( 3.172 -0.281 -2.684) 4.165 6.499 ( 1.948 -3.519 3.178) 5.126 6.775 ( -4.099 1.456 -0.219) 4.355 6.980 ( 2.641 1.527 -0.359) 3.071 7.115 ( 6.605 -1.289 -1.480) 6.890 7.493 ( -3.149 0.867 -1.459) 3.577 7.602 ( 7.080 -0.659 -2.944) 7.696 7.670 ( 0.839 1.819 -1.506) 2.506 7.784 ( -3.571 -6.970 -1.943) 8.069 8.000 ( 0.087 2.121 -1.037) 2.362 8.086 ( 4.134 -6.470 -2.506) 8.077 8.499 ( -3.714 4.849 0.146) 6.110 8.589 ( -5.922 3.928 -2.674) 7.593 8.667 ( -2.049 3.382 -1.135) 4.114 9.014 ( 3.021 1.005 3.594) 4.801 9.051 ( -1.674 0.160 2.775) 3.244 ======================= Grid point 23 (18/78) ======================= q-point: (-0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.494 ( 0.025 0.052 0.000) 0.058 0.990 ( 12.372 -11.686 -0.000) 17.019 1.050 ( 13.493 -11.921 -0.000) 18.005 1.300 ( 1.478 -0.236 -0.000) 1.497 1.468 ( 3.586 -8.586 -0.000) 9.305 1.931 ( 26.328 -26.132 -0.000) 37.095 2.409 ( -1.515 2.521 0.000) 2.941 2.594 ( -4.110 5.024 0.000) 6.491 2.717 ( -3.338 0.164 0.000) 3.342 2.733 ( -3.255 1.069 0.000) 3.426 2.843 ( 3.152 2.660 -0.000) 4.124 2.946 ( -2.143 5.448 0.000) 5.854 3.208 ( -5.462 3.900 0.000) 6.711 3.404 ( -12.156 7.242 0.000) 14.150 3.574 ( -4.530 7.339 0.000) 8.625 3.704 ( -3.248 -5.846 -0.000) 6.688 4.108 ( -0.768 5.627 0.000) 5.679 4.305 ( -0.362 2.013 0.000) 2.045 4.330 ( 2.772 -2.683 -0.000) 3.857 4.813 ( 15.285 1.933 -0.000) 15.407 4.878 ( -3.410 -14.833 -0.000) 15.220 5.212 ( -0.177 0.365 0.000) 0.406 5.928 ( -5.444 -0.427 0.000) 5.461 6.044 ( -0.059 -0.747 -0.000) 0.749 6.149 ( -0.507 3.177 0.000) 3.217 6.303 ( 7.519 -3.900 -0.000) 8.470 6.398 ( 2.984 -2.995 -0.000) 4.228 6.502 ( -0.793 3.261 0.000) 3.356 6.796 ( -2.804 1.996 0.000) 3.442 6.987 ( 2.888 0.187 -0.000) 2.894 7.081 ( 4.959 -1.987 -0.000) 5.342 7.479 ( -0.226 -2.190 -0.000) 2.202 7.585 ( 6.035 0.627 -0.000) 6.068 7.631 ( 3.757 -4.852 -0.000) 6.136 7.682 ( -1.915 -2.517 -0.000) 3.163 7.979 ( 2.164 -2.133 -0.000) 3.038 8.073 ( -3.882 4.511 0.000) 5.952 8.547 ( -4.097 0.422 0.000) 4.119 8.615 ( -6.365 3.968 0.000) 7.501 8.706 ( -3.088 3.021 0.000) 4.320 9.042 ( 0.212 -0.452 -0.000) 0.500 9.086 ( 1.198 0.615 -0.000) 1.346 ======================= Grid point 24 (19/78) ======================= q-point: (-0.12 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( 0.420 0.845 1.583) 1.843 0.865 ( 15.691 -12.085 7.529) 21.188 0.948 ( 16.626 -8.364 8.202) 20.339 1.290 ( 2.799 -1.826 2.208) 4.005 1.379 ( 1.888 -4.248 1.924) 5.031 1.741 ( 31.266 -12.442 14.549) 36.661 2.399 ( -1.176 0.820 -4.682) 4.896 2.658 ( -4.523 3.181 -0.763) 5.582 2.714 ( -3.209 0.633 0.460) 3.303 2.787 ( -2.242 0.156 4.972) 5.456 2.868 ( 2.108 -0.103 0.412) 2.151 3.006 ( -4.864 3.362 -1.131) 6.020 3.283 ( -5.286 6.376 -1.264) 8.378 3.463 ( -5.805 3.614 -5.122) 8.544 3.641 ( -7.862 2.996 0.232) 8.417 3.723 ( -2.329 2.843 5.963) 7.004 4.152 ( -2.182 2.214 -2.391) 3.922 4.203 ( 0.469 -5.922 -1.576) 6.146 4.395 ( 2.504 3.625 -0.132) 4.407 4.617 ( 0.301 -14.619 -2.569) 14.846 4.869 ( 15.204 3.697 -0.341) 15.651 5.226 ( 0.373 -0.072 1.467) 1.515 5.874 ( -4.533 0.815 -5.400) 7.097 6.033 ( 1.176 1.982 -4.222) 4.810 6.145 ( 1.041 -1.791 -1.711) 2.687 6.231 ( 3.782 -1.502 -2.971) 5.038 6.315 ( 3.240 -2.297 -3.841) 5.525 6.595 ( -4.103 3.374 3.091) 6.146 6.836 ( -0.392 3.150 0.141) 3.178 6.970 ( 3.115 -4.519 0.789) 5.545 7.065 ( 0.827 -1.135 1.186) 1.839 7.434 ( 1.519 -4.485 2.831) 5.517 7.559 ( 1.641 -0.797 -1.752) 2.529 7.649 ( 10.605 0.892 3.187) 11.110 7.670 ( -0.047 -1.483 2.431) 2.848 7.988 ( -1.196 -0.696 3.195) 3.482 8.135 ( -6.097 2.790 0.431) 6.719 8.569 ( -4.166 0.377 2.942) 5.114 8.666 ( -5.432 3.930 -1.538) 6.879 8.770 ( -3.903 1.849 3.129) 5.333 9.006 ( -1.259 -2.068 -1.894) 3.074 9.058 ( 2.863 0.649 -4.463) 5.342 ======================= Grid point 26 (20/78) ======================= q-point: ( 0.12 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.532 ( -0.951 -1.285 0.180) 1.609 1.207 ( 1.372 0.787 2.056) 2.594 1.241 ( 0.182 0.520 -0.217) 0.592 1.685 ( 0.981 7.215 6.767) 9.940 1.787 ( 9.477 2.709 12.051) 15.569 2.115 ( -3.647 1.624 -6.942) 8.008 2.437 ( 1.514 -3.770 -4.219) 5.857 2.522 ( -3.611 -1.369 -3.285) 5.070 2.730 ( -0.354 -5.049 -0.473) 5.084 2.803 ( 0.401 -2.813 0.042) 2.842 3.032 ( -3.464 1.247 1.343) 3.919 3.088 ( -2.389 -0.850 2.487) 3.552 3.268 ( 2.944 -1.199 5.891) 6.694 3.387 ( 7.336 4.019 5.756) 10.154 3.596 ( -5.895 1.486 -7.489) 9.646 3.806 ( -0.016 -4.454 -0.288) 4.463 3.922 ( -6.720 -4.148 -2.736) 8.358 4.098 ( 1.041 1.145 1.641) 2.256 4.333 ( -0.650 3.614 -0.454) 3.700 4.577 ( 2.486 4.934 -0.107) 5.526 5.018 ( 4.872 -0.070 -0.460) 4.894 5.295 ( -2.329 -0.631 2.850) 3.735 5.623 ( -3.925 0.248 1.116) 4.088 5.935 ( 3.953 -3.939 2.209) 6.001 6.097 ( -0.490 -0.208 0.002) 0.532 6.267 ( 2.716 1.719 -0.873) 3.331 6.364 ( -4.393 -0.398 0.299) 4.421 6.462 ( 0.407 -0.517 -0.017) 0.658 6.832 ( 0.478 -1.594 0.296) 1.691 6.868 ( -0.810 2.378 -0.816) 2.641 7.208 ( 2.074 4.610 2.483) 5.632 7.429 ( 5.492 0.998 -4.394) 7.104 7.586 ( -1.448 0.676 -2.558) 3.016 7.817 ( 1.859 -0.498 4.047) 4.482 7.886 ( 1.433 -0.011 0.458) 1.504 8.083 ( -0.430 0.281 1.048) 1.167 8.256 ( 1.408 2.092 2.536) 3.576 8.411 ( 3.016 -1.105 -4.360) 5.416 8.599 ( -6.262 -3.628 -1.300) 7.353 8.744 ( -3.210 0.542 -0.872) 3.370 8.847 ( 0.632 1.175 -1.273) 1.844 8.999 ( -0.333 -1.655 0.045) 1.688 ======================= Grid point 27 (21/78) ======================= q-point: ( 0.25 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.515 ( -1.201 -1.609 0.471) 2.062 1.236 ( 0.389 0.915 0.396) 1.070 1.246 ( 0.484 0.394 0.005) 0.624 1.869 ( -3.137 6.938 1.900) 7.848 1.979 ( 1.045 5.529 0.905) 5.699 2.061 ( -1.890 0.689 0.133) 2.016 2.319 ( 1.390 -4.375 -2.849) 5.402 2.480 ( 4.271 0.030 0.684) 4.326 2.608 ( 1.007 -8.051 -0.676) 8.141 2.743 ( -3.244 -3.703 -1.819) 5.248 3.019 ( -5.720 -1.931 -0.307) 6.045 3.069 ( -0.088 -0.589 -2.639) 2.706 3.265 ( -0.597 -0.743 -2.425) 2.605 3.472 ( -1.511 -0.854 -3.269) 3.701 3.604 ( -0.110 4.258 -2.183) 4.786 3.768 ( -6.703 -1.825 1.082) 7.031 3.839 ( 2.712 2.038 1.489) 3.704 4.153 ( 5.468 -5.495 2.893) 8.274 4.313 ( -1.609 0.689 -0.353) 1.785 4.716 ( 1.419 8.789 2.807) 9.334 5.030 ( 3.116 0.489 1.606) 3.539 5.325 ( -3.734 -2.152 3.564) 5.592 5.666 ( -3.145 -0.748 4.821) 5.804 5.899 ( 0.124 -5.601 2.177) 6.011 6.107 ( -0.275 0.200 1.812) 1.844 6.264 ( 2.004 -1.324 1.614) 2.894 6.396 ( -2.265 4.429 1.571) 5.217 6.478 ( 0.278 0.505 1.095) 1.238 6.779 ( -0.681 -2.237 -3.076) 3.864 6.928 ( 1.463 1.511 2.943) 3.617 7.306 ( 2.307 4.805 -4.875) 7.223 7.398 ( 7.106 3.095 2.077) 8.024 7.550 ( -2.385 1.583 -3.815) 4.770 7.834 ( 1.644 -4.816 1.467) 5.296 7.881 ( 1.232 2.354 -3.112) 4.092 8.115 ( -2.080 3.577 0.230) 4.144 8.273 ( 4.228 -1.196 -2.805) 5.212 8.364 ( -0.420 2.483 -1.893) 3.151 8.538 ( -6.325 -3.041 -0.344) 7.026 8.703 ( 0.834 -2.284 -2.302) 3.348 8.869 ( 1.080 1.339 1.020) 2.000 8.982 ( -0.582 -1.884 2.108) 2.887 ======================= Grid point 28 (22/78) ======================= q-point: (-0.62 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.499 ( -1.457 -1.415 0.407) 2.072 1.247 ( 1.430 0.065 -0.219) 1.448 1.254 ( 0.146 0.838 0.107) 0.857 1.863 ( -1.236 -2.911 -5.277) 6.152 1.963 ( -6.572 -1.436 -6.549) 9.389 2.131 ( 2.662 4.517 1.661) 5.499 2.276 ( 2.105 0.736 1.676) 2.790 2.496 ( 2.874 -2.450 0.909) 3.885 2.588 ( 3.274 1.398 6.813) 7.687 2.668 ( -4.153 -1.680 -1.120) 4.618 2.932 ( -1.971 -4.647 -4.300) 6.631 3.043 ( -2.324 0.994 -2.653) 3.665 3.207 ( -0.482 0.208 -3.444) 3.484 3.376 ( -3.850 -1.667 -4.961) 6.498 3.607 ( 0.970 -1.160 -1.772) 2.330 3.734 ( -11.835 2.161 -3.092) 12.422 3.877 ( 4.995 -7.028 -0.667) 8.648 4.087 ( 6.525 0.750 2.451) 7.010 4.387 ( -1.597 2.667 3.115) 4.400 4.869 ( 4.668 5.192 3.123) 7.648 5.070 ( 0.744 1.143 1.850) 2.298 5.308 ( -5.023 -5.351 1.125) 7.425 5.748 ( -1.268 -0.584 7.870) 7.993 5.866 ( -2.939 -3.449 4.076) 6.095 6.146 ( 0.054 0.531 1.743) 1.822 6.287 ( 4.193 -0.387 3.178) 5.275 6.497 ( -1.756 -0.364 1.159) 2.135 6.527 ( 0.546 4.137 5.542) 6.938 6.698 ( -1.146 -1.007 -3.426) 3.750 6.972 ( 1.893 -0.327 1.922) 2.718 7.254 ( 5.448 1.323 -4.775) 7.364 7.504 ( -1.187 0.529 -3.044) 3.310 7.533 ( 1.431 5.954 0.773) 6.172 7.740 ( 2.426 -3.985 -2.795) 5.438 7.869 ( 0.379 1.733 -3.437) 3.868 8.134 ( 2.561 -1.057 -3.967) 4.838 8.232 ( -1.619 3.434 -0.312) 3.809 8.387 ( -1.069 2.323 -1.352) 2.892 8.486 ( -5.099 -4.076 -0.355) 6.538 8.617 ( 1.604 -0.339 -5.027) 5.288 8.930 ( 1.271 1.521 4.210) 4.653 9.006 ( -0.216 -1.219 3.808) 4.005 ======================= Grid point 30 (23/78) ======================= q-point: (-0.50 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( -1.228 -0.626 0.114) 1.383 1.235 ( 2.456 -1.190 -0.384) 2.756 1.267 ( 0.334 0.559 0.006) 0.651 1.682 ( 5.948 -10.629 -4.946) 13.146 1.803 ( -1.216 -5.678 -4.166) 7.146 2.252 ( 0.461 5.912 2.265) 6.348 2.332 ( -1.723 3.278 1.067) 3.854 2.505 ( -0.464 3.078 0.527) 3.157 2.635 ( -2.930 0.238 0.165) 2.944 2.758 ( 2.180 3.170 4.336) 5.797 2.791 ( 1.854 -2.678 -4.289) 5.385 2.983 ( -3.277 -2.638 -3.308) 5.351 3.176 ( -1.392 -1.335 -0.938) 2.145 3.328 ( -3.373 1.908 -2.024) 4.372 3.413 ( 6.363 -13.996 -3.828) 15.844 3.745 ( -8.483 -0.564 -0.330) 8.508 3.843 ( -1.508 7.577 -0.873) 7.775 4.160 ( 1.373 3.445 0.711) 3.776 4.440 ( 0.235 -0.328 1.445) 1.501 4.957 ( 9.095 2.030 1.804) 9.492 5.106 ( -1.831 -0.687 1.445) 2.432 5.212 ( -4.581 -5.796 -1.299) 7.501 5.853 ( -0.116 -1.568 7.242) 7.411 5.927 ( -4.030 1.703 4.904) 6.572 6.157 ( 0.251 -0.804 0.035) 0.843 6.344 ( 5.369 1.472 3.242) 6.442 6.493 ( -0.743 -1.630 0.324) 1.820 6.586 ( 3.212 -1.817 0.516) 3.726 6.702 ( -2.762 1.088 1.717) 3.430 6.991 ( 1.964 0.870 0.660) 2.247 7.221 ( 5.479 0.318 -1.589) 5.714 7.435 ( -3.903 -0.313 -4.217) 5.754 7.612 ( 0.107 3.020 -0.160) 3.026 7.675 ( 2.776 1.304 -2.855) 4.190 7.831 ( 0.959 -1.574 -2.021) 2.735 8.037 ( 3.928 -3.269 -2.562) 5.716 8.292 ( 1.469 -4.161 1.035) 4.532 8.347 ( -3.333 0.186 -0.492) 3.374 8.447 ( -4.193 4.189 -3.362) 6.814 8.587 ( -2.397 3.052 -2.464) 4.597 9.016 ( -0.215 1.796 2.886) 3.406 9.045 ( 1.181 -0.659 3.467) 3.722 ======================= Grid point 31 (24/78) ======================= q-point: (-0.38 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.485 ( -0.435 0.404 0.000) 0.594 1.199 ( 4.264 -3.111 -0.000) 5.278 1.269 ( 0.718 -0.322 -0.000) 0.787 1.469 ( 10.962 -11.338 -0.000) 15.771 1.676 ( 4.022 -7.908 -0.000) 8.872 2.329 ( -2.358 -0.113 0.000) 2.361 2.396 ( -2.235 6.070 0.000) 6.469 2.593 ( 6.890 -2.148 -0.000) 7.217 2.622 ( -2.300 1.926 0.000) 3.000 2.668 ( -0.249 -1.329 -0.000) 1.352 2.866 ( 0.015 -0.342 -0.000) 0.343 2.906 ( 2.914 -0.298 -0.000) 2.929 3.162 ( -7.588 1.969 0.000) 7.840 3.189 ( 5.261 -5.997 -0.000) 7.977 3.405 ( -4.095 5.726 0.000) 7.040 3.713 ( -4.856 -2.694 0.000) 5.553 3.987 ( -1.838 9.945 0.000) 10.114 4.209 ( -2.686 3.356 0.000) 4.299 4.423 ( 1.358 -3.242 -0.000) 3.515 4.997 ( 10.552 0.201 -0.000) 10.553 5.020 ( -1.732 -9.098 -0.000) 9.261 5.181 ( -1.755 1.690 0.000) 2.437 5.887 ( -2.047 -1.695 0.000) 2.658 6.010 ( -2.157 3.324 0.000) 3.963 6.136 ( 1.166 -0.970 -0.000) 1.516 6.416 ( 3.724 3.678 -0.000) 5.234 6.456 ( 1.754 -3.436 -0.000) 3.858 6.548 ( 3.712 -4.169 -0.000) 5.583 6.713 ( -3.677 0.399 0.000) 3.698 7.011 ( 1.753 0.937 -0.000) 1.988 7.199 ( 4.648 -2.230 -0.000) 5.155 7.417 ( -3.670 2.481 0.000) 4.430 7.639 ( -2.366 1.278 0.000) 2.689 7.689 ( 2.465 3.010 0.000) 3.891 7.754 ( 4.761 -6.197 -0.000) 7.814 7.994 ( 1.028 0.102 -0.000) 1.033 8.155 ( 6.628 -9.039 -0.000) 11.209 8.409 ( -10.569 2.712 0.000) 10.911 8.487 ( -1.286 4.776 0.000) 4.946 8.615 ( -3.752 3.145 0.000) 4.895 9.039 ( -1.632 -0.793 0.000) 1.814 9.089 ( 1.711 1.706 -0.000) 2.416 ======================= Grid point 32 (25/78) ======================= q-point: (-0.25 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.499 ( 0.240 1.165 0.185) 1.204 1.156 ( 5.804 -3.997 1.897) 7.298 1.263 ( 4.480 -2.640 2.384) 5.721 1.360 ( 11.023 -6.970 3.370) 13.470 1.566 ( 6.832 -10.083 4.151) 12.867 2.268 ( 3.307 -4.574 -0.219) 5.649 2.461 ( 12.760 -5.291 3.465) 14.242 2.522 ( -4.586 1.353 0.055) 4.782 2.644 ( -2.794 2.750 -0.355) 3.936 2.742 ( -2.788 0.065 4.849) 5.594 2.877 ( -0.283 2.315 1.289) 2.665 2.920 ( 1.905 3.814 -2.999) 5.213 3.153 ( -2.583 0.909 0.161) 2.743 3.265 ( -1.564 8.212 0.047) 8.360 3.484 ( -6.747 3.794 0.398) 7.751 3.695 ( -2.007 -1.125 3.018) 3.795 4.075 ( -2.919 2.102 -0.753) 3.675 4.275 ( -0.840 2.980 -0.953) 3.239 4.360 ( 0.275 -1.315 -0.829) 1.579 4.816 ( -1.065 -12.544 -2.391) 12.814 5.034 ( 12.198 2.322 -0.624) 12.432 5.216 ( -0.141 1.495 1.230) 1.941 5.818 ( -2.224 -0.507 -5.618) 6.063 6.013 ( 0.105 3.046 -5.251) 6.071 6.144 ( 0.706 1.235 -0.114) 1.427 6.351 ( 3.849 -3.783 -3.659) 6.520 6.415 ( 3.052 -4.616 -3.998) 6.827 6.513 ( -0.837 1.248 1.156) 1.896 6.750 ( -3.631 3.267 1.033) 4.992 7.022 ( 0.406 -0.672 0.782) 1.108 7.164 ( 4.585 -3.455 1.402) 5.910 7.464 ( -1.968 1.772 0.427) 2.682 7.608 ( -2.696 -6.044 -0.887) 6.677 7.691 ( 2.054 -1.945 4.232) 5.090 7.787 ( 8.995 4.028 3.388) 10.422 8.013 ( -1.439 0.423 0.478) 1.575 8.069 ( 4.706 -4.270 2.652) 6.886 8.433 ( -10.107 1.189 1.409) 10.274 8.559 ( -3.928 2.584 0.685) 4.752 8.685 ( -2.295 3.670 2.390) 4.945 9.004 ( -2.327 -1.685 -2.067) 3.539 9.079 ( 1.753 1.376 -4.235) 4.785 ======================= Grid point 33 (26/78) ======================= q-point: (-0.12 0.38 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.523 ( -0.164 1.306 0.418) 1.381 1.136 ( 6.545 -4.929 4.384) 9.292 1.245 ( 5.538 -2.343 0.929) 6.085 1.374 ( 8.836 -1.496 6.812) 11.257 1.529 ( 9.092 -7.432 8.949) 14.764 2.250 ( 1.703 1.049 -0.785) 2.149 2.423 ( 10.269 -3.645 5.254) 12.097 2.576 ( -1.235 -0.385 4.312) 4.502 2.683 ( -1.371 1.382 -0.038) 1.948 2.781 ( -4.182 0.878 0.018) 4.273 2.906 ( 1.689 -1.007 1.526) 2.489 2.974 ( -0.436 2.279 3.465) 4.170 3.181 ( -2.444 3.545 -2.416) 4.937 3.356 ( -2.852 4.349 -0.562) 5.231 3.556 ( -3.314 5.538 1.035) 6.536 3.780 ( -2.474 2.528 5.614) 6.636 4.042 ( -5.779 -2.551 -3.550) 7.246 4.198 ( 2.644 -2.871 -3.154) 5.018 4.394 ( -0.546 1.868 -2.659) 3.295 4.602 ( 1.275 -9.483 -1.462) 9.680 5.048 ( 9.307 2.012 -1.975) 9.724 5.249 ( 0.849 0.364 1.045) 1.395 5.731 ( -2.474 0.471 -6.471) 6.943 5.983 ( 2.781 3.586 -4.683) 6.521 6.140 ( 0.516 -0.450 -1.493) 1.642 6.255 ( 3.626 -2.045 -2.739) 4.983 6.307 ( 2.399 -1.991 -1.158) 3.326 6.536 ( -5.070 0.584 -0.646) 5.144 6.818 ( -1.661 3.445 0.638) 3.877 6.992 ( -0.437 -3.688 -1.288) 3.931 7.138 ( 3.484 -4.327 3.165) 6.394 7.481 ( -0.560 -1.399 2.335) 2.779 7.522 ( -0.248 -0.042 -3.012) 3.023 7.738 ( 1.889 -1.730 4.851) 5.486 7.897 ( 11.711 2.864 3.683) 12.606 7.994 ( -2.547 -2.740 0.576) 3.784 8.103 ( -0.586 0.020 4.620) 4.657 8.519 ( -10.267 4.514 3.572) 11.771 8.567 ( -0.681 1.877 -3.560) 4.082 8.754 ( -3.727 -0.858 1.977) 4.305 8.946 ( -2.518 -1.004 -2.151) 3.460 9.025 ( 1.942 0.953 -4.396) 4.899 ======================= Grid point 36 (27/78) ======================= q-point: ( 0.12 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.525 ( -0.316 -1.252 0.094) 1.294 1.216 ( -1.212 0.774 -0.815) 1.653 1.252 ( 0.632 0.838 0.745) 1.288 1.630 ( -9.507 5.804 -3.767) 11.759 1.837 ( -9.451 5.182 -10.137) 14.796 2.121 ( 5.944 -0.901 8.812) 10.667 2.402 ( 2.811 -2.869 -1.750) 4.381 2.567 ( 6.296 0.300 2.735) 6.871 2.723 ( -0.251 -5.725 0.192) 5.734 2.792 ( 0.014 -3.050 -2.838) 4.166 2.963 ( -1.987 0.966 -2.690) 3.481 3.063 ( -1.140 0.029 -2.535) 2.779 3.261 ( -5.681 -1.337 -5.314) 7.893 3.358 ( -4.659 2.370 -3.644) 6.372 3.571 ( -0.197 -2.077 -0.866) 2.259 3.793 ( 3.198 -2.834 -1.486) 4.524 3.898 ( 3.683 -1.475 3.729) 5.445 4.168 ( -0.624 2.750 5.025) 5.762 4.334 ( 0.447 1.387 2.086) 2.545 4.600 ( 0.262 5.612 0.348) 5.629 5.070 ( 0.409 -0.887 2.129) 2.343 5.287 ( -3.293 -0.434 1.310) 3.570 5.631 ( -0.797 0.245 4.812) 4.883 5.988 ( -1.628 -4.558 1.034) 4.949 6.109 ( 0.391 -0.796 2.367) 2.528 6.252 ( -3.358 0.491 2.240) 4.066 6.335 ( 1.296 2.179 -1.245) 2.824 6.478 ( 0.932 0.371 0.009) 1.003 6.817 ( 0.645 -2.415 -1.574) 2.954 6.926 ( 2.175 3.031 4.154) 5.583 7.217 ( -0.815 5.871 -2.280) 6.351 7.467 ( 1.710 -0.436 1.634) 2.405 7.521 ( 0.485 -0.610 -4.118) 4.191 7.830 ( -1.378 2.463 -2.793) 3.970 7.922 ( 1.244 -1.047 2.316) 2.829 8.060 ( -1.425 0.002 -2.523) 2.898 8.246 ( -6.572 2.211 -3.839) 7.926 8.410 ( 6.798 -3.557 -1.798) 7.880 8.535 ( 0.179 -2.377 0.205) 2.393 8.726 ( 1.058 1.380 0.151) 1.746 8.878 ( 2.136 0.622 1.902) 2.927 9.000 ( -0.697 -1.460 1.460) 2.180 ======================= Grid point 37 (28/78) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( -0.745 -1.630 0.234) 1.807 1.222 ( -1.598 1.459 -0.558) 2.235 1.270 ( 1.257 0.251 0.354) 1.330 1.662 ( -13.868 8.201 -6.703) 17.450 1.785 ( -8.969 6.053 -7.937) 13.419 2.201 ( 3.667 -1.471 4.215) 5.777 2.374 ( 7.774 -1.379 1.825) 8.103 2.596 ( 2.612 -2.047 -0.594) 3.372 2.637 ( 2.356 -1.762 0.707) 3.026 2.719 ( 1.471 -5.920 2.337) 6.533 2.927 ( -3.971 -1.971 -2.060) 4.888 3.000 ( -1.436 2.841 -6.296) 7.055 3.174 ( -2.450 -0.688 -5.439) 6.005 3.368 ( -8.604 3.106 -0.842) 9.186 3.449 ( -2.769 -5.776 -3.376) 7.241 3.712 ( 1.274 -2.485 -2.621) 3.830 3.988 ( 6.178 2.474 2.399) 7.074 4.262 ( 2.855 -8.014 -0.936) 8.559 4.307 ( -0.395 3.907 4.812) 6.211 4.769 ( 0.248 10.704 2.947) 11.105 5.095 ( -0.109 -1.003 2.829) 3.004 5.279 ( -5.847 -2.619 -0.052) 6.407 5.718 ( -0.864 0.431 6.235) 6.309 5.934 ( -0.727 -6.327 4.673) 7.899 6.141 ( -0.231 -0.216 1.949) 1.974 6.319 ( 0.050 1.369 3.758) 4.000 6.410 ( -3.247 5.326 3.902) 7.358 6.490 ( 1.314 1.118 0.430) 1.778 6.738 ( 1.549 -3.296 -2.753) 4.565 7.001 ( 1.923 0.777 2.030) 2.902 7.251 ( -1.251 3.970 -3.829) 5.656 7.464 ( 0.721 0.247 -3.027) 3.121 7.528 ( 3.637 3.408 2.715) 5.676 7.802 ( -1.283 2.183 -5.880) 6.402 7.879 ( 1.009 -5.428 -0.381) 5.534 8.053 ( -3.171 3.614 -2.797) 5.562 8.229 ( -9.320 2.558 -3.021) 10.126 8.326 ( 7.848 -1.042 -3.173) 8.529 8.509 ( 2.082 -2.109 0.437) 2.995 8.694 ( 2.603 -2.860 -3.263) 5.060 8.930 ( 2.279 1.755 2.902) 4.085 9.025 ( -0.742 -1.687 4.826) 5.166 ======================= Grid point 38 (29/78) ======================= q-point: ( 0.38 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( -0.633 -1.208 0.117) 1.369 1.241 ( -1.315 1.526 -0.134) 2.019 1.271 ( 0.956 0.068 -0.214) 0.982 1.676 ( -10.807 6.634 -5.487) 13.817 1.770 ( -5.057 2.168 -4.041) 6.826 2.248 ( 3.994 0.958 3.854) 5.633 2.347 ( 4.953 -3.237 -0.758) 5.965 2.538 ( 3.962 -3.245 -0.269) 5.128 2.631 ( -1.580 -2.944 1.834) 3.812 2.736 ( 1.743 2.195 2.224) 3.578 2.861 ( -0.694 -2.667 -1.288) 3.042 2.953 ( -2.956 -0.810 -3.568) 4.704 3.115 ( -0.431 3.869 -3.644) 5.333 3.333 ( 0.848 -4.097 -1.237) 4.363 3.431 ( -15.410 7.127 -1.531) 17.047 3.653 ( 4.488 -1.764 -2.028) 5.231 3.944 ( 4.167 -10.209 -0.318) 11.032 4.167 ( 3.605 -0.442 -0.640) 3.688 4.419 ( -0.452 2.838 2.424) 3.760 4.953 ( 2.432 8.812 1.939) 9.345 5.114 ( -0.876 -1.395 2.126) 2.689 5.206 ( -5.997 -4.522 -2.034) 7.781 5.829 ( -0.764 2.176 5.584) 6.041 5.940 ( 0.898 -4.630 5.898) 7.552 6.155 ( -0.908 0.273 0.250) 0.981 6.400 ( 3.027 1.441 3.869) 5.119 6.463 ( -3.586 -1.428 0.589) 3.905 6.605 ( -3.230 5.864 3.693) 7.646 6.659 ( 3.367 -1.276 -1.861) 4.053 7.018 ( 0.921 -0.733 0.596) 1.319 7.247 ( -0.102 2.097 -1.927) 2.850 7.408 ( -0.122 -1.568 -3.140) 3.512 7.599 ( 3.110 2.098 -0.044) 3.752 7.720 ( 1.708 -2.134 -4.033) 4.872 7.830 ( -1.826 1.040 -1.099) 2.371 8.059 ( -4.928 2.507 -2.349) 6.007 8.244 ( 0.529 2.093 -0.051) 2.159 8.300 ( -0.986 2.670 -1.966) 3.459 8.477 ( 1.694 -3.167 -0.267) 3.602 8.581 ( 3.228 -3.401 -3.655) 5.945 8.998 ( 1.456 1.680 2.271) 3.178 9.070 ( -0.184 -1.519 3.985) 4.269 ======================= Grid point 39 (30/78) ======================= q-point: ( 0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.477 ( 0.000 -0.000 -0.000) 0.000 1.253 ( 0.000 -0.000 -0.000) 0.000 1.271 ( 0.000 -0.000 -0.000) 0.000 1.707 ( 0.000 -0.000 -0.000) 0.000 1.729 ( -0.000 0.000 0.000) 0.000 2.290 ( 0.000 -0.000 -0.000) 0.000 2.326 ( 0.000 -0.000 -0.000) 0.000 2.501 ( 0.000 0.000 -0.000) 0.000 2.618 ( 0.000 -0.000 -0.000) 0.000 2.788 ( 0.000 0.000 0.000) 0.000 2.808 ( 0.000 -0.000 -0.000) 0.000 2.918 ( 0.000 -0.000 -0.000) 0.000 3.137 ( 0.000 -0.000 -0.000) 0.000 3.292 ( -0.000 -0.000 -0.000) 0.000 3.546 ( -0.000 0.000 0.000) 0.000 3.560 ( 0.000 -0.000 -0.000) 0.000 3.836 ( 0.000 -0.000 -0.000) 0.000 4.169 ( 0.000 -0.000 -0.000) 0.000 4.457 ( 0.000 -0.000 -0.000) 0.000 5.079 ( -0.000 -0.000 -0.000) 0.000 5.102 ( 0.000 0.000 -0.000) 0.000 5.125 ( -0.000 -0.000 0.000) 0.000 5.904 ( 0.000 0.000 -0.000) 0.000 5.943 ( 0.000 -0.000 -0.000) 0.000 6.160 ( 0.000 -0.000 -0.000) 0.000 6.441 ( 0.000 -0.000 -0.000) 0.000 6.456 ( -0.000 -0.000 0.000) 0.000 6.615 ( -0.000 -0.000 -0.000) 0.000 6.705 ( 0.000 -0.000 -0.000) 0.000 7.013 ( 0.000 -0.000 -0.000) 0.000 7.255 ( 0.000 -0.000 -0.000) 0.000 7.361 ( 0.000 -0.000 -0.000) 0.000 7.606 ( 0.000 -0.000 -0.000) 0.000 7.669 ( 0.000 -0.000 -0.000) 0.000 7.838 ( 0.000 -0.000 -0.000) 0.000 8.063 ( 0.000 -0.000 -0.000) 0.000 8.250 ( 0.000 -0.000 -0.000) 0.000 8.374 ( 0.000 -0.000 -0.000) 0.000 8.383 ( -0.000 0.000 0.000) 0.000 8.536 ( 0.000 -0.000 -0.000) 0.000 9.030 ( 0.000 -0.000 -0.000) 0.000 9.089 ( 0.000 -0.000 -0.000) 0.000 ======================= Grid point 78 (31/78) ======================= q-point: ( 0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( -1.110 -1.236 0.821) 1.853 1.112 ( 4.207 6.797 5.003) 9.430 1.208 ( 10.815 9.127 6.130) 15.422 1.320 ( 1.914 3.207 4.788) 6.072 1.552 ( 8.695 6.926 6.570) 12.913 2.228 ( 11.753 8.356 9.835) 17.455 2.338 ( 4.509 7.130 1.310) 8.538 2.613 ( -2.444 -3.611 1.724) 4.689 2.682 ( -3.012 -2.536 -0.771) 4.013 2.791 ( -3.421 -1.289 -2.982) 4.718 2.878 ( -1.445 0.368 3.074) 3.417 2.964 ( -3.131 -3.438 4.794) 6.679 3.185 ( -3.150 -3.395 -1.700) 4.933 3.330 ( -4.865 -6.452 -1.564) 8.231 3.620 ( -1.208 -8.420 1.419) 8.624 3.770 ( -2.567 -1.800 3.067) 4.386 4.069 ( -3.361 1.464 -1.810) 4.089 4.213 ( 0.167 1.392 -4.863) 5.061 4.365 ( 0.635 -0.170 -0.045) 0.659 4.708 ( 5.691 8.184 -4.995) 11.149 4.921 ( 6.787 3.436 2.190) 7.916 5.246 ( -0.691 -0.630 1.699) 1.939 5.759 ( -2.428 -2.663 -6.563) 7.487 5.920 ( -0.589 -0.540 -6.545) 6.594 6.134 ( -0.308 0.707 -1.028) 1.285 6.252 ( 3.836 2.751 -0.149) 4.723 6.326 ( 5.206 2.295 -2.778) 6.331 6.543 ( -5.551 -2.261 -0.077) 5.995 6.802 ( -1.851 -1.917 0.170) 2.670 6.999 ( -1.064 2.515 -0.751) 2.832 7.117 ( 2.930 5.195 2.810) 6.593 7.510 ( 0.609 -0.984 0.222) 1.178 7.601 ( 7.291 -0.436 -0.484) 7.320 7.683 ( -0.689 7.101 3.445) 7.923 7.756 ( 2.518 2.311 4.785) 5.880 8.045 ( -0.765 -0.180 2.484) 2.605 8.117 ( -1.180 -2.536 4.007) 4.887 8.530 ( -1.806 -1.829 -2.795) 3.797 8.621 ( -1.665 -5.929 -1.196) 6.274 8.797 ( -4.407 -3.591 4.597) 7.310 8.962 ( -1.113 2.429 -4.497) 5.231 8.995 ( 0.804 -1.398 -3.377) 3.742 ======================= Grid point 79 (32/78) ======================= q-point: ( 0.25 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( -1.547 -0.695 0.241) 1.713 1.210 ( 1.279 1.734 1.277) 2.505 1.267 ( 0.578 0.493 -0.725) 1.050 1.590 ( 9.850 10.671 9.447) 17.324 1.811 ( 7.591 7.940 11.457) 15.872 2.181 ( 0.445 -3.011 -5.391) 6.191 2.439 ( -0.932 -2.688 -2.530) 3.807 2.566 ( -7.492 -1.264 -3.246) 8.262 2.634 ( -2.499 -3.036 -4.674) 6.108 2.785 ( -4.526 -2.886 2.839) 6.072 2.937 ( -3.363 -2.132 3.634) 5.391 3.074 ( 4.164 2.249 5.493) 7.251 3.177 ( 3.484 6.915 6.788) 10.297 3.316 ( -1.099 1.626 4.173) 4.611 3.547 ( -0.904 -4.139 3.435) 5.454 3.766 ( -6.369 -2.719 0.816) 6.973 4.025 ( 3.914 -4.204 -4.399) 7.235 4.164 ( 0.531 3.608 -6.338) 7.312 4.329 ( -2.671 -2.345 -0.475) 3.586 4.715 ( 9.047 2.118 -2.583) 9.644 5.017 ( 0.033 4.817 -0.308) 4.827 5.259 ( -0.747 -0.358 1.349) 1.584 5.642 ( -0.737 -2.181 -4.186) 4.778 5.872 ( -4.840 1.813 -1.019) 5.268 6.117 ( 0.384 -0.494 -1.624) 1.741 6.242 ( 2.889 1.148 -3.617) 4.769 6.363 ( 1.671 1.677 2.154) 3.201 6.498 ( -0.501 -1.255 -1.592) 2.087 6.790 ( -2.398 -1.034 1.444) 2.984 6.978 ( -0.543 -0.808 -3.469) 3.603 7.258 ( 4.874 5.368 4.086) 8.322 7.487 ( 3.281 0.874 -5.006) 6.048 7.554 ( 2.405 -3.329 2.931) 5.045 7.820 ( -1.408 3.165 2.085) 4.044 7.870 ( -1.634 3.057 1.399) 3.737 8.080 ( 3.861 1.721 3.948) 5.784 8.182 ( 1.551 2.202 3.917) 4.754 8.469 ( -2.694 -3.577 -0.288) 4.487 8.522 ( -1.536 -3.861 -1.146) 4.310 8.773 ( -0.965 -3.086 -0.623) 3.293 8.912 ( 0.481 -1.757 -3.507) 3.952 8.952 ( -2.938 0.856 -0.981) 3.214 ======================= Grid point 80 (33/78) ======================= q-point: ( 0.38 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.502 ( -1.674 -0.003 0.049) 1.675 1.232 ( 1.158 0.239 -0.154) 1.192 1.254 ( 0.579 -0.619 -0.311) 0.903 1.799 ( 10.007 3.448 0.849) 10.618 1.988 ( 6.133 -7.325 -6.947) 11.812 2.080 ( 1.107 3.923 8.660) 9.571 2.384 ( -3.552 -1.099 2.074) 4.257 2.486 ( -4.530 0.624 -4.579) 6.471 2.572 ( -5.844 2.242 -2.049) 6.586 2.761 ( -6.781 -2.153 1.398) 7.251 2.951 ( -4.619 0.219 0.698) 4.676 3.100 ( 1.565 0.416 0.429) 1.675 3.265 ( 0.390 -0.678 -1.497) 1.689 3.529 ( 2.023 4.414 6.152) 7.837 3.610 ( 4.628 0.074 -0.629) 4.671 3.707 ( -6.132 -4.763 -2.295) 8.096 3.871 ( 4.826 -0.332 1.228) 4.991 4.108 ( 0.217 2.208 -6.426) 6.798 4.335 ( -2.888 -0.330 3.187) 4.314 4.710 ( 8.936 -0.489 0.222) 8.952 5.051 ( -0.953 -0.202 0.997) 1.394 5.266 ( -0.668 0.006 -0.430) 0.795 5.590 ( -0.199 0.381 -0.545) 0.694 5.887 ( -6.669 -0.764 -0.520) 6.733 6.099 ( 0.765 0.114 0.951) 1.226 6.229 ( 0.253 2.699 -1.150) 2.944 6.387 ( 1.088 -1.916 1.183) 2.501 6.485 ( 1.363 -0.023 0.614) 1.495 6.800 ( -2.389 -0.081 -0.207) 2.399 6.911 ( 1.538 -1.032 -1.223) 2.219 7.319 ( 7.930 -0.386 -3.349) 8.617 7.458 ( 0.532 1.717 1.472) 2.323 7.595 ( 1.478 0.498 4.157) 4.440 7.804 ( -4.836 -1.343 -3.942) 6.382 7.909 ( 1.993 0.345 0.410) 2.063 8.117 ( 4.668 -1.779 -0.344) 5.008 8.306 ( 1.129 4.062 0.562) 4.253 8.405 ( -1.934 -2.391 1.469) 3.408 8.501 ( -2.514 -0.011 1.616) 2.989 8.722 ( 0.188 -0.169 -1.320) 1.344 8.861 ( 0.291 0.335 -1.175) 1.256 8.957 ( -3.353 -0.082 0.726) 3.432 ======================= Grid point 82 (34/78) ======================= q-point: (-0.50 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.506 ( -1.614 0.659 -0.196) 1.755 1.201 ( 2.463 -1.914 -1.979) 3.694 1.257 ( 0.777 0.122 0.609) 0.994 1.623 ( 6.979 -12.132 -10.890) 17.734 1.781 ( 10.252 -5.934 -7.997) 14.292 2.220 ( -0.542 -0.198 5.568) 5.598 2.426 ( -4.277 1.057 2.864) 5.255 2.566 ( -0.200 8.038 2.718) 8.488 2.607 ( -6.562 2.927 1.189) 7.283 2.771 ( -3.399 1.267 -0.726) 3.699 2.946 ( -3.088 1.516 -4.850) 5.946 3.086 ( 4.970 -4.043 -5.751) 8.609 3.166 ( 0.840 -2.822 -4.999) 5.802 3.335 ( -0.132 -5.521 -5.448) 7.757 3.648 ( -8.416 0.063 -3.171) 8.994 3.699 ( -0.839 5.345 3.566) 6.480 4.017 ( 5.173 3.361 1.763) 6.416 4.102 ( -0.160 3.669 3.236) 4.895 4.369 ( -2.005 -1.531 2.596) 3.619 4.707 ( 9.392 -2.539 2.583) 10.066 5.032 ( -0.633 -5.599 1.280) 5.779 5.255 ( -0.658 0.910 -1.486) 1.863 5.639 ( -0.530 2.543 3.815) 4.616 5.861 ( -4.204 -1.376 1.640) 4.717 6.120 ( 1.201 -0.532 1.458) 1.962 6.274 ( -1.846 0.816 1.142) 2.319 6.369 ( 1.370 -2.755 1.003) 3.237 6.483 ( 2.331 0.081 0.447) 2.374 6.786 ( -2.360 1.166 -1.174) 2.883 6.941 ( 2.193 1.797 2.801) 3.985 7.222 ( 5.883 -2.533 -5.097) 8.186 7.506 ( 1.357 -0.688 2.432) 2.868 7.651 ( 0.936 -1.655 2.733) 3.329 7.727 ( -0.631 0.570 -4.548) 4.626 7.869 ( 0.777 -3.172 -2.982) 4.423 8.066 ( 1.990 -0.441 -2.752) 3.424 8.218 ( 1.354 -3.719 -5.262) 6.584 8.473 ( -1.788 0.789 2.995) 3.576 8.558 ( -4.108 3.186 2.142) 5.622 8.751 ( -0.235 4.652 -0.123) 4.659 8.889 ( 0.797 2.093 1.940) 2.963 8.969 ( -2.827 -0.752 1.785) 3.427 ======================= Grid point 85 (35/78) ======================= q-point: (-0.12 0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.504 ( 2.455 0.092 -0.000) 2.457 0.676 ( 21.281 -1.190 -0.000) 21.314 0.777 ( 21.422 -0.455 -0.000) 21.427 1.231 ( 12.837 0.618 -0.000) 12.852 1.358 ( 2.177 1.557 -0.000) 2.677 1.553 ( 29.132 -0.541 -0.000) 29.137 2.445 ( -2.379 -0.241 0.000) 2.391 2.685 ( -3.604 -2.195 0.000) 4.220 2.722 ( -2.056 2.779 0.000) 3.457 2.751 ( -3.294 1.327 0.000) 3.551 2.844 ( 1.256 -2.417 -0.000) 2.724 3.035 ( -6.981 -1.101 0.000) 7.067 3.371 ( -5.031 0.289 0.000) 5.040 3.496 ( -3.791 0.328 0.000) 3.805 3.706 ( -6.473 -1.376 0.000) 6.617 3.747 ( -2.869 8.735 0.000) 9.194 4.118 ( -2.754 -3.520 -0.000) 4.469 4.228 ( -2.096 3.899 0.000) 4.427 4.364 ( 1.928 -10.124 -0.000) 10.306 4.505 ( 3.573 2.455 -0.000) 4.335 4.954 ( 14.279 2.782 -0.000) 14.547 5.212 ( 0.967 -0.097 -0.000) 0.972 5.957 ( -4.062 4.836 0.000) 6.315 6.077 ( 1.001 2.072 0.000) 2.301 6.135 ( 1.724 -4.375 -0.000) 4.702 6.225 ( 1.041 -2.568 -0.000) 2.771 6.366 ( 4.537 1.958 -0.000) 4.941 6.559 ( -4.495 -2.767 0.000) 5.278 6.864 ( 4.479 -6.426 -0.000) 7.833 6.885 ( 0.505 3.322 0.000) 3.360 7.037 ( -3.396 -0.958 0.000) 3.528 7.383 ( 3.110 1.040 -0.000) 3.279 7.555 ( 5.523 -1.226 -0.000) 5.657 7.619 ( 1.765 -0.837 -0.000) 1.953 7.666 ( 6.055 2.288 -0.000) 6.473 7.957 ( -2.004 -0.032 0.000) 2.005 8.152 ( -7.263 -0.332 0.000) 7.271 8.528 ( -3.185 1.359 0.000) 3.462 8.723 ( -3.259 0.280 0.000) 3.271 8.793 ( -4.675 2.476 0.000) 5.290 8.984 ( -1.129 -1.443 -0.000) 1.832 9.100 ( 2.041 -0.189 -0.000) 2.050 ======================= Grid point 88 (36/78) ======================= q-point: ( 0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.488 ( -1.084 -1.082 0.210) 1.546 1.242 ( 1.336 0.941 0.564) 1.728 1.260 ( -0.107 0.538 -0.485) 0.732 1.871 ( 9.353 6.653 6.780) 13.331 2.027 ( 0.042 4.031 6.815) 7.918 2.133 ( 2.983 1.585 -4.687) 5.778 2.310 ( -5.329 -2.046 -5.249) 7.755 2.468 ( 0.989 -7.732 -0.798) 7.836 2.525 ( -3.242 1.145 -2.571) 4.294 2.701 ( -6.385 -5.006 -0.349) 8.121 2.919 ( -4.669 -4.859 2.500) 7.188 3.102 ( -0.098 -0.355 -1.034) 1.097 3.287 ( 2.066 2.899 1.283) 3.784 3.506 ( 2.606 -0.326 0.298) 2.643 3.617 ( 2.436 1.083 4.123) 4.909 3.691 ( -2.487 1.134 6.364) 6.926 3.982 ( 0.445 4.524 -8.298) 9.461 4.083 ( 2.731 -2.940 -3.063) 5.048 4.290 ( -3.816 -2.694 1.498) 4.905 4.799 ( 5.064 5.328 -0.015) 7.351 5.024 ( 0.132 0.285 0.480) 0.573 5.265 ( -0.968 -0.939 1.227) 1.824 5.597 ( -1.250 -1.696 0.523) 2.171 5.820 ( -2.661 -2.086 0.954) 3.513 6.107 ( 0.545 0.423 -0.663) 0.957 6.238 ( 1.473 -0.304 -0.665) 1.645 6.382 ( -2.072 -0.500 1.959) 2.894 6.507 ( 2.478 2.256 -0.505) 3.389 6.780 ( -1.149 -1.053 0.030) 1.559 6.923 ( -0.622 0.019 -0.924) 1.114 7.392 ( 3.578 5.594 4.540) 8.044 7.457 ( 3.989 1.035 -6.000) 7.279 7.614 ( 0.601 -0.393 -0.410) 0.827 7.746 ( -3.911 -2.348 0.285) 4.571 7.926 ( 2.064 1.743 0.819) 2.823 8.181 ( 1.772 7.220 2.583) 7.870 8.262 ( 5.377 -1.636 -0.086) 5.621 8.430 ( -1.983 0.058 -1.711) 2.620 8.475 ( -4.431 -4.763 0.642) 6.537 8.727 ( 0.283 0.889 -2.475) 2.645 8.874 ( 0.206 -1.112 -1.760) 2.092 8.916 ( -3.006 -2.228 2.023) 4.253 ======================= Grid point 89 (37/78) ======================= q-point: (-0.62 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( -1.208 -0.230 0.167) 1.241 1.249 ( 1.419 -0.550 -0.428) 1.581 1.261 ( 0.523 0.426 0.266) 0.725 1.883 ( 6.845 -5.700 -6.641) 11.111 1.972 ( 2.890 -5.398 -5.667) 8.342 2.232 ( 4.177 0.368 5.151) 6.642 2.271 ( -7.404 7.002 -1.560) 10.309 2.438 ( -2.779 1.990 2.676) 4.341 2.545 ( 1.213 1.546 3.041) 3.620 2.663 ( -6.386 0.508 0.885) 6.467 2.888 ( -4.194 -2.566 0.293) 4.925 3.088 ( -2.025 0.897 -1.557) 2.707 3.265 ( 5.685 -1.396 -5.117) 7.776 3.472 ( -6.982 2.235 -5.108) 8.935 3.595 ( 5.557 -7.400 -7.334) 11.808 3.687 ( -0.218 -4.942 2.546) 5.563 3.979 ( -2.815 6.056 -8.019) 10.435 4.071 ( 7.910 4.701 6.698) 11.381 4.332 ( -5.282 -1.365 5.290) 7.599 4.863 ( 7.957 0.304 3.063) 8.532 5.045 ( -3.309 -0.689 2.064) 3.961 5.252 ( -0.560 -1.433 -0.697) 1.689 5.624 ( 0.184 -0.505 5.523) 5.549 5.802 ( -4.219 -0.590 0.858) 4.345 6.134 ( 0.143 0.507 1.822) 1.897 6.247 ( 2.335 0.903 1.726) 3.041 6.410 ( -2.329 -2.262 4.244) 5.343 6.534 ( 2.844 0.438 0.769) 2.979 6.743 ( -1.258 0.261 -3.060) 3.318 6.938 ( 0.331 0.586 2.405) 2.497 7.345 ( 6.027 -1.027 -6.168) 8.685 7.525 ( 2.442 1.645 1.802) 3.452 7.618 ( -4.282 2.084 -1.495) 4.991 7.709 ( 0.180 -0.775 0.474) 0.926 7.922 ( 1.612 -0.914 -2.651) 3.234 8.169 ( 6.293 -3.113 -4.657) 8.425 8.308 ( 0.697 1.269 -1.568) 2.135 8.370 ( -2.325 -0.680 -0.670) 2.513 8.470 ( -6.101 1.014 1.529) 6.371 8.715 ( 1.855 2.554 -3.554) 4.753 8.869 ( 0.308 0.469 3.633) 3.676 8.938 ( -2.775 -0.885 3.358) 4.446 ======================= Grid point 90 (38/78) ======================= q-point: (-0.50 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.486 ( -0.727 0.669 -0.013) 0.988 1.219 ( 2.565 -2.041 -0.968) 3.418 1.274 ( 0.397 0.548 0.269) 0.728 1.620 ( 11.103 -11.708 -8.689) 18.326 1.781 ( 5.091 -7.041 -7.034) 11.179 2.254 ( -2.857 -0.864 2.849) 4.126 2.416 ( -2.432 7.238 0.680) 7.666 2.524 ( -2.248 4.338 2.696) 5.581 2.638 ( -2.621 1.225 1.706) 3.359 2.730 ( -2.069 3.393 3.447) 5.261 2.852 ( -0.189 1.426 -2.893) 3.231 3.013 ( 3.246 -5.139 -9.451) 11.237 3.169 ( 0.443 -1.103 -1.563) 1.964 3.281 ( 7.328 -7.991 -5.256) 12.049 3.458 ( -7.443 3.632 -4.304) 9.334 3.719 ( -2.500 0.351 1.101) 2.754 4.011 ( -1.779 7.006 -2.244) 7.568 4.195 ( 1.405 3.916 1.782) 4.526 4.371 ( -2.322 -3.084 3.961) 5.531 4.894 ( 5.635 -5.007 5.004) 9.048 5.037 ( 1.387 -2.706 0.348) 3.061 5.221 ( -0.506 0.831 -2.084) 2.300 5.720 ( -0.051 -0.157 7.429) 7.431 5.871 ( -2.516 2.745 6.015) 7.075 6.145 ( 0.042 -0.802 0.456) 0.923 6.311 ( 2.914 1.133 3.563) 4.741 6.425 ( 0.177 -3.914 3.883) 5.517 6.525 ( 2.507 -2.345 0.573) 3.480 6.731 ( -2.655 2.266 -1.521) 3.808 6.997 ( 0.678 2.039 2.072) 2.985 7.245 ( 5.576 -2.355 -3.902) 7.202 7.492 ( -2.360 -0.680 -3.860) 4.574 7.632 ( -3.146 -1.159 1.785) 3.799 7.753 ( 4.325 4.368 -0.830) 6.203 7.824 ( 1.844 -3.793 -4.977) 6.524 8.055 ( 3.086 -1.928 -4.390) 5.702 8.194 ( 4.700 -6.620 -2.624) 8.532 8.406 ( -6.983 3.474 -1.006) 7.864 8.527 ( -4.415 2.757 0.986) 5.297 8.692 ( -2.180 3.246 -5.113) 6.437 8.970 ( 1.343 1.488 5.766) 6.105 8.981 ( -1.388 -0.271 3.962) 4.206 ======================= Grid point 92 (39/78) ======================= q-point: (-0.25 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.514 ( 1.040 1.053 0.000) 1.480 1.045 ( 12.845 -7.320 -0.000) 14.784 1.152 ( 18.557 -5.537 -0.000) 19.366 1.301 ( 0.659 -2.390 -0.000) 2.479 1.416 ( 5.935 -3.896 -0.000) 7.099 2.110 ( 26.821 -8.046 -0.000) 28.002 2.416 ( -0.049 -0.351 -0.000) 0.354 2.591 ( -6.218 3.992 0.000) 7.389 2.661 ( -2.512 0.235 0.000) 2.522 2.694 ( -3.521 -0.113 0.000) 3.523 2.888 ( 0.043 -0.680 -0.000) 0.681 2.980 ( -0.304 0.680 0.000) 0.745 3.223 ( -3.509 7.611 0.000) 8.381 3.402 ( -6.429 3.736 0.000) 7.436 3.554 ( -2.144 8.409 0.000) 8.678 3.645 ( -1.657 -0.192 0.000) 1.668 4.091 ( -6.856 -1.284 0.000) 6.976 4.246 ( 2.430 -4.196 -0.000) 4.849 4.418 ( 0.555 4.723 0.000) 4.756 4.635 ( 0.657 -12.526 -0.000) 12.544 5.095 ( 11.606 3.790 -0.000) 12.209 5.227 ( 2.107 1.150 -0.000) 2.400 5.859 ( -3.113 0.979 0.000) 3.263 6.075 ( 2.231 1.784 -0.000) 2.857 6.195 ( 1.300 1.709 0.000) 2.148 6.307 ( 3.454 -4.727 -0.000) 5.854 6.394 ( 1.869 -2.280 -0.000) 2.949 6.516 ( -3.363 0.169 0.000) 3.367 6.805 ( -2.994 4.446 0.000) 5.361 6.984 ( -0.838 -2.219 -0.000) 2.372 7.085 ( 3.823 -6.230 -0.000) 7.310 7.469 ( 3.298 -3.798 -0.000) 5.030 7.550 ( -2.464 1.816 0.000) 3.061 7.636 ( -1.130 -2.093 -0.000) 2.378 7.818 ( 12.884 3.854 -0.000) 13.448 7.971 ( 3.494 -3.679 -0.000) 5.073 8.045 ( -5.172 0.920 0.000) 5.253 8.412 ( -9.569 0.599 0.000) 9.588 8.622 ( -4.511 5.152 0.000) 6.848 8.712 ( -1.539 1.716 0.000) 2.305 8.987 ( -2.741 -2.392 0.000) 3.638 9.124 ( 0.976 0.197 -0.000) 0.996 ======================= Grid point 93 (40/78) ======================= q-point: (-0.12 0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.527 ( 0.492 0.042 0.489) 0.694 0.994 ( 14.480 -1.666 4.215) 15.173 1.169 ( 19.401 0.317 6.921) 20.601 1.285 ( 0.503 -0.858 1.388) 1.708 1.427 ( 5.854 2.556 1.891) 6.662 2.133 ( 27.271 0.851 10.571) 29.261 2.385 ( -0.343 -0.843 -2.911) 3.049 2.595 ( -7.179 0.770 -2.288) 7.574 2.675 ( -2.174 -0.412 0.625) 2.299 2.752 ( -3.561 1.445 4.654) 6.035 2.860 ( -0.368 -3.244 0.831) 3.368 2.962 ( -1.670 -1.693 -0.071) 2.379 3.275 ( -2.431 -0.183 -4.336) 4.974 3.406 ( -6.038 2.546 0.381) 6.564 3.638 ( -3.081 0.586 0.454) 3.169 3.756 ( -0.088 7.813 3.182) 8.437 4.018 ( -6.756 -5.548 -1.983) 8.964 4.219 ( 1.065 1.073 -1.335) 2.017 4.390 ( 1.378 -5.940 -1.127) 6.201 4.551 ( 2.652 2.484 -0.205) 3.639 5.117 ( 9.173 1.542 -2.492) 9.629 5.239 ( 2.934 -0.268 0.414) 2.975 5.850 ( -2.427 2.817 -6.585) 7.562 6.088 ( 2.006 1.388 -3.510) 4.274 6.130 ( 2.176 -3.527 -2.202) 4.693 6.249 ( 3.530 -1.165 -0.365) 3.735 6.380 ( 2.409 4.006 -4.308) 6.356 6.502 ( -6.677 -4.212 1.878) 8.115 6.856 ( -1.709 1.228 0.446) 2.151 6.946 ( 2.683 -2.975 -1.157) 4.169 7.030 ( -0.486 -2.247 3.971) 4.589 7.444 ( 2.489 0.657 1.459) 2.959 7.567 ( -1.132 0.510 -1.471) 1.925 7.648 ( 0.155 -0.689 4.325) 4.382 7.875 ( 15.555 0.187 1.593) 15.638 7.952 ( -1.204 0.151 1.965) 2.310 8.058 ( -5.679 -0.259 1.967) 6.015 8.491 ( -7.942 2.866 5.476) 10.063 8.662 ( -4.004 2.077 -2.596) 5.205 8.724 ( -3.112 -0.873 0.199) 3.238 8.952 ( -2.008 -0.486 -1.128) 2.354 9.089 ( 0.885 -0.634 -3.556) 3.719 ======================= Grid point 97 (41/78) ======================= q-point: ( 0.25 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.481 ( -0.231 -1.160 0.150) 1.193 1.248 ( -0.686 1.185 -0.293) 1.400 1.267 ( 0.728 0.210 0.436) 0.874 1.898 ( -8.111 8.578 -6.360) 13.409 1.956 ( -4.078 0.477 -7.820) 8.833 2.154 ( 4.720 3.986 3.344) 7.025 2.342 ( 7.439 -0.991 1.111) 7.587 2.444 ( -3.962 -8.856 4.018) 10.501 2.580 ( 3.740 -0.154 4.676) 5.989 2.637 ( 0.759 -5.227 -0.802) 5.343 2.881 ( -2.847 -3.637 0.397) 4.636 3.081 ( 0.853 -0.988 -2.320) 2.661 3.288 ( -1.268 4.212 -4.541) 6.322 3.429 ( 1.378 -2.986 -5.297) 6.235 3.594 ( -11.047 8.355 -9.762) 16.945 3.668 ( 1.023 -2.708 1.981) 3.507 3.989 ( 5.446 -0.181 -1.125) 5.564 4.161 ( 5.381 -2.582 2.359) 6.417 4.272 ( -3.187 -0.475 5.223) 6.137 4.863 ( 0.479 8.067 2.974) 8.611 5.036 ( -0.665 -2.298 1.864) 3.033 5.256 ( -1.455 -1.065 -0.500) 1.872 5.629 ( -0.674 -0.320 5.529) 5.579 5.805 ( -0.389 -4.557 0.833) 4.648 6.123 ( 0.449 1.220 1.613) 2.072 6.275 ( 0.354 0.080 3.220) 3.240 6.387 ( -1.773 -0.358 2.971) 3.478 6.527 ( 0.421 3.515 0.369) 3.560 6.747 ( 0.311 -1.606 -2.942) 3.366 6.950 ( 0.830 -0.978 3.151) 3.402 7.375 ( -1.219 2.923 -5.746) 6.561 7.527 ( 1.687 2.898 2.740) 4.330 7.549 ( 0.833 2.047 -3.124) 3.827 7.762 ( 0.385 -5.611 1.998) 5.968 7.918 ( -0.977 2.272 -3.094) 3.961 8.183 ( -1.463 5.953 -4.157) 7.407 8.288 ( -1.939 0.857 -2.419) 3.217 8.360 ( 0.487 -0.587 -1.730) 1.891 8.455 ( 1.535 -3.826 1.304) 4.324 8.721 ( 2.544 0.424 -3.118) 4.047 8.895 ( 1.595 -0.602 3.121) 3.556 8.921 ( -2.061 -2.478 4.040) 5.168 ======================= Grid point 98 (42/78) ======================= q-point: ( 0.38 -0.62 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 132 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.474 ( 0.000 -0.000 0.186) 0.186 1.255 ( 0.000 -0.000 -0.150) 0.150 1.273 ( 0.000 -0.000 0.137) 0.137 1.826 ( 0.000 -0.000 -7.337) 7.337 1.882 ( 0.000 -0.000 -7.994) 7.994 2.208 ( -0.000 0.000 2.036) 2.036 2.331 ( 0.000 -0.000 -0.588) 0.588 2.455 ( 0.000 0.000 5.468) 5.468 2.587 ( 0.000 -0.000 1.423) 1.423 2.688 ( 0.000 -0.000 6.392) 6.392 2.850 ( 0.000 -0.000 -1.224) 1.224 3.017 ( 0.000 -0.000 -4.943) 4.943 3.242 ( 0.000 -0.000 -6.685) 6.685 3.319 ( 0.000 -0.000 -3.550) 3.550 3.607 ( -0.000 0.000 -3.794) 3.794 3.648 ( 0.000 -0.000 -2.893) 2.893 3.852 ( 0.000 -0.000 -3.363) 3.363 4.179 ( 0.000 -0.000 -0.041) 0.041 4.379 ( 0.000 -0.000 6.107) 6.107 5.014 ( 0.000 -0.000 5.039) 5.039 5.022 ( -0.000 0.000 1.754) 1.754 5.218 ( 0.000 -0.000 -2.938) 2.938 5.741 ( 0.000 -0.000 8.632) 8.632 5.808 ( 0.000 -0.000 4.772) 4.772 6.152 ( 0.000 -0.000 0.803) 0.803 6.329 ( 0.000 -0.000 4.998) 4.998 6.445 ( 0.000 -0.000 2.615) 2.615 6.590 ( 0.000 0.000 4.088) 4.088 6.684 ( 0.000 -0.000 -3.396) 3.396 6.980 ( 0.000 -0.000 2.463) 2.463 7.318 ( 0.000 -0.000 -4.669) 4.669 7.468 ( 0.000 -0.000 -5.468) 5.468 7.614 ( 0.000 -0.000 1.404) 1.404 7.725 ( 0.000 -0.000 -0.654) 0.654 7.884 ( 0.000 -0.000 -3.711) 3.711 8.146 ( 0.000 -0.000 -5.635) 5.635 8.261 ( 0.000 -0.000 -1.788) 1.788 8.389 ( 0.000 -0.000 0.084) 0.084 8.397 ( -0.000 0.000 -0.167) 0.167 8.646 ( 0.000 -0.000 -6.149) 6.149 8.967 ( -0.000 -0.000 3.693) 3.693 8.971 ( 0.000 0.000 6.775) 6.775 ======================= Grid point 101 (43/78) ======================= q-point: (-0.38 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.510 ( 1.244 1.687 0.000) 2.096 1.211 ( 2.784 -2.183 -0.000) 3.538 1.268 ( -0.909 0.080 0.000) 0.912 1.534 ( 15.066 -6.254 -0.000) 16.312 1.666 ( 10.688 -7.743 -0.000) 13.198 2.272 ( -3.417 0.509 0.000) 3.455 2.399 ( -6.716 3.916 0.000) 7.775 2.560 ( -5.485 1.206 0.000) 5.616 2.648 ( -0.094 -3.642 -0.000) 3.644 2.731 ( 11.356 -1.574 -0.000) 11.464 2.845 ( -1.778 1.653 0.000) 2.428 2.959 ( -0.483 1.310 0.000) 1.397 3.089 ( -4.071 3.101 0.000) 5.118 3.384 ( 16.665 3.760 -0.000) 17.084 3.421 ( -1.717 5.572 0.000) 5.831 3.639 ( -1.672 -0.724 0.000) 1.822 4.023 ( -4.556 -0.535 0.000) 4.588 4.229 ( -4.331 7.830 0.000) 8.948 4.384 ( 0.592 -3.040 -0.000) 3.098 4.817 ( -0.656 -11.080 -0.000) 11.100 5.141 ( -1.090 0.917 0.000) 1.424 5.273 ( 10.294 5.140 -0.000) 11.506 5.838 ( -0.532 -1.840 -0.000) 1.915 6.060 ( 0.323 4.533 0.000) 4.545 6.166 ( 1.667 1.942 0.000) 2.559 6.393 ( -1.497 -2.217 -0.000) 2.675 6.483 ( -0.323 -1.510 -0.000) 1.545 6.531 ( 4.496 -7.623 -0.000) 8.850 6.681 ( -3.352 4.737 0.000) 5.803 6.997 ( -2.053 -2.738 -0.000) 3.423 7.208 ( 2.330 -2.515 -0.000) 3.429 7.434 ( -2.057 3.864 0.000) 4.378 7.558 ( -3.797 -3.713 0.000) 5.310 7.666 ( -0.518 -3.199 -0.000) 3.240 7.844 ( 0.295 3.597 0.000) 3.609 8.022 ( 4.423 -0.774 -0.000) 4.490 8.178 ( 10.713 -4.174 -0.000) 11.497 8.270 ( -8.748 -1.200 0.000) 8.830 8.494 ( -3.174 2.538 0.000) 4.064 8.642 ( -1.808 5.328 0.000) 5.626 8.982 ( -2.573 -2.670 -0.000) 3.708 9.118 ( -0.702 0.808 0.000) 1.071 ======================= Grid point 102 (44/78) ======================= q-point: (-0.25 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.531 ( 1.240 1.159 -0.174) 1.706 1.183 ( 4.270 -2.394 0.996) 4.995 1.269 ( -0.918 -0.275 -0.236) 0.986 1.493 ( 17.207 -3.503 4.472) 18.120 1.586 ( 12.261 -5.771 4.577) 14.303 2.283 ( -0.433 2.835 -1.596) 3.282 2.440 ( -8.812 2.224 -2.301) 9.375 2.514 ( 3.925 -5.057 2.061) 6.725 2.650 ( -6.182 0.889 2.542) 6.744 2.747 ( 10.542 -0.555 3.936) 11.267 2.878 ( -1.867 -0.609 1.513) 2.479 2.957 ( -1.869 0.269 -0.240) 1.903 3.181 ( -2.537 6.089 1.275) 6.719 3.376 ( 6.262 -0.499 -2.249) 6.672 3.553 ( 2.463 8.071 -1.284) 8.535 3.683 ( 1.458 3.270 4.813) 5.999 3.977 ( -6.428 -3.089 -1.248) 7.240 4.262 ( 0.973 -2.819 -0.935) 3.125 4.402 ( -1.915 5.156 -1.416) 5.680 4.637 ( 0.856 -10.212 -1.341) 10.335 5.143 ( -1.435 0.823 -1.507) 2.238 5.330 ( 9.951 2.799 -1.181) 10.404 5.797 ( -0.371 0.928 -4.173) 4.291 6.084 ( 1.845 3.544 -3.739) 5.473 6.187 ( 1.250 1.547 -2.527) 3.216 6.337 ( 1.543 -2.527 -2.007) 3.577 6.372 ( 0.234 -5.346 -3.463) 6.374 6.478 ( -1.645 -1.450 0.176) 2.200 6.772 ( -2.124 4.861 1.317) 5.466 6.973 ( -2.153 -1.974 1.469) 3.270 7.141 ( 2.030 -7.022 0.690) 7.342 7.469 ( -1.233 1.155 -0.927) 1.927 7.510 ( -3.305 -0.940 -0.222) 3.443 7.673 ( -0.080 -2.154 5.693) 6.087 7.918 ( -2.448 2.553 2.475) 4.316 8.009 ( 3.078 -0.792 0.071) 3.179 8.140 ( 12.773 -2.850 1.758) 13.204 8.305 ( -8.491 3.102 4.075) 9.916 8.550 ( -4.002 3.376 0.020) 5.236 8.702 ( -0.870 1.575 0.670) 1.920 8.930 ( -3.127 -2.067 -1.434) 4.014 9.098 ( -0.749 -0.120 -3.132) 3.223 ======================= Grid point 103 (45/78) ======================= q-point: (-0.12 0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.537 ( 0.667 0.045 -0.142) 0.683 1.177 ( 4.395 -0.997 1.972) 4.919 1.255 ( -0.269 -0.172 -0.752) 0.817 1.552 ( 12.205 2.119 4.031) 13.027 1.635 ( 13.569 -1.192 8.532) 16.073 2.274 ( -1.894 2.535 -6.710) 7.419 2.425 ( -5.921 2.057 -0.577) 6.294 2.526 ( -3.663 -4.047 5.062) 7.445 2.687 ( -4.063 -1.560 1.401) 4.572 2.817 ( 9.303 2.701 4.863) 10.839 2.870 ( -0.584 -3.256 2.732) 4.291 2.998 ( 0.806 -0.272 5.146) 5.216 3.245 ( 6.375 1.262 -1.052) 6.583 3.354 ( -0.970 1.258 -0.314) 1.619 3.616 ( -1.907 2.008 0.226) 2.778 3.792 ( -2.566 2.221 1.535) 3.725 3.924 ( 0.162 -2.008 -0.502) 2.076 4.197 ( -0.226 -2.352 -3.143) 3.933 4.351 ( -0.451 -2.300 -4.586) 5.150 4.575 ( 0.538 2.227 -0.042) 2.291 5.125 ( -1.626 0.860 -2.551) 3.145 5.316 ( 7.453 -0.361 -2.471) 7.860 5.725 ( 0.713 0.713 -7.697) 7.763 6.056 ( 2.307 0.037 -4.034) 4.647 6.140 ( 2.133 -1.960 -1.372) 3.206 6.279 ( -2.760 -0.132 -1.361) 3.080 6.333 ( 0.836 2.390 -1.453) 2.919 6.457 ( 0.370 -0.839 0.423) 1.010 6.841 ( -1.252 2.210 0.576) 2.605 6.928 ( -0.282 -3.504 -3.133) 4.709 7.093 ( -0.918 -2.820 4.822) 5.660 7.484 ( 0.365 0.106 0.659) 0.760 7.516 ( -3.744 3.052 0.215) 4.835 7.733 ( 0.968 -1.486 5.537) 5.814 7.935 ( -1.217 -1.668 -0.597) 2.149 8.032 ( 0.654 -0.143 2.898) 2.974 8.164 ( 10.066 0.694 4.063) 10.877 8.445 ( -7.600 5.306 4.379) 10.251 8.558 ( -3.187 -0.849 -1.870) 3.791 8.703 ( -0.339 -1.433 -0.154) 1.481 8.896 ( -2.531 0.151 -1.583) 2.989 9.042 ( -0.189 -0.511 -3.038) 3.087 ======================= Grid point 108 (46/78) ======================= q-point: ( 0.50 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.505 ( 1.670 1.667 -0.000) 2.360 1.241 ( -1.732 0.233 0.000) 1.747 1.256 ( 0.155 -0.998 -0.000) 1.010 1.778 ( 3.204 3.329 0.000) 4.620 1.814 ( 8.995 3.229 -0.000) 9.557 2.220 ( -6.787 -2.808 0.000) 7.345 2.289 ( 0.249 -2.573 -0.000) 2.585 2.456 ( -3.969 -0.195 0.000) 3.974 2.672 ( 2.084 2.362 0.000) 3.150 2.733 ( -2.514 -2.123 0.000) 3.290 2.824 ( -3.513 3.708 0.000) 5.108 2.982 ( 4.376 -0.012 -0.000) 4.376 3.133 ( 5.398 -3.817 -0.000) 6.612 3.332 ( 0.904 4.150 0.000) 4.247 3.575 ( -2.210 7.672 0.000) 7.984 3.675 ( 15.584 -3.821 -0.000) 16.045 3.886 ( -2.762 9.494 0.000) 9.887 4.110 ( -3.155 -3.157 -0.000) 4.463 4.431 ( -1.097 -2.662 -0.000) 2.879 4.916 ( -4.544 -5.252 -0.000) 6.945 5.098 ( -2.047 -1.007 0.000) 2.281 5.322 ( 8.283 7.806 -0.000) 11.382 5.896 ( 2.855 -3.166 -0.000) 4.263 5.984 ( 0.233 4.107 0.000) 4.114 6.173 ( 0.644 0.892 0.000) 1.101 6.354 ( -4.682 -0.284 0.000) 4.690 6.499 ( -3.711 -1.645 0.000) 4.059 6.601 ( 1.454 2.195 0.000) 2.633 6.691 ( 3.053 -4.082 -0.000) 5.098 6.988 ( -3.389 -1.075 0.000) 3.555 7.201 ( -4.326 0.132 0.000) 4.328 7.407 ( 2.569 0.622 -0.000) 2.643 7.562 ( -1.715 -3.893 -0.000) 4.254 7.649 ( -2.864 0.740 0.000) 2.958 7.809 ( -2.040 -1.295 0.000) 2.416 8.070 ( -2.388 2.813 0.000) 3.690 8.246 ( 4.255 -5.089 -0.000) 6.633 8.344 ( 2.757 -3.697 -0.000) 4.612 8.473 ( -1.354 7.733 0.000) 7.850 8.528 ( 2.916 -0.497 -0.000) 2.958 9.000 ( -0.598 -3.069 -0.000) 3.127 9.083 ( -2.273 0.735 0.000) 2.389 ======================= Grid point 110 (47/78) ======================= q-point: (-0.38 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( 1.699 1.807 -0.389) 2.510 1.236 ( 0.708 -1.081 0.065) 1.294 1.249 ( -1.344 0.166 0.085) 1.357 1.785 ( 12.979 -3.394 3.777) 13.937 1.856 ( 10.790 -4.096 3.007) 11.927 2.184 ( -5.484 3.838 -2.093) 7.013 2.291 ( -5.876 1.241 -1.109) 6.107 2.500 ( -5.142 1.769 3.339) 6.381 2.615 ( -1.761 -4.547 -3.216) 5.841 2.755 ( -2.072 6.311 -2.101) 6.967 2.902 ( 0.318 1.704 4.982) 5.275 2.974 ( 1.195 -3.209 1.734) 3.838 3.129 ( 5.637 -0.600 4.852) 7.462 3.418 ( 2.080 6.838 -0.370) 7.157 3.594 ( 5.156 -1.454 -1.778) 5.645 3.706 ( 11.756 3.779 2.783) 12.658 3.941 ( -4.009 -2.119 -2.298) 5.084 4.172 ( -4.658 10.371 1.510) 11.469 4.365 ( -0.746 -4.075 -2.095) 4.642 4.797 ( -0.621 -9.009 -1.655) 9.181 5.085 ( -4.215 0.165 -1.241) 4.397 5.414 ( 8.715 5.386 -1.663) 10.379 5.820 ( 2.351 -2.009 -3.750) 4.860 6.016 ( -0.278 5.816 -4.941) 7.637 6.177 ( 0.838 1.113 -1.531) 2.070 6.331 ( -3.781 -0.115 -2.712) 4.655 6.455 ( -2.804 -4.933 0.059) 5.674 6.557 ( 4.673 -4.454 -4.409) 7.817 6.686 ( 0.795 3.759 2.346) 4.502 6.966 ( -3.506 -2.426 1.148) 4.415 7.208 ( -2.870 -0.648 -0.081) 2.944 7.431 ( 0.318 -1.421 1.782) 2.301 7.491 ( -4.249 -3.161 -0.896) 5.371 7.692 ( -1.975 -1.329 6.030) 6.483 7.826 ( -3.272 1.844 2.029) 4.269 8.101 ( 3.078 -0.069 0.442) 3.110 8.186 ( -2.182 -2.973 1.681) 4.053 8.323 ( 4.014 -0.670 0.934) 4.175 8.506 ( 4.707 0.696 1.814) 5.093 8.628 ( -1.431 6.143 1.418) 6.465 8.933 ( -1.799 -3.524 -1.845) 4.366 9.070 ( -2.567 0.362 -2.595) 3.668 ======================= Grid point 111 (48/78) ======================= q-point: (-0.25 0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( 1.382 1.106 -0.615) 1.874 1.225 ( 0.884 -0.692 0.245) 1.148 1.248 ( -0.847 -0.038 -0.407) 0.940 1.753 ( 10.849 -5.334 1.043) 12.134 1.871 ( 11.606 -2.815 6.783) 13.735 2.165 ( -6.222 2.582 -9.330) 11.507 2.329 ( -2.038 2.960 2.937) 4.642 2.508 ( -5.787 -1.757 -2.646) 6.601 2.602 ( -3.504 0.773 6.097) 7.074 2.824 ( -1.605 5.096 -0.686) 5.387 2.952 ( 1.670 -3.653 3.408) 5.268 3.016 ( 3.004 0.737 7.427) 8.046 3.231 ( 2.940 3.165 5.184) 6.748 3.472 ( 9.193 0.488 -2.675) 9.586 3.564 ( -1.058 0.859 0.116) 1.368 3.749 ( -1.130 -2.638 -0.297) 2.885 3.925 ( 4.857 6.861 -0.660) 8.432 4.241 ( -0.859 -4.790 -4.075) 6.347 4.330 ( -2.658 5.823 -1.007) 6.480 4.620 ( 0.334 -8.680 -2.385) 9.008 5.062 ( -4.863 0.417 -2.405) 5.441 5.418 ( 7.095 1.756 -4.640) 8.658 5.744 ( 2.870 0.213 -5.207) 5.949 6.033 ( -1.131 4.860 -4.166) 6.500 6.152 ( 0.108 0.639 -3.300) 3.364 6.289 ( -3.280 -3.162 -0.801) 4.626 6.348 ( 3.529 -1.724 -2.398) 4.601 6.485 ( 1.730 -1.242 -0.671) 2.233 6.780 ( -0.228 3.451 2.043) 4.017 6.943 ( -2.383 -1.508 -1.518) 3.202 7.160 ( -2.122 -6.990 2.568) 7.744 7.398 ( -7.294 0.128 -1.471) 7.442 7.496 ( 1.182 0.237 2.447) 2.727 7.764 ( -0.897 -2.394 6.786) 7.252 7.893 ( -3.999 1.945 1.502) 4.694 8.080 ( 4.258 -1.693 0.391) 4.599 8.215 ( -4.052 0.012 3.206) 5.167 8.350 ( 2.889 2.475 1.202) 3.990 8.558 ( 5.277 1.515 1.899) 5.810 8.706 ( -0.212 1.420 1.203) 1.873 8.862 ( -2.713 -1.863 -1.570) 3.646 9.031 ( -1.795 0.078 -2.533) 3.105 ======================= Grid point 112 (49/78) ======================= q-point: (-0.12 -0.50 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 1.073 0.039 -0.347) 1.128 1.221 ( 0.285 -0.181 -0.055) 0.342 1.240 ( -0.273 0.214 -0.611) 0.703 1.680 ( 4.488 -1.518 -3.892) 6.131 1.930 ( 5.837 0.458 1.954) 6.173 2.053 ( -4.527 2.108 -7.707) 9.184 2.416 ( -1.291 0.875 3.348) 3.694 2.492 ( -1.503 -0.336 3.041) 3.409 2.666 ( -3.406 -3.456 4.254) 6.453 2.883 ( -1.367 2.124 1.176) 2.786 2.979 ( 3.595 -0.568 3.678) 5.174 3.106 ( 4.360 -0.140 3.191) 5.405 3.341 ( 0.558 1.455 -1.148) 1.936 3.411 ( 2.382 -0.237 -0.913) 2.562 3.514 ( -0.375 -0.598 -2.544) 2.640 3.789 ( -2.397 1.940 5.471) 6.280 3.987 ( 6.930 -1.433 -2.935) 7.661 4.129 ( -0.766 -0.419 -2.461) 2.611 4.286 ( 0.868 -2.430 -3.455) 4.312 4.560 ( -2.026 2.100 -0.450) 2.953 5.035 ( -5.155 0.562 -1.982) 5.551 5.356 ( 5.096 -0.114 -4.707) 6.938 5.664 ( 3.946 -0.146 -5.059) 6.418 6.009 ( -3.295 0.140 -3.212) 4.604 6.131 ( 0.523 1.183 -2.333) 2.668 6.211 ( -2.065 -4.189 -0.129) 4.672 6.362 ( 3.565 0.899 1.079) 3.832 6.491 ( 1.288 2.583 -0.243) 2.897 6.835 ( -0.626 1.283 0.633) 1.561 6.873 ( 0.164 -1.126 -2.471) 2.721 7.133 ( -2.922 -2.985 4.121) 5.868 7.397 ( -8.182 0.885 -0.617) 8.253 7.553 ( 1.923 1.316 3.095) 3.874 7.817 ( 0.145 -0.582 3.724) 3.772 7.899 ( -2.291 -0.712 -1.241) 2.701 8.074 ( 0.593 -0.911 0.678) 1.281 8.257 ( -0.346 1.198 0.636) 1.400 8.407 ( -3.521 2.271 0.551) 4.226 8.598 ( 7.198 -0.470 3.069) 7.839 8.708 ( 1.184 -1.801 0.213) 2.166 8.842 ( -1.943 1.024 -0.557) 2.265 9.009 ( -0.634 -0.305 -0.303) 0.766 ======================= Grid point 116 (50/78) ======================= q-point: ( 0.38 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.509 ( 1.582 1.211 -0.000) 1.992 1.187 ( -3.040 3.245 0.000) 4.447 1.265 ( -0.024 -0.232 -0.000) 0.233 1.545 ( -6.666 15.924 0.000) 17.263 1.749 ( -5.820 10.819 0.000) 12.285 2.275 ( 2.305 -7.489 -0.000) 7.836 2.363 ( 0.528 -1.584 -0.000) 1.669 2.518 ( 0.860 -7.818 -0.000) 7.866 2.649 ( 1.016 3.589 0.000) 3.730 2.724 ( -0.257 1.856 0.000) 1.874 2.794 ( 0.266 -4.653 -0.000) 4.661 2.954 ( -4.257 8.995 0.000) 9.952 3.193 ( 3.355 1.581 -0.000) 3.709 3.370 ( 2.547 -2.980 -0.000) 3.920 3.412 ( 8.295 8.651 0.000) 11.986 3.822 ( 1.955 -0.311 -0.000) 1.980 3.875 ( 3.086 -3.593 -0.000) 4.736 4.171 ( 1.327 -4.942 -0.000) 5.117 4.425 ( -2.176 0.213 0.000) 2.187 4.816 ( -10.671 0.951 0.000) 10.713 5.136 ( 1.310 -2.358 -0.000) 2.697 5.286 ( 5.144 9.924 0.000) 11.178 5.939 ( 1.701 1.164 -0.000) 2.061 6.030 ( 5.578 -2.449 -0.000) 6.092 6.149 ( -0.626 1.992 0.000) 2.088 6.305 ( -3.307 -2.780 0.000) 4.321 6.404 ( -7.378 1.777 0.000) 7.589 6.597 ( -0.524 3.689 0.000) 3.726 6.758 ( 3.985 -0.667 -0.000) 4.040 6.954 ( -3.022 -1.580 0.000) 3.410 7.113 ( -7.194 -0.026 0.000) 7.194 7.457 ( 3.090 -1.526 -0.000) 3.447 7.588 ( -4.831 0.414 0.000) 4.848 7.623 ( 0.821 -2.972 -0.000) 3.084 7.820 ( 2.405 -0.116 -0.000) 2.408 7.977 ( -1.830 1.678 0.000) 2.483 8.233 ( -4.975 12.787 0.000) 13.721 8.397 ( 0.540 -7.230 -0.000) 7.250 8.490 ( 6.639 -5.847 -0.000) 8.846 8.627 ( 3.594 -1.943 -0.000) 4.086 9.028 ( -3.494 -1.164 0.000) 3.683 9.057 ( 1.434 -1.419 -0.000) 2.018 ======================= Grid point 117 (51/78) ======================= q-point: ( 0.50 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( 1.744 1.691 -0.340) 2.452 1.219 ( -1.246 1.013 0.300) 1.633 1.257 ( 0.014 -0.611 -0.142) 0.628 1.792 ( -2.542 11.967 3.112) 12.624 1.920 ( -4.198 10.143 1.013) 11.024 2.157 ( 5.831 -8.046 1.090) 9.996 2.311 ( 2.621 -4.279 -0.832) 5.086 2.440 ( -2.899 -3.158 1.549) 4.558 2.645 ( -2.225 -2.536 -4.703) 5.788 2.707 ( 3.081 -0.092 -0.198) 3.088 2.824 ( -1.820 2.902 6.668) 7.497 3.032 ( 0.296 -0.585 1.068) 1.253 3.248 ( 4.973 2.183 3.410) 6.413 3.364 ( 3.129 2.394 0.726) 4.006 3.577 ( 0.292 6.912 0.813) 6.966 3.787 ( -1.119 0.872 -0.187) 1.431 3.925 ( 8.168 7.176 -0.595) 10.888 4.071 ( 0.456 -4.580 -2.460) 5.219 4.406 ( -1.668 -3.131 -0.042) 3.547 4.810 ( -8.041 -0.624 -1.747) 8.252 5.079 ( 0.066 -4.234 -0.562) 4.271 5.415 ( 5.369 8.503 -1.931) 10.240 5.886 ( 1.591 0.967 -7.377) 7.609 5.984 ( 4.592 -1.043 -2.546) 5.353 6.163 ( -0.559 1.103 -1.139) 1.681 6.260 ( -4.064 0.378 -2.958) 5.040 6.442 ( -4.563 -0.781 2.302) 5.170 6.614 ( -0.389 1.892 -2.803) 3.404 6.729 ( 5.092 -1.927 -0.883) 5.515 6.937 ( -3.316 -1.191 0.879) 3.631 7.120 ( -6.654 0.212 0.624) 6.687 7.463 ( 0.202 -0.816 2.719) 2.846 7.535 ( -1.236 -7.127 -0.539) 7.254 7.646 ( -1.179 2.250 3.850) 4.613 7.815 ( 0.058 -2.880 3.261) 4.351 8.039 ( -2.748 3.397 1.967) 4.792 8.289 ( 1.763 -2.160 -1.881) 3.363 8.380 ( 1.791 -4.533 1.576) 5.122 8.476 ( -1.357 6.983 3.622) 7.983 8.614 ( 5.584 -0.245 0.680) 5.631 8.971 ( -1.253 -2.715 -3.084) 4.295 9.029 ( -1.625 -0.868 -1.430) 2.332 ======================= Grid point 118 (52/78) ======================= q-point: (-0.38 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.546 ( 1.586 1.577 -0.747) 2.358 1.230 ( -0.581 0.233 -0.105) 0.635 1.246 ( 0.096 -0.585 -0.049) 0.595 1.916 ( -1.139 2.324 -2.980) 3.948 1.990 ( -0.346 -1.258 -0.871) 1.569 2.120 ( 6.108 -2.376 0.758) 6.597 2.281 ( 0.581 0.835 1.995) 2.240 2.413 ( -4.847 0.690 -0.372) 4.910 2.585 ( 0.515 1.137 1.044) 1.627 2.741 ( 0.491 1.158 2.251) 2.578 2.980 ( -1.811 1.945 7.239) 7.711 3.030 ( 0.582 -2.417 4.781) 5.389 3.303 ( 8.927 2.187 0.700) 9.218 3.476 ( 2.319 5.497 3.710) 7.026 3.564 ( -3.903 -3.334 -2.751) 5.824 3.829 ( -1.360 -0.612 -2.612) 3.008 3.918 ( 8.298 1.077 -0.888) 8.415 4.124 ( -0.559 12.326 -2.650) 12.620 4.330 ( -0.591 -5.326 -0.585) 5.390 4.730 ( -3.860 -5.117 -3.508) 7.307 5.005 ( -3.005 -3.173 -1.534) 4.631 5.462 ( 4.816 4.767 -5.448) 8.695 5.794 ( 2.870 0.713 -5.894) 6.594 5.946 ( 0.111 1.918 -3.427) 3.929 6.154 ( 1.226 1.191 -2.725) 3.217 6.236 ( -3.915 1.045 -1.700) 4.394 6.417 ( -1.102 -2.452 -0.562) 2.746 6.554 ( 3.049 -1.932 -4.165) 5.511 6.751 ( 2.318 2.073 3.013) 4.330 6.929 ( -2.270 -1.562 -0.042) 2.756 7.138 ( -7.986 -0.608 2.576) 8.413 7.373 ( -3.770 -8.083 -3.384) 9.539 7.520 ( 1.341 -0.684 4.613) 4.852 7.757 ( -1.852 1.873 5.719) 6.296 7.827 ( -1.166 -1.932 2.727) 3.540 8.106 ( -3.205 0.625 2.348) 4.022 8.243 ( 4.919 -2.504 0.448) 5.538 8.341 ( -0.786 -0.870 0.336) 1.220 8.631 ( 4.044 4.692 0.066) 6.194 8.647 ( 1.619 3.123 4.039) 5.356 8.883 ( -0.471 -2.932 -2.358) 3.792 8.995 ( -2.476 -0.563 -1.321) 2.862 ======================= Grid point 119 (53/78) ======================= q-point: (-0.25 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 1.488 1.116 -0.484) 1.923 1.220 ( -0.346 -0.294 -1.262) 1.342 1.237 ( -0.358 -0.379 -0.331) 0.617 1.802 ( -0.200 -3.863 -9.180) 9.962 1.857 ( -4.562 -2.626 -11.687) 12.817 2.096 ( 2.148 -1.592 1.962) 3.316 2.352 ( -0.131 3.831 4.095) 5.609 2.510 ( 3.492 1.765 6.176) 7.312 2.661 ( -0.414 0.323 4.859) 4.887 2.787 ( -3.484 2.135 0.993) 4.205 3.050 ( 3.200 -0.397 5.135) 6.063 3.139 ( 0.482 1.114 5.470) 5.603 3.341 ( 2.661 0.332 -4.654) 5.371 3.380 ( -4.024 -0.947 -8.155) 9.143 3.623 ( 6.714 0.365 2.418) 7.145 3.750 ( 0.239 -0.654 3.876) 3.938 4.010 ( 2.779 7.535 -0.569) 8.051 4.124 ( -0.532 -2.340 -5.662) 6.150 4.330 ( 0.723 2.571 0.955) 2.836 4.574 ( -0.960 -7.253 -3.212) 7.990 4.948 ( -5.895 -1.150 -1.731) 6.251 5.415 ( 4.239 1.795 -6.500) 7.965 5.734 ( 4.610 0.151 -3.734) 5.935 5.920 ( -4.563 1.744 -4.029) 6.332 6.126 ( 1.377 0.671 -1.971) 2.496 6.219 ( -3.429 -0.989 -1.305) 3.800 6.436 ( 2.934 0.975 -0.577) 3.146 6.473 ( 3.384 0.306 0.253) 3.407 6.818 ( 0.573 1.037 1.794) 2.150 6.886 ( -0.011 -1.557 -1.566) 2.208 7.163 ( -5.209 -6.765 5.160) 9.976 7.240 ( -9.673 -0.797 -1.682) 9.851 7.584 ( 3.200 0.661 3.636) 4.889 7.813 ( -2.073 -1.491 1.304) 2.867 7.847 ( -2.908 1.019 0.362) 3.102 8.116 ( -0.202 -1.863 0.385) 1.913 8.244 ( 1.660 -0.395 2.872) 3.341 8.351 ( -0.446 1.998 -1.172) 2.359 8.669 ( 4.113 2.458 -0.111) 4.793 8.755 ( 1.967 2.996 2.936) 4.633 8.825 ( 0.492 -3.553 0.720) 3.658 8.989 ( -1.822 0.468 0.732) 2.019 ======================= Grid point 120 (54/78) ======================= q-point: (-0.12 -0.38 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.563 ( 1.693 -0.005 -0.007) 1.693 1.182 ( -1.690 0.861 -4.364) 4.759 1.219 ( -2.026 -0.484 -1.513) 2.575 1.573 ( -1.786 -4.172 -11.182) 12.068 1.666 ( -8.061 4.349 -15.050) 17.618 2.135 ( 1.145 -0.609 5.129) 5.291 2.463 ( -1.993 0.925 2.109) 3.046 2.579 ( 2.677 -0.284 2.555) 3.711 2.708 ( 1.059 -2.033 4.955) 5.459 2.839 ( -5.621 2.975 -0.369) 6.370 2.999 ( -0.231 -1.778 -13.774) 13.890 3.176 ( 3.551 0.820 0.738) 3.718 3.225 ( 2.865 -1.381 -1.150) 3.382 3.350 ( -0.151 0.740 -0.467) 0.888 3.694 ( 7.981 -0.077 4.911) 9.371 3.836 ( -0.639 1.577 4.002) 4.349 3.980 ( -0.119 -3.716 -1.947) 4.197 4.144 ( -0.247 3.978 1.609) 4.298 4.295 ( 5.109 -3.341 -1.173) 6.216 4.506 ( -3.456 1.733 -0.987) 3.990 4.919 ( -7.858 -0.065 -1.211) 7.951 5.344 ( 3.126 0.040 -4.797) 5.726 5.694 ( 5.675 -0.070 -0.900) 5.747 5.895 ( -5.228 0.394 -1.399) 5.426 6.122 ( 1.139 1.283 -0.924) 1.949 6.179 ( -2.326 -2.841 0.236) 3.679 6.346 ( -3.035 -0.450 -5.947) 6.692 6.579 ( 8.506 0.880 4.376) 9.607 6.847 ( 0.043 0.564 1.199) 1.326 6.878 ( 1.299 2.524 0.769) 2.941 7.108 ( -4.763 -2.007 -0.414) 5.185 7.287 ( -10.011 -0.541 6.172) 11.773 7.617 ( 3.004 -0.367 -0.525) 3.072 7.794 ( -2.565 1.539 -3.509) 4.611 7.844 ( -4.632 -0.294 -0.887) 4.726 8.078 ( 2.481 -1.652 -1.000) 3.144 8.270 ( 2.644 0.612 -2.222) 3.507 8.379 ( -2.977 0.981 3.743) 4.882 8.718 ( 2.629 1.705 1.464) 3.459 8.755 ( 2.942 -4.155 0.976) 5.184 8.856 ( 1.852 2.160 3.365) 4.407 9.011 ( -0.030 -0.337 1.062) 1.115 ======================= Grid point 123 (55/78) ======================= q-point: ( 0.25 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.513 ( 1.088 1.009 -0.000) 1.483 1.008 ( -6.726 12.248 0.000) 13.973 1.156 ( -5.680 19.824 0.000) 20.621 1.284 ( -0.941 0.253 0.000) 0.974 1.488 ( -7.128 7.127 0.000) 10.079 2.116 ( -8.450 27.792 0.000) 29.049 2.392 ( 1.487 -2.840 -0.000) 3.206 2.585 ( 3.197 -3.387 -0.000) 4.657 2.688 ( 0.215 -6.080 -0.000) 6.084 2.751 ( -4.507 -0.931 0.000) 4.602 2.790 ( 4.526 -0.540 -0.000) 4.558 2.918 ( 3.718 -3.270 -0.000) 4.951 3.251 ( 5.604 -1.212 -0.000) 5.734 3.459 ( -2.974 -7.685 -0.000) 8.240 3.536 ( 10.730 -1.877 -0.000) 10.893 3.826 ( 0.259 3.513 0.000) 3.523 3.982 ( 0.160 -9.235 -0.000) 9.236 4.242 ( 0.114 -2.361 -0.000) 2.364 4.361 ( -2.112 3.436 0.000) 4.033 4.636 ( -8.450 2.504 0.000) 8.813 5.133 ( 2.209 8.926 0.000) 9.195 5.223 ( 1.352 2.825 0.000) 3.132 5.961 ( -0.870 -2.316 -0.000) 2.475 6.108 ( 0.285 -0.717 -0.000) 0.772 6.115 ( 2.654 3.349 0.000) 4.273 6.253 ( -3.410 3.565 0.000) 4.933 6.396 ( 4.293 -5.378 -0.000) 6.881 6.487 ( -4.038 3.904 0.000) 5.617 6.831 ( 3.279 -0.017 -0.000) 3.279 6.943 ( -1.000 -0.442 0.000) 1.093 7.013 ( -4.466 -0.026 0.000) 4.466 7.475 ( -5.256 1.644 0.000) 5.507 7.544 ( 3.832 -0.344 -0.000) 3.848 7.632 ( -2.115 -0.099 0.000) 2.117 7.833 ( 3.869 8.899 0.000) 9.703 7.974 ( -3.428 3.925 0.000) 5.211 8.032 ( 0.345 -4.310 -0.000) 4.324 8.488 ( -2.117 -6.497 -0.000) 6.833 8.661 ( 4.142 -3.011 -0.000) 5.121 8.702 ( 2.518 -4.574 -0.000) 5.222 8.987 ( -3.341 -1.140 0.000) 3.530 9.100 ( 1.558 -0.208 -0.000) 1.572 ======================= Grid point 124 (56/78) ======================= q-point: ( 0.38 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.530 ( 1.160 1.190 -0.070) 1.664 1.157 ( -1.707 5.514 1.175) 5.890 1.263 ( 0.028 -0.422 -0.362) 0.556 1.504 ( -4.061 17.764 5.712) 19.097 1.639 ( -8.156 11.127 1.288) 13.856 2.341 ( 2.731 -2.026 -0.447) 3.429 2.373 ( 1.368 -0.250 3.728) 3.979 2.499 ( -1.307 -7.117 -2.868) 7.784 2.682 ( -2.030 -1.770 0.046) 2.694 2.723 ( 2.944 1.449 3.549) 4.833 2.821 ( 2.103 2.019 0.983) 3.077 2.933 ( -1.493 3.845 3.727) 5.559 3.255 ( 3.545 3.270 -1.042) 4.934 3.371 ( -0.403 -0.864 -0.519) 1.085 3.560 ( 5.426 0.100 3.085) 6.242 3.828 ( 0.907 -4.814 -2.655) 5.572 3.900 ( 0.018 2.777 0.977) 2.944 4.181 ( 3.780 -2.701 -2.913) 5.484 4.396 ( -2.620 0.095 0.373) 2.648 4.662 ( -7.906 1.785 -1.154) 8.187 5.149 ( 0.669 -2.656 -0.563) 2.796 5.333 ( 2.623 9.930 -1.957) 10.456 5.868 ( -1.079 0.397 -8.424) 8.502 6.092 ( 4.364 0.407 -3.487) 5.601 6.134 ( 0.065 2.104 -1.387) 2.521 6.263 ( 1.798 -3.560 -0.846) 4.077 6.367 ( -3.060 0.216 3.183) 4.421 6.520 ( -4.573 4.227 -3.750) 7.270 6.826 ( 3.983 -0.738 0.008) 4.051 6.925 ( -0.691 -1.564 0.291) 1.734 7.039 ( -3.667 -0.101 2.298) 4.328 7.482 ( -0.809 -0.705 0.543) 1.203 7.553 ( -2.781 -2.030 1.656) 3.821 7.646 ( 0.683 -0.327 3.105) 3.196 7.888 ( 3.334 -2.271 1.823) 4.427 7.980 ( 0.425 0.917 1.927) 2.176 8.167 ( -3.823 12.672 0.753) 13.257 8.420 ( -1.792 -6.008 4.559) 7.752 8.562 ( 2.604 -7.797 -0.778) 8.257 8.676 ( 2.785 -0.088 -0.009) 2.786 8.950 ( -3.206 -1.356 -2.350) 4.200 9.066 ( 1.669 -1.461 -2.244) 3.155 ======================= Grid point 125 (57/78) ======================= q-point: ( 0.50 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.544 ( 1.092 1.350 -0.535) 1.817 1.215 ( -0.203 1.279 0.472) 1.378 1.252 ( -0.252 -0.339 -0.340) 0.542 1.761 ( -5.343 8.018 -1.792) 9.801 1.858 ( -2.846 12.230 5.616) 13.756 2.268 ( -3.022 -5.426 -9.160) 11.067 2.349 ( 6.926 -4.027 3.763) 8.851 2.393 ( 0.148 -3.027 3.566) 4.680 2.601 ( 1.456 -2.689 -0.900) 3.187 2.794 ( 4.200 -1.166 4.162) 6.027 2.923 ( -0.841 1.837 7.324) 7.598 3.046 ( -1.537 1.555 3.588) 4.202 3.334 ( 3.510 5.871 -0.477) 6.857 3.417 ( -1.499 5.395 2.993) 6.349 3.578 ( -0.471 -3.643 -1.978) 4.172 3.750 ( -2.276 -0.721 1.732) 2.949 3.993 ( 3.577 9.382 -3.091) 10.506 4.083 ( 7.880 -2.653 -3.328) 8.956 4.366 ( -3.395 -2.581 -1.550) 4.538 4.651 ( -7.461 0.131 -2.262) 7.797 5.070 ( 0.131 -5.569 -1.554) 5.783 5.417 ( 1.886 7.532 -4.806) 9.131 5.766 ( -0.282 3.311 -8.357) 8.993 6.024 ( 4.708 -2.895 -3.064) 6.319 6.148 ( 1.499 2.216 -1.160) 2.915 6.191 ( -0.515 -1.960 -1.496) 2.519 6.396 ( -3.326 0.264 -0.875) 3.449 6.541 ( -3.199 3.463 -1.225) 4.871 6.808 ( 4.580 -1.299 0.259) 4.767 6.908 ( -1.707 0.112 -0.947) 1.955 7.063 ( -3.463 -2.691 3.842) 5.831 7.447 ( -1.599 -6.047 -2.428) 6.710 7.529 ( -2.271 -1.109 3.460) 4.285 7.726 ( 0.937 0.827 6.046) 6.174 7.876 ( 1.118 -3.404 2.454) 4.343 8.048 ( -0.540 2.334 2.167) 3.230 8.270 ( -1.509 1.035 0.228) 1.844 8.427 ( 0.636 -6.489 0.131) 6.522 8.521 ( 0.609 6.925 4.124) 8.082 8.683 ( 2.516 0.938 0.154) 2.690 8.889 ( -2.229 -1.291 -2.696) 3.729 9.010 ( 0.896 -2.083 -1.238) 2.583 ======================= Grid point 126 (58/78) ======================= q-point: (-0.38 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.557 ( 1.115 1.455 -0.483) 1.896 1.222 ( -0.034 -0.078 -0.718) 0.723 1.239 ( -0.601 -0.776 -0.584) 1.142 1.731 ( -3.293 1.270 -10.722) 11.288 1.947 ( -3.296 -7.265 -10.168) 12.924 2.083 ( -2.042 1.998 0.031) 2.857 2.366 ( 4.671 -0.114 5.246) 7.025 2.505 ( 1.193 3.026 7.706) 8.364 2.616 ( 1.184 3.043 2.340) 4.017 2.815 ( 1.700 -4.997 3.640) 6.411 3.044 ( -0.592 3.564 4.086) 5.454 3.139 ( 1.046 0.329 7.299) 7.380 3.331 ( -1.348 -0.934 -11.584) 11.699 3.396 ( 1.395 -0.487 -6.263) 6.435 3.614 ( -0.688 5.638 8.502) 10.225 3.792 ( 0.055 0.013 0.438) 0.442 3.961 ( 2.299 0.055 -2.414) 3.334 4.131 ( 5.581 5.714 -2.031) 8.241 4.310 ( -1.646 -0.245 -0.760) 1.829 4.599 ( -5.957 -2.255 -2.888) 6.994 4.952 ( -1.252 -6.428 -1.768) 6.783 5.417 ( 1.841 4.259 -6.554) 8.030 5.734 ( 0.371 5.011 -4.551) 6.779 5.917 ( 1.431 -5.050 -2.748) 5.925 6.148 ( 2.574 0.542 -2.087) 3.358 6.167 ( -2.252 0.782 -1.268) 2.700 6.410 ( -0.697 1.857 -0.578) 2.066 6.534 ( 1.523 0.834 -1.395) 2.228 6.821 ( 1.439 0.246 1.655) 2.207 6.908 ( -1.127 0.493 0.404) 1.295 7.079 ( -5.909 -3.631 5.102) 8.610 7.282 ( -2.367 -9.761 -2.042) 10.249 7.595 ( 0.381 2.006 3.094) 3.707 7.809 ( 0.092 -0.548 3.347) 3.393 7.843 ( -0.295 -3.299 -0.189) 3.317 8.087 ( -2.047 0.802 0.519) 2.259 8.301 ( -0.319 2.911 0.553) 2.980 8.339 ( 1.959 -4.649 -0.061) 5.045 8.672 ( 3.425 4.954 0.479) 6.041 8.716 ( -0.135 2.340 2.109) 3.153 8.859 ( -1.327 0.294 0.577) 1.476 8.979 ( 0.401 -1.693 1.216) 2.122 ======================= Grid point 127 (59/78) ======================= q-point: (-0.25 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.576 ( 1.438 1.445 0.205) 2.049 1.176 ( -0.489 -2.059 -4.696) 5.151 1.193 ( -3.010 -1.626 -4.235) 5.444 1.543 ( -2.017 0.625 -13.911) 14.070 1.632 ( -4.187 -6.986 -13.429) 15.706 2.139 ( -0.734 -0.264 4.782) 4.845 2.414 ( -0.219 -1.002 -4.966) 5.070 2.637 ( 0.676 2.136 4.159) 4.724 2.715 ( 0.174 0.456 2.539) 2.585 2.769 ( -0.771 -2.489 3.133) 4.075 3.002 ( -1.365 -0.641 -13.919) 14.001 3.201 ( 3.023 3.374 6.027) 7.540 3.263 ( 1.038 1.161 1.970) 2.511 3.348 ( 1.668 1.172 -4.929) 5.334 3.759 ( 4.888 4.591 1.371) 6.844 3.842 ( 2.177 0.561 5.192) 5.658 3.969 ( -4.002 0.232 2.367) 4.655 4.115 ( 1.374 -1.584 -0.871) 2.270 4.352 ( 1.911 4.165 -0.524) 4.612 4.503 ( -2.651 -4.518 -2.336) 5.735 4.838 ( -4.850 -4.662 -2.271) 7.100 5.370 ( 1.859 1.811 -5.544) 6.121 5.762 ( 2.472 2.625 -0.468) 3.636 5.829 ( -1.276 -1.612 -1.044) 2.306 6.127 ( 1.628 0.267 -0.928) 1.893 6.165 ( -2.223 0.124 -0.175) 2.233 6.320 ( -3.008 -2.820 -7.096) 8.207 6.655 ( 7.612 7.760 5.040) 11.982 6.834 ( 1.170 0.149 -0.149) 1.189 6.917 ( 0.969 -2.646 2.235) 3.596 7.072 ( -6.702 -2.758 -1.988) 7.515 7.183 ( -6.381 -6.689 8.950) 12.867 7.651 ( 1.207 1.931 -0.247) 2.291 7.765 ( 0.415 -1.961 -4.160) 4.618 7.800 ( -2.568 -1.413 -2.713) 3.994 8.112 ( -0.797 0.736 0.749) 1.318 8.284 ( 0.110 -1.129 -0.544) 1.258 8.360 ( 2.032 1.704 1.727) 3.165 8.718 ( 3.033 2.635 0.735) 4.085 8.779 ( -1.474 0.494 2.393) 2.853 8.893 ( 0.921 -0.622 2.647) 2.871 9.004 ( 0.715 1.136 2.430) 2.776 ======================= Grid point 128 (60/78) ======================= q-point: (-0.12 -0.25 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.597 ( 2.373 -0.039 0.454) 2.416 1.000 ( -4.133 0.146 -15.054) 15.612 1.043 ( -8.754 -0.117 -13.380) 15.990 1.405 ( 0.263 0.502 -6.822) 6.845 1.424 ( -1.996 -0.412 -6.239) 6.563 2.079 ( -13.555 -0.194 -29.782) 32.722 2.228 ( 0.020 0.118 5.305) 5.307 2.694 ( 5.075 -0.381 3.153) 5.986 2.758 ( -0.686 0.756 0.933) 1.383 2.818 ( -2.117 -0.400 3.386) 4.013 2.902 ( 3.456 0.067 -1.833) 3.913 3.200 ( 3.896 -0.053 -7.903) 8.812 3.314 ( 5.326 -0.225 4.551) 7.010 3.379 ( -1.789 0.405 4.958) 5.286 3.794 ( 1.848 -1.595 -1.184) 2.713 3.905 ( 4.910 1.521 0.709) 5.189 4.004 ( 1.121 -0.114 4.359) 4.502 4.123 ( -5.928 -0.266 1.819) 6.207 4.371 ( 5.504 0.125 -0.172) 5.508 4.447 ( -2.539 0.351 -0.271) 2.577 4.755 ( -9.064 -0.253 -3.495) 9.717 5.311 ( 1.189 -0.013 -4.183) 4.349 5.794 ( 4.534 0.026 3.574) 5.773 5.850 ( -2.579 0.102 3.529) 4.371 6.128 ( 0.929 1.081 -0.871) 1.671 6.158 ( -1.185 -1.887 0.621) 2.313 6.204 ( -3.992 0.442 -3.909) 5.605 6.772 ( 8.460 -1.214 0.944) 8.598 6.861 ( 0.304 2.108 0.223) 2.141 6.899 ( 0.599 0.319 0.706) 0.980 7.029 ( -3.188 -0.386 0.623) 3.271 7.286 ( -8.036 -0.494 11.035) 13.660 7.615 ( 3.297 -0.938 -5.782) 6.721 7.687 ( -3.128 2.178 -6.432) 7.476 7.719 ( -3.959 -1.117 -4.244) 5.910 8.108 ( 1.741 -0.227 -1.640) 2.403 8.275 ( 2.826 -0.179 -0.942) 2.984 8.422 ( -1.271 0.440 5.565) 5.725 8.778 ( 2.215 -0.118 2.203) 3.127 8.798 ( 0.250 -0.307 2.331) 2.365 8.923 ( -0.429 0.320 2.208) 2.272 9.045 ( 2.756 -0.093 0.771) 2.863 ======================= Grid point 136 (61/78) ======================= q-point: (-0.12 -0.12 0.12) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.638 ( -0.000 -0.000 0.971) 0.971 0.676 ( 0.000 0.000 -21.728) 21.728 0.676 ( 0.000 0.000 -21.728) 21.728 1.361 ( 0.000 0.000 -1.839) 1.839 1.361 ( 0.000 0.000 -1.839) 1.839 1.394 ( 0.000 0.000 -42.972) 42.972 2.329 ( -0.000 -0.000 7.299) 7.299 2.773 ( -0.000 -0.000 1.049) 1.049 2.773 ( -0.000 -0.000 1.049) 1.049 2.799 ( 0.000 0.000 -0.501) 0.501 2.892 ( 0.000 0.000 -5.203) 5.203 3.186 ( -0.000 -0.000 0.849) 0.849 3.415 ( -0.000 -0.000 2.679) 2.679 3.415 ( -0.000 -0.000 2.679) 2.679 3.792 ( -0.000 -0.000 0.744) 0.744 3.970 ( 0.000 0.000 -2.869) 2.869 4.061 ( -0.000 -0.000 2.057) 2.057 4.061 ( -0.000 -0.000 2.057) 2.057 4.431 ( -0.000 -0.000 0.438) 0.438 4.431 ( -0.000 -0.000 0.438) 0.438 4.597 ( 0.000 0.000 -5.171) 5.171 5.258 ( 0.000 0.000 -3.877) 3.877 5.911 ( -0.000 -0.000 6.514) 6.514 5.911 ( -0.000 -0.000 6.514) 6.514 6.090 ( 0.000 0.000 -2.700) 2.700 6.169 ( -0.000 -0.000 1.701) 1.701 6.169 ( -0.000 -0.000 1.701) 1.701 6.766 ( 0.000 0.000 -3.356) 3.356 6.919 ( -0.000 -0.000 0.418) 0.418 6.919 ( -0.000 -0.000 0.418) 0.418 7.043 ( -0.000 -0.000 3.593) 3.593 7.369 ( -0.000 -0.000 8.612) 8.612 7.534 ( 0.000 0.000 -8.761) 8.761 7.534 ( 0.000 0.000 -8.761) 8.761 7.654 ( 0.000 0.000 -0.545) 0.545 8.070 ( 0.000 0.000 -4.160) 4.160 8.301 ( 0.000 0.000 -0.299) 0.299 8.516 ( -0.000 -0.000 8.739) 8.739 8.834 ( -0.000 -0.000 2.218) 2.218 8.834 ( -0.000 -0.000 2.218) 2.218 8.923 ( 0.000 0.000 -0.601) 0.601 9.081 ( 0.000 0.000 -0.162) 0.162 ======================= Grid point 155 (62/78) ======================= q-point: ( 0.25 -0.75 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 68 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.470 ( 0.000 -0.000 0.000) 0.000 1.261 ( 0.000 -0.000 0.000) 0.000 1.264 ( 0.000 -0.000 -0.000) 0.000 2.013 ( -0.000 -0.000 0.000) 0.000 2.027 ( 0.000 -0.000 0.000) 0.000 2.213 ( 0.000 0.000 -0.000) 0.000 2.269 ( -0.000 0.000 0.000) 0.000 2.352 ( 0.000 -0.000 0.000) 0.000 2.555 ( 0.000 0.000 0.000) 0.000 2.576 ( -0.000 -0.000 0.000) 0.000 2.844 ( 0.000 -0.000 0.000) 0.000 3.085 ( 0.000 -0.000 0.000) 0.000 3.396 ( -0.000 -0.000 0.000) 0.000 3.423 ( 0.000 0.000 0.000) 0.000 3.601 ( 0.000 -0.000 0.000) 0.000 3.773 ( 0.000 0.000 -0.000) 0.000 4.075 ( -0.000 -0.000 -0.000) 0.000 4.083 ( 0.000 0.000 0.000) 0.000 4.181 ( 0.000 -0.000 0.000) 0.000 4.916 ( 0.000 -0.000 0.000) 0.000 4.987 ( 0.000 -0.000 0.000) 0.000 5.255 ( 0.000 -0.000 0.000) 0.000 5.578 ( 0.000 -0.000 0.000) 0.000 5.771 ( 0.000 -0.000 0.000) 0.000 6.121 ( 0.000 -0.000 0.000) 0.000 6.251 ( 0.000 -0.000 0.000) 0.000 6.352 ( 0.000 -0.000 0.000) 0.000 6.553 ( 0.000 -0.000 0.000) 0.000 6.762 ( 0.000 -0.000 0.000) 0.000 6.915 ( 0.000 -0.000 0.000) 0.000 7.488 ( -0.000 -0.000 -0.000) 0.000 7.497 ( 0.000 -0.000 0.000) 0.000 7.585 ( 0.000 -0.000 0.000) 0.000 7.696 ( 0.000 -0.000 0.000) 0.000 7.962 ( 0.000 -0.000 0.000) 0.000 8.316 ( 0.000 0.000 0.000) 0.000 8.320 ( -0.000 -0.000 -0.000) 0.000 8.341 ( 0.000 -0.000 -0.000) 0.000 8.379 ( 0.000 0.000 0.000) 0.000 8.780 ( 0.000 0.000 -0.000) 0.000 8.830 ( 0.000 -0.000 0.000) 0.000 8.874 ( 0.000 -0.000 0.000) 0.000 ======================= Grid point 162 (63/78) ======================= q-point: (-0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.541 ( 1.400 -0.075 -0.000) 1.402 1.141 ( 7.602 -1.180 -0.000) 7.693 1.269 ( -0.904 -0.229 0.000) 0.933 1.422 ( 20.018 0.168 -0.000) 20.019 1.539 ( 11.586 3.013 -0.000) 11.971 2.327 ( 3.312 2.051 -0.000) 3.896 2.396 ( 1.495 -4.075 -0.000) 4.340 2.521 ( -6.461 0.054 0.000) 6.461 2.635 ( -4.499 1.895 0.000) 4.882 2.716 ( 7.423 0.883 -0.000) 7.475 2.836 ( -0.238 -2.617 -0.000) 2.628 2.943 ( -2.219 -2.830 -0.000) 3.596 3.273 ( -7.455 4.967 0.000) 8.959 3.365 ( 8.470 -2.128 -0.000) 8.733 3.594 ( -2.943 -1.663 0.000) 3.380 3.782 ( 5.004 10.182 0.000) 11.345 3.926 ( -4.869 -4.440 0.000) 6.589 4.246 ( 0.239 -1.294 -0.000) 1.315 4.411 ( 0.123 -4.830 -0.000) 4.832 4.583 ( 1.318 2.998 0.000) 3.275 5.159 ( -2.318 -0.057 0.000) 2.319 5.370 ( 10.650 0.333 -0.000) 10.655 5.874 ( -1.014 4.682 0.000) 4.791 6.136 ( 2.262 0.272 -0.000) 2.278 6.206 ( 2.231 -3.387 -0.000) 4.056 6.300 ( 1.857 -2.625 -0.000) 3.215 6.351 ( -5.329 -2.662 0.000) 5.957 6.480 ( 2.110 3.170 0.000) 3.808 6.822 ( -1.792 2.873 0.000) 3.386 6.946 ( -2.735 -0.694 0.000) 2.821 7.025 ( 2.966 -5.934 -0.000) 6.634 7.465 ( 0.521 -0.239 -0.000) 0.573 7.533 ( -4.258 0.655 0.000) 4.308 7.611 ( 0.042 0.537 0.000) 0.539 7.911 ( -4.668 -1.078 0.000) 4.791 7.983 ( 1.075 -1.706 -0.000) 2.016 8.121 ( 16.646 1.363 -0.000) 16.701 8.325 ( -7.568 4.491 0.000) 8.800 8.591 ( -6.777 0.866 0.000) 6.832 8.704 ( -0.161 -0.903 -0.000) 0.918 8.928 ( -2.491 0.943 0.000) 2.664 9.109 ( -1.647 -1.372 0.000) 2.144 ======================= Grid point 170 (64/78) ======================= q-point: (-0.38 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.556 ( 1.773 1.134 -0.000) 2.105 1.219 ( 1.571 -1.017 -0.000) 1.872 1.253 ( -1.112 0.324 0.000) 1.158 1.716 ( 16.183 -1.531 -0.000) 16.255 1.753 ( 13.710 -5.262 -0.000) 14.686 2.258 ( -3.989 4.223 0.000) 5.809 2.341 ( -6.629 2.552 0.000) 7.103 2.507 ( -5.806 2.948 0.000) 6.512 2.553 ( -1.145 -6.750 -0.000) 6.847 2.834 ( -3.234 0.594 0.000) 3.288 2.853 ( 2.755 -1.256 -0.000) 3.028 2.927 ( 0.117 -0.960 -0.000) 0.967 3.126 ( 2.287 5.172 0.000) 5.655 3.519 ( 5.083 4.644 -0.000) 6.885 3.582 ( 2.481 -2.422 -0.000) 3.467 3.746 ( 6.557 2.441 -0.000) 6.996 3.938 ( 3.127 2.023 -0.000) 3.724 4.250 ( -2.403 0.181 0.000) 2.410 4.386 ( -2.054 4.786 0.000) 5.208 4.663 ( 1.044 -9.804 -0.000) 9.859 5.101 ( -4.984 0.351 0.000) 4.997 5.497 ( 9.757 3.260 -0.000) 10.287 5.830 ( 0.954 0.618 -0.000) 1.137 6.126 ( -1.233 3.352 0.000) 3.571 6.212 ( -0.652 1.461 0.000) 1.600 6.348 ( -2.853 -7.350 -0.000) 7.884 6.385 ( 1.005 2.223 0.000) 2.440 6.513 ( 4.206 -4.622 -0.000) 6.249 6.739 ( -0.327 4.875 0.000) 4.886 6.916 ( -3.287 -1.553 0.000) 3.636 7.162 ( 0.284 -6.654 -0.000) 6.660 7.426 ( -5.477 0.645 0.000) 5.515 7.466 ( -2.819 -0.221 0.000) 2.828 7.608 ( -0.971 -1.656 -0.000) 1.919 7.833 ( -4.938 1.017 0.000) 5.042 8.077 ( 4.265 -4.576 -0.000) 6.256 8.160 ( -4.170 4.022 0.000) 5.794 8.329 ( 8.830 1.043 -0.000) 8.891 8.510 ( 1.610 1.875 0.000) 2.471 8.690 ( -0.189 2.832 0.000) 2.839 8.896 ( -2.860 -2.611 0.000) 3.872 9.086 ( -3.667 -0.719 0.000) 3.737 ======================= Grid point 171 (65/78) ======================= q-point: (-0.25 0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.561 ( 1.613 -0.051 -0.456) 1.677 1.210 ( 2.015 -0.489 0.360) 2.105 1.254 ( -0.692 0.124 -0.267) 0.752 1.715 ( 13.748 0.957 0.764) 13.802 1.756 ( 14.737 0.806 4.097) 15.317 2.318 ( -1.049 2.425 0.820) 2.766 2.344 ( -7.990 2.130 -3.759) 9.084 2.432 ( -2.528 -7.234 0.157) 7.665 2.579 ( -5.212 2.846 1.708) 6.179 2.806 ( -0.528 -4.415 2.983) 5.354 2.859 ( -2.088 -1.814 2.462) 3.703 2.963 ( 4.052 2.943 2.400) 5.553 3.235 ( 1.619 4.801 3.627) 6.231 3.512 ( 10.764 -3.347 -3.471) 11.795 3.564 ( -0.526 0.615 1.321) 1.549 3.740 ( -6.309 -0.194 -1.575) 6.506 4.011 ( 11.772 4.129 0.452) 12.483 4.219 ( -2.251 -3.259 -1.422) 4.209 4.387 ( -1.063 -3.324 -2.128) 4.087 4.587 ( 0.281 3.014 -1.121) 3.228 5.093 ( -5.359 -0.186 -1.108) 5.476 5.495 ( 8.944 -0.008 -3.311) 9.537 5.839 ( 1.328 3.390 -4.243) 5.591 6.120 ( -3.478 -1.781 -2.928) 4.883 6.199 ( 0.197 -0.904 -2.329) 2.506 6.236 ( -0.742 -3.343 -1.704) 3.825 6.381 ( 3.084 -0.739 -0.716) 3.252 6.498 ( 2.576 3.608 -1.262) 4.609 6.811 ( -0.935 3.027 0.883) 3.288 6.922 ( -2.539 -1.199 1.969) 3.429 7.044 ( -0.164 -5.484 -0.834) 5.550 7.441 ( -6.554 2.544 -0.695) 7.065 7.471 ( -0.983 -0.162 1.097) 1.482 7.647 ( -0.422 -0.055 5.270) 5.287 7.855 ( -5.049 -1.430 3.092) 6.091 8.033 ( 2.270 -2.097 1.343) 3.370 8.229 ( -0.838 3.965 -0.154) 4.055 8.367 ( 5.755 2.635 2.348) 6.751 8.526 ( 0.908 -2.132 1.335) 2.674 8.707 ( 0.527 -0.477 0.052) 0.713 8.879 ( -2.727 1.802 -1.268) 3.506 9.054 ( -3.387 -1.417 -1.789) 4.084 ======================= Grid point 177 (66/78) ======================= q-point: ( 0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 150 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.560 ( 1.730 1.821 0.000) 2.512 1.229 ( -0.607 0.618 0.000) 0.866 1.246 ( 0.259 -0.755 -0.000) 0.798 1.912 ( 5.703 5.159 -0.000) 7.691 2.007 ( 12.356 -2.260 -0.000) 12.561 2.089 ( -8.558 4.318 0.000) 9.585 2.249 ( -0.297 -2.523 -0.000) 2.541 2.400 ( -3.884 0.766 0.000) 3.959 2.640 ( -0.292 -5.258 -0.000) 5.266 2.730 ( -2.417 2.180 0.000) 3.255 2.804 ( -4.671 2.888 0.000) 5.492 2.982 ( 0.352 -4.893 -0.000) 4.905 3.225 ( 10.344 1.163 -0.000) 10.409 3.443 ( 1.556 7.273 0.000) 7.437 3.615 ( -1.426 -0.997 0.000) 1.740 3.868 ( 3.613 7.747 0.000) 8.548 3.959 ( 5.162 -5.342 -0.000) 7.428 4.135 ( 3.666 11.870 0.000) 12.423 4.350 ( -2.746 -3.879 -0.000) 4.752 4.786 ( -3.212 -4.955 -0.000) 5.905 5.031 ( -3.533 -2.401 0.000) 4.271 5.549 ( 6.808 6.849 0.000) 9.657 5.894 ( 3.911 -4.231 -0.000) 5.762 6.032 ( -3.111 2.892 0.000) 4.247 6.193 ( -0.044 1.322 0.000) 1.322 6.326 ( -1.667 3.063 0.000) 3.488 6.386 ( -2.651 -2.607 0.000) 3.719 6.640 ( 0.806 -2.062 -0.000) 2.214 6.714 ( 4.651 0.133 -0.000) 4.653 6.894 ( -3.756 -2.655 0.000) 4.599 7.147 ( -6.061 2.139 0.000) 6.427 7.417 ( -0.863 -5.583 -0.000) 5.649 7.438 ( -2.804 -2.829 -0.000) 3.983 7.631 ( 0.317 -0.570 -0.000) 0.652 7.755 ( -3.120 -0.681 0.000) 3.193 8.059 ( -3.725 1.092 0.000) 3.882 8.244 ( 6.118 -5.947 -0.000) 8.532 8.332 ( -0.215 2.762 0.000) 2.771 8.564 ( 2.040 4.346 0.000) 4.801 8.631 ( 4.324 4.199 -0.000) 6.027 8.932 ( -0.348 -4.820 -0.000) 4.833 9.029 ( -4.866 -0.888 0.000) 4.947 ======================= Grid point 179 (67/78) ======================= q-point: (-0.38 0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 1.582 1.043 -0.629) 1.996 1.232 ( 0.269 -0.281 -0.017) 0.389 1.242 ( -0.240 0.197 -0.004) 0.311 1.909 ( 8.728 -4.026 -1.639) 9.751 1.968 ( 10.478 -0.326 3.006) 10.905 2.190 ( -5.260 3.310 -4.409) 7.620 2.253 ( -0.936 3.940 3.266) 5.202 2.436 ( -5.327 0.807 0.574) 5.418 2.542 ( 1.094 -3.917 -0.097) 4.068 2.753 ( -5.827 1.367 0.504) 6.006 2.889 ( -1.923 -1.716 5.851) 6.394 2.931 ( -2.152 -0.972 3.154) 3.940 3.287 ( 12.342 3.511 2.998) 13.177 3.530 ( -2.430 -0.488 -0.008) 2.479 3.601 ( 0.254 5.762 -1.413) 5.938 3.800 ( 6.300 -8.183 -3.439) 10.884 4.032 ( 3.811 10.048 -0.407) 10.754 4.241 ( 0.402 -3.903 0.582) 3.967 4.340 ( 0.482 8.510 -2.651) 8.926 4.663 ( 0.570 -8.621 -1.908) 8.848 5.003 ( -6.459 -0.558 -1.290) 6.610 5.596 ( 7.140 3.039 -4.043) 8.750 5.838 ( 2.368 -0.377 -2.047) 3.153 6.036 ( -6.280 0.886 -2.903) 6.975 6.205 ( 1.374 1.074 -1.554) 2.336 6.278 ( -1.434 -1.394 -3.565) 4.088 6.409 ( 1.573 1.587 -0.112) 2.238 6.557 ( 4.018 -3.777 -2.517) 6.061 6.760 ( 1.098 3.215 1.461) 3.698 6.884 ( -3.288 -0.824 2.191) 4.036 7.120 ( -3.838 -4.546 -2.381) 6.408 7.314 ( -7.276 -3.004 -1.591) 8.031 7.461 ( 0.183 0.494 3.226) 3.268 7.656 ( 0.651 -1.320 5.586) 5.776 7.787 ( -4.539 0.699 3.133) 5.560 8.061 ( -4.364 -2.431 1.673) 5.268 8.203 ( 5.147 0.518 0.393) 5.188 8.380 ( 1.698 3.045 -0.652) 3.547 8.622 ( 6.639 1.448 2.993) 7.425 8.699 ( 1.460 3.299 0.128) 3.610 8.852 ( -1.412 -3.686 -1.283) 4.150 9.004 ( -5.355 -0.926 -1.162) 5.557 ======================= Grid point 180 (68/78) ======================= q-point: (-0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 260 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.574 ( 1.456 -0.000 -0.754) 1.640 1.228 ( 0.405 -0.112 -0.147) 0.445 1.242 ( -0.397 0.131 -0.386) 0.569 1.833 ( 6.522 -0.871 -4.703) 8.088 1.999 ( 6.050 -0.528 0.820) 6.128 2.115 ( -5.346 3.331 -9.423) 11.334 2.346 ( -1.908 0.601 2.531) 3.226 2.428 ( 1.916 -2.862 4.948) 6.028 2.575 ( -0.575 0.540 3.973) 4.050 2.784 ( -6.104 -0.675 2.859) 6.774 2.939 ( 1.394 -0.882 7.429) 7.610 3.035 ( -2.065 0.537 7.087) 7.402 3.397 ( 7.588 4.525 1.702) 8.997 3.472 ( -2.770 0.048 -3.988) 4.856 3.611 ( 5.365 -8.513 -3.806) 10.758 3.711 ( 2.984 5.910 2.038) 6.927 4.112 ( -0.891 -4.527 -5.081) 6.863 4.160 ( 0.421 4.282 -0.943) 4.404 4.364 ( 5.325 -3.051 -2.686) 6.699 4.559 ( -0.524 2.293 -2.407) 3.365 4.973 ( -7.194 -0.013 -2.057) 7.483 5.534 ( 6.273 0.125 -6.850) 9.289 5.803 ( 3.181 1.295 -4.850) 5.943 5.980 ( -7.012 -1.685 -3.089) 7.846 6.172 ( 1.190 0.663 -2.584) 2.921 6.224 ( 0.002 -1.841 -2.375) 3.005 6.415 ( 5.363 -1.179 0.610) 5.525 6.521 ( 1.406 3.585 -1.416) 4.103 6.813 ( -0.373 0.935 0.911) 1.357 6.907 ( -1.057 0.200 -0.574) 1.220 7.012 ( -4.215 -4.461 1.723) 6.374 7.282 ( -9.878 1.963 -2.603) 10.403 7.531 ( 2.260 0.455 4.820) 5.343 7.735 ( 0.156 -0.048 5.850) 5.853 7.834 ( -4.251 -0.935 2.806) 5.178 8.060 ( -1.866 -1.183 2.212) 3.127 8.245 ( 1.432 2.986 0.929) 3.440 8.388 ( 1.060 -0.255 -1.329) 1.719 8.667 ( 7.021 -1.540 2.894) 7.748 8.728 ( 2.519 -0.920 0.651) 2.759 8.820 ( -2.297 2.686 -0.964) 3.663 8.978 ( -4.134 -0.975 -0.092) 4.248 ======================= Grid point 185 (69/78) ======================= q-point: ( 0.38 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.555 ( 1.158 1.791 0.000) 2.133 1.206 ( -0.298 2.090 0.000) 2.111 1.258 ( -0.069 -0.631 -0.000) 0.635 1.720 ( -2.785 16.391 0.000) 16.625 1.818 ( -7.693 12.432 0.000) 14.620 2.257 ( 7.959 -6.051 -0.000) 9.998 2.342 ( 0.539 -1.957 -0.000) 2.030 2.411 ( 0.723 -7.121 -0.000) 7.157 2.640 ( -5.275 -3.300 0.000) 6.222 2.719 ( 2.218 2.219 0.000) 3.137 2.798 ( 3.978 -3.735 -0.000) 5.457 3.002 ( -3.505 3.662 0.000) 5.069 3.238 ( 0.180 1.811 0.000) 1.820 3.459 ( 6.587 3.912 -0.000) 7.661 3.565 ( -0.905 4.745 0.000) 4.830 3.770 ( -1.762 -2.859 -0.000) 3.359 4.020 ( 3.302 11.724 0.000) 12.180 4.155 ( 6.340 -3.892 -0.000) 7.439 4.373 ( -1.202 -2.545 -0.000) 2.814 4.695 ( -8.442 1.231 0.000) 8.531 5.091 ( 0.793 -5.247 -0.000) 5.307 5.498 ( 3.061 9.323 0.000) 9.813 5.943 ( -3.907 0.771 0.000) 3.983 6.066 ( 6.005 -5.367 -0.000) 8.054 6.183 ( 2.322 1.221 -0.000) 2.624 6.262 ( -1.543 1.408 0.000) 2.088 6.358 ( -1.001 2.191 0.000) 2.409 6.594 ( -5.123 1.924 0.000) 5.472 6.816 ( 4.201 -0.963 -0.000) 4.310 6.883 ( -1.693 -2.417 -0.000) 2.951 7.039 ( -3.203 1.088 0.000) 3.383 7.451 ( 0.643 -2.011 -0.000) 2.111 7.490 ( -3.475 -5.421 -0.000) 6.439 7.620 ( -0.280 0.315 0.000) 0.422 7.799 ( 1.729 -5.206 -0.000) 5.486 8.004 ( -0.013 2.633 0.000) 2.633 8.298 ( -3.303 -1.895 0.000) 3.808 8.365 ( -0.755 6.294 0.000) 6.339 8.470 ( 3.543 -1.092 -0.000) 3.708 8.679 ( 3.280 0.620 -0.000) 3.338 8.944 ( -4.651 -1.886 0.000) 5.019 9.042 ( 1.660 -3.694 -0.000) 4.050 ======================= Grid point 186 (70/78) ======================= q-point: ( 0.50 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.577 ( 1.041 1.630 -0.592) 2.023 1.226 ( 0.007 0.793 0.080) 0.797 1.247 ( -0.048 -0.579 -0.096) 0.589 1.925 ( -3.845 8.118 -2.929) 9.448 1.969 ( -1.741 8.444 1.286) 8.717 2.214 ( 8.058 -3.505 2.427) 9.117 2.266 ( 1.413 -4.852 0.282) 5.062 2.371 ( -1.436 0.693 -0.215) 1.609 2.574 ( -2.734 -1.539 -1.078) 3.318 2.729 ( 1.571 -3.467 0.650) 3.861 2.825 ( -1.330 1.361 7.362) 7.603 2.984 ( -1.205 -4.678 2.181) 5.300 3.376 ( 2.665 8.003 4.766) 9.689 3.479 ( 3.868 2.353 -0.751) 4.589 3.570 ( -0.205 -3.038 -2.661) 4.044 3.811 ( -5.322 8.365 -1.980) 10.110 4.060 ( 7.816 -4.543 -1.595) 9.180 4.213 ( 3.038 11.757 -1.908) 12.292 4.322 ( 1.659 -3.177 -0.110) 3.586 4.688 ( -7.345 -0.510 -2.182) 7.680 4.996 ( -0.517 -6.298 -0.882) 6.381 5.596 ( 3.019 7.133 -3.833) 8.642 5.906 ( -0.581 0.034 -4.970) 5.004 5.974 ( 0.603 -4.950 -0.728) 5.040 6.200 ( 1.475 2.024 -0.740) 2.611 6.248 ( -0.631 2.012 -4.349) 4.833 6.405 ( 0.428 1.259 0.685) 1.496 6.599 ( -3.435 1.019 -1.645) 3.942 6.787 ( 4.556 -1.243 -0.296) 4.732 6.873 ( -1.192 -2.112 2.500) 3.483 7.042 ( -4.892 0.767 -1.929) 5.314 7.360 ( -3.368 -9.741 -1.862) 10.474 7.462 ( 0.269 -0.030 4.031) 4.040 7.667 ( -0.584 1.674 4.002) 4.377 7.762 ( 0.271 -3.999 3.952) 5.629 8.033 ( -1.548 -0.806 1.788) 2.498 8.277 ( -1.466 -1.473 -0.090) 2.081 8.366 ( 4.090 1.195 -0.232) 4.267 8.594 ( 0.839 7.701 2.672) 8.195 8.700 ( 3.165 2.100 0.209) 3.804 8.897 ( -3.544 -2.427 -1.773) 4.647 8.972 ( -0.385 -4.355 -0.525) 4.403 ======================= Grid point 187 (71/78) ======================= q-point: (-0.38 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( 0.972 0.973 -0.791) 1.587 1.231 ( 0.134 0.127 -0.441) 0.478 1.238 ( -0.227 -0.260 -0.348) 0.490 1.919 ( -0.780 2.563 -6.947) 7.445 1.985 ( 1.289 -2.076 -7.885) 8.255 2.104 ( -2.644 -3.799 -3.694) 5.922 2.322 ( 3.387 3.329 4.267) 6.384 2.453 ( 2.517 4.132 6.009) 7.715 2.597 ( 0.150 -0.500 4.382) 4.413 2.699 ( -3.486 -3.034 2.244) 5.138 2.972 ( -1.667 0.766 8.880) 9.068 2.992 ( -0.431 -2.611 8.044) 8.469 3.407 ( -4.135 -4.333 -6.585) 8.901 3.516 ( 11.084 4.396 1.007) 11.967 3.620 ( -0.492 9.495 2.857) 9.928 3.804 ( 2.095 -4.137 -4.386) 6.383 4.024 ( -0.691 3.866 -2.873) 4.866 4.184 ( -2.440 -4.853 -3.066) 6.237 4.392 ( 7.108 8.987 -1.844) 11.605 4.608 ( -2.606 -4.137 -3.775) 6.177 4.895 ( -4.201 -4.023 -1.727) 6.068 5.587 ( 3.479 3.327 -7.818) 9.181 5.837 ( 2.199 -0.275 -3.161) 3.860 5.906 ( -4.184 -1.351 -2.785) 5.205 6.193 ( 1.483 0.113 -3.322) 3.640 6.210 ( -1.308 0.517 -2.690) 3.035 6.461 ( 3.075 5.359 1.910) 6.467 6.553 ( 1.796 -2.287 -3.144) 4.283 6.805 ( 1.532 1.110 1.730) 2.564 6.877 ( -1.407 -1.624 2.042) 2.964 7.002 ( -6.754 -2.584 -1.327) 7.352 7.190 ( -4.462 -6.669 -2.826) 8.507 7.553 ( 1.760 1.492 5.755) 6.200 7.751 ( 0.687 -0.580 4.785) 4.869 7.783 ( -2.254 -0.392 3.275) 3.995 8.040 ( -3.167 -2.519 3.167) 5.139 8.259 ( 1.423 -0.650 0.328) 1.598 8.402 ( 3.234 3.801 -1.735) 5.284 8.714 ( 1.958 2.775 1.563) 3.739 8.740 ( 1.368 3.148 0.267) 3.442 8.837 ( 0.954 -3.214 0.278) 3.364 8.924 ( -3.911 -1.950 1.225) 4.539 ======================= Grid point 188 (72/78) ======================= q-point: (-0.25 -0.38 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( 1.085 0.003 -0.172) 1.099 1.216 ( -0.180 0.254 -1.960) 1.985 1.222 ( -0.817 -0.213 -1.622) 1.829 1.755 ( 1.207 -2.585 -13.493) 13.791 1.798 ( -4.371 2.780 -15.252) 16.108 2.075 ( -1.696 -0.241 2.797) 3.280 2.434 ( 3.736 0.606 4.054) 5.547 2.567 ( 3.522 -0.954 5.319) 6.451 2.650 ( 1.065 0.040 4.854) 4.970 2.723 ( -6.777 0.359 2.643) 7.283 3.094 ( 2.753 -0.063 8.234) 8.682 3.132 ( -1.803 0.078 9.637) 9.805 3.225 ( -4.259 -0.248 -12.084) 12.815 3.519 ( 6.611 0.489 -10.171) 12.140 3.719 ( 7.196 -1.841 5.906) 9.489 3.789 ( 1.433 2.943 4.837) 5.841 3.969 ( -5.437 -2.517 -4.462) 7.470 4.127 ( -2.188 1.306 -1.445) 2.929 4.432 ( 7.210 -1.578 -3.368) 8.113 4.504 ( -1.035 1.423 -3.323) 3.760 4.836 ( -6.541 -0.031 -2.124) 6.878 5.489 ( 3.014 0.049 -8.091) 8.635 5.796 ( 3.086 0.244 -2.745) 4.137 5.852 ( -4.161 -0.318 -2.415) 4.822 6.157 ( 1.041 0.748 -1.724) 2.148 6.173 ( -0.860 -0.876 -2.112) 2.443 6.417 ( -1.180 -0.294 -8.234) 8.323 6.628 ( 9.510 0.528 7.708) 12.253 6.835 ( 0.998 0.403 1.395) 1.762 6.887 ( -0.546 1.499 -0.438) 1.655 6.972 ( -8.413 -2.938 5.247) 10.341 7.109 ( -7.102 0.905 -2.472) 7.574 7.639 ( 2.400 0.027 3.467) 4.217 7.791 ( -0.131 0.808 0.941) 1.247 7.808 ( -1.955 -0.805 0.050) 2.115 8.066 ( -2.100 -0.357 3.417) 4.027 8.266 ( -0.317 0.625 0.569) 0.902 8.402 ( 3.628 -0.152 -2.133) 4.211 8.734 ( 1.951 1.020 0.354) 2.230 8.760 ( -0.678 -1.981 -0.337) 2.121 8.850 ( 2.474 1.161 2.770) 3.891 8.954 ( -2.159 -0.309 4.238) 4.766 ======================= Grid point 196 (73/78) ======================= q-point: (-0.25 -0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 78 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.601 ( -0.000 -0.000 0.911) 0.911 1.150 ( 0.000 0.000 -7.590) 7.590 1.150 ( 0.000 0.000 -7.590) 7.590 1.547 ( 0.000 0.000 -13.128) 13.128 1.547 ( 0.000 0.000 -13.128) 13.128 2.123 ( -0.000 -0.000 4.868) 4.868 2.381 ( 0.000 0.000 -16.162) 16.162 2.695 ( -0.000 -0.000 7.368) 7.368 2.714 ( -0.000 -0.000 3.166) 3.166 2.714 ( -0.000 -0.000 3.166) 3.166 3.005 ( 0.000 0.000 -9.692) 9.692 3.259 ( -0.000 -0.000 8.358) 8.358 3.259 ( -0.000 -0.000 8.358) 8.358 3.384 ( 0.000 0.000 -12.096) 12.096 3.835 ( 0.000 0.000 -3.511) 3.511 3.913 ( -0.000 -0.000 7.780) 7.780 3.913 ( -0.000 -0.000 7.780) 7.780 4.064 ( 0.000 0.000 -3.310) 3.310 4.448 ( 0.000 0.000 -2.455) 2.455 4.448 ( 0.000 0.000 -2.455) 2.455 4.737 ( 0.000 0.000 -3.500) 3.500 5.401 ( 0.000 0.000 -6.460) 6.460 5.802 ( -0.000 -0.000 0.046) 0.046 5.802 ( -0.000 -0.000 0.046) 0.046 6.151 ( 0.000 0.000 -0.401) 0.401 6.151 ( 0.000 0.000 -0.401) 0.401 6.263 ( 0.000 0.000 -8.999) 8.999 6.860 ( 0.000 0.000 -2.025) 2.025 6.878 ( -0.000 -0.000 1.949) 1.949 6.878 ( -0.000 -0.000 1.949) 1.949 6.934 ( -0.000 -0.000 9.550) 9.550 7.051 ( -0.000 -0.000 4.370) 4.370 7.681 ( -0.000 -0.000 0.132) 0.132 7.760 ( 0.000 0.000 -4.732) 4.732 7.760 ( 0.000 0.000 -4.732) 4.732 8.107 ( -0.000 -0.000 3.238) 3.238 8.268 ( -0.000 -0.000 1.028) 1.028 8.407 ( 0.000 0.000 -1.224) 1.224 8.764 ( -0.000 -0.000 1.709) 1.709 8.764 ( -0.000 -0.000 1.709) 1.709 8.890 ( -0.000 -0.000 1.846) 1.846 9.021 ( -0.000 -0.000 4.618) 4.618 ======================= Grid point 240 (74/78) ======================= q-point: (-0.38 0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 148 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.590 ( 1.621 -0.048 -0.000) 1.622 1.227 ( 0.786 -0.220 -0.000) 0.816 1.246 ( -0.504 0.199 0.000) 0.542 1.901 ( 9.101 1.269 -0.000) 9.189 1.935 ( 13.293 0.229 -0.000) 13.295 2.237 ( -4.716 0.569 0.000) 4.750 2.295 ( -3.731 1.160 0.000) 3.907 2.414 ( -0.996 -5.932 -0.000) 6.015 2.520 ( -1.230 4.273 0.000) 4.446 2.754 ( -6.843 -1.282 0.000) 6.962 2.786 ( 0.186 -3.883 -0.000) 3.887 2.929 ( -5.289 3.056 0.000) 6.108 3.326 ( 12.616 3.527 -0.000) 13.100 3.512 ( -2.633 -0.911 0.000) 2.786 3.652 ( -4.431 -4.511 -0.000) 6.324 3.754 ( 12.552 2.537 -0.000) 12.806 4.161 ( -5.495 0.593 0.000) 5.527 4.180 ( 6.911 1.466 -0.000) 7.065 4.417 ( 4.542 -4.432 -0.000) 6.346 4.605 ( 0.564 2.960 0.000) 3.013 5.006 ( -7.282 -0.497 0.000) 7.299 5.649 ( 7.848 -0.172 -0.000) 7.849 5.881 ( 0.674 4.082 0.000) 4.137 6.031 ( -8.273 -3.563 0.000) 9.008 6.238 ( 1.888 0.265 -0.000) 1.906 6.266 ( 0.632 -1.512 -0.000) 1.638 6.435 ( 2.562 -1.764 -0.000) 3.111 6.552 ( 3.600 2.531 -0.000) 4.400 6.798 ( -0.138 3.126 0.000) 3.129 6.859 ( -2.572 -0.966 0.000) 2.748 7.055 ( -0.826 -4.560 -0.000) 4.634 7.330 ( -9.209 2.230 0.000) 9.475 7.437 ( -0.876 -0.424 0.000) 0.973 7.615 ( 1.633 1.588 -0.000) 2.278 7.750 ( -4.862 -1.779 0.000) 5.177 8.016 ( -2.893 -1.193 0.000) 3.129 8.237 ( 2.062 3.289 0.000) 3.882 8.409 ( 2.224 -0.456 -0.000) 2.270 8.597 ( 7.807 -1.682 -0.000) 7.986 8.722 ( 1.982 0.000 -0.000) 1.982 8.849 ( -2.556 2.504 0.000) 3.578 8.995 ( -5.928 -1.539 0.000) 6.125 ======================= Grid point 247 (75/78) ======================= q-point: ( 0.50 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 144 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.602 ( 0.977 1.008 0.000) 1.404 1.235 ( 0.124 0.333 0.000) 0.355 1.241 ( -0.019 -0.239 -0.000) 0.240 1.992 ( -0.577 -1.711 -0.000) 1.806 2.074 ( 4.692 4.756 0.000) 6.681 2.159 ( 0.209 0.207 -0.000) 0.294 2.251 ( 2.992 1.835 -0.000) 3.510 2.391 ( 0.475 3.818 0.000) 3.847 2.561 ( -0.603 -3.845 -0.000) 3.892 2.666 ( -4.675 -2.827 0.000) 5.464 2.794 ( -2.237 2.172 0.000) 3.117 2.874 ( -2.284 -6.141 -0.000) 6.552 3.453 ( 10.379 5.564 -0.000) 11.777 3.486 ( -2.782 -2.256 0.000) 3.582 3.591 ( -0.390 4.489 0.000) 4.506 3.954 ( 4.088 -1.127 -0.000) 4.241 4.002 ( -1.286 3.415 0.000) 3.649 4.247 ( -1.708 -3.589 -0.000) 3.975 4.429 ( 8.158 11.050 0.000) 13.736 4.671 ( -2.283 -4.423 -0.000) 4.977 4.924 ( -4.504 -3.784 0.000) 5.882 5.718 ( 4.312 4.637 0.000) 6.332 5.884 ( 2.310 -3.104 -0.000) 3.869 5.956 ( -6.255 -1.383 0.000) 6.406 6.236 ( 1.845 1.938 0.000) 2.676 6.295 ( -1.814 -1.085 0.000) 2.114 6.434 ( 2.388 2.905 0.000) 3.761 6.617 ( 0.450 -0.308 -0.000) 0.546 6.782 ( 3.482 0.418 -0.000) 3.507 6.830 ( -1.601 -0.483 0.000) 1.673 7.069 ( -5.568 -1.114 0.000) 5.679 7.240 ( -4.086 -6.851 -0.000) 7.976 7.433 ( 0.252 0.589 0.000) 0.641 7.643 ( 2.558 -0.721 -0.000) 2.658 7.697 ( -3.495 -0.127 0.000) 3.497 7.986 ( -3.241 -2.747 0.000) 4.248 8.258 ( 1.796 -0.236 -0.000) 1.811 8.429 ( 3.795 4.456 0.000) 5.853 8.653 ( 1.889 3.472 0.000) 3.953 8.742 ( 2.920 2.988 0.000) 4.178 8.855 ( -0.137 -4.801 -0.000) 4.803 8.922 ( -5.616 -2.289 0.000) 6.064 ======================= Grid point 249 (76/78) ======================= q-point: (-0.38 -0.50 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 256 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.604 ( 0.952 -0.006 -0.683) 1.172 1.236 ( 0.349 -0.014 -0.056) 0.353 1.240 ( -0.254 0.019 -0.085) 0.269 1.966 ( 3.122 0.158 -1.364) 3.411 2.084 ( 4.166 -1.122 -1.957) 4.738 2.141 ( -4.339 1.703 -4.931) 6.785 2.300 ( 1.394 -0.369 2.861) 3.204 2.437 ( 5.182 -0.849 1.234) 5.394 2.528 ( 0.498 0.833 2.073) 2.289 2.650 ( -7.615 -0.316 1.190) 7.714 2.840 ( 0.355 -1.558 6.188) 6.391 2.883 ( -4.678 1.437 5.362) 7.260 3.436 ( -3.799 0.064 -2.427) 4.509 3.541 ( 11.217 2.405 2.418) 11.724 3.637 ( 0.852 -3.275 1.852) 3.858 3.861 ( 5.533 1.532 -6.153) 8.415 4.075 ( -5.521 -1.317 1.328) 5.830 4.190 ( -0.716 0.937 -3.605) 3.793 4.520 ( 8.660 -1.871 -1.902) 9.062 4.596 ( 0.238 1.823 -2.100) 2.791 4.887 ( -7.041 -0.207 -1.041) 7.121 5.713 ( 5.138 -0.047 -5.022) 7.185 5.873 ( 0.098 2.340 -1.540) 2.803 5.914 ( -5.385 -2.286 -1.256) 5.984 6.240 ( 1.334 -0.150 -2.831) 3.133 6.254 ( -0.364 -0.001 -2.176) 2.206 6.465 ( 2.231 -0.333 1.518) 2.719 6.592 ( 3.357 0.594 -2.750) 4.380 6.805 ( 0.940 0.986 0.512) 1.455 6.842 ( -2.383 -0.472 1.543) 2.878 7.001 ( -2.921 -1.454 -3.355) 4.680 7.185 ( -6.897 0.801 -1.952) 7.213 7.479 ( 1.280 -0.052 5.153) 5.310 7.679 ( 1.974 1.099 4.066) 4.652 7.721 ( -3.089 -1.194 3.840) 5.071 7.976 ( -3.597 -0.076 1.935) 4.085 8.263 ( 1.157 0.488 -0.063) 1.258 8.456 ( 4.290 -0.118 -1.164) 4.447 8.701 ( 3.556 -0.861 2.791) 4.602 8.770 ( 3.426 -0.972 0.225) 3.568 8.806 ( -1.676 2.723 -1.155) 3.399 8.897 ( -6.136 -1.006 -0.035) 6.218 ======================= Grid point 257 (77/78) ======================= q-point: (-0.38 -0.38 0.38) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 76 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.600 ( 0.000 0.000 -0.728) 0.728 1.234 ( 0.000 0.000 -0.621) 0.621 1.234 ( 0.000 0.000 -0.621) 0.621 1.972 ( 0.000 0.000 -12.195) 12.195 1.972 ( 0.000 0.000 -12.195) 12.195 2.011 ( -0.000 -0.000 2.362) 2.362 2.397 ( -0.000 -0.000 6.165) 6.165 2.563 ( -0.000 -0.000 2.014) 2.014 2.586 ( -0.000 -0.000 4.808) 4.808 2.586 ( -0.000 -0.000 4.808) 4.808 2.963 ( -0.000 -0.000 9.757) 9.757 2.963 ( -0.000 -0.000 9.757) 9.757 3.335 ( 0.000 0.000 -6.993) 6.993 3.705 ( -0.000 -0.000 5.190) 5.190 3.705 ( -0.000 -0.000 5.190) 5.190 3.754 ( 0.000 0.000 -10.323) 10.323 3.998 ( 0.000 0.000 -6.163) 6.163 4.136 ( 0.000 0.000 -1.929) 1.929 4.553 ( 0.000 0.000 -3.701) 3.701 4.553 ( 0.000 0.000 -3.701) 3.701 4.804 ( 0.000 0.000 -1.504) 1.504 5.645 ( 0.000 0.000 -8.861) 8.861 5.850 ( 0.000 0.000 -1.887) 1.887 5.850 ( 0.000 0.000 -1.887) 1.887 6.204 ( 0.000 0.000 -3.160) 3.160 6.204 ( 0.000 0.000 -3.160) 3.160 6.524 ( 0.000 0.000 -4.052) 4.052 6.593 ( -0.000 -0.000 5.558) 5.558 6.829 ( -0.000 -0.000 1.013) 1.013 6.829 ( -0.000 -0.000 1.013) 1.013 6.916 ( 0.000 0.000 -2.981) 2.981 7.098 ( 0.000 0.000 -2.730) 2.730 7.585 ( -0.000 -0.000 6.229) 6.229 7.759 ( -0.000 -0.000 3.955) 3.955 7.759 ( -0.000 -0.000 3.955) 3.955 7.985 ( -0.000 -0.000 3.424) 3.424 8.269 ( 0.000 0.000 -0.240) 0.240 8.467 ( 0.000 0.000 -2.172) 2.172 8.767 ( 0.000 0.000 -1.611) 1.611 8.767 ( 0.000 0.000 -1.611) 1.611 8.817 ( -0.000 -0.000 5.047) 5.047 8.864 ( -0.000 -0.000 2.887) 2.887 ======================= Grid point 318 (78/78) ======================= q-point: (-0.50 -0.50 0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 8.58e-05 2.32e-04 2.32e-04 2.32e-04 2.32e-04 2.32e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 1.65e-04 Number of triplets: 46 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.617 ( -0.000 -0.000 0.000) 0.000 1.239 ( -0.000 -0.000 0.000) 0.000 1.239 ( -0.000 -0.000 0.000) 0.000 1.979 ( -0.000 -0.000 0.000) 0.000 2.147 ( -0.000 -0.000 0.000) 0.000 2.147 ( -0.000 -0.000 0.000) 0.000 2.293 ( -0.000 -0.000 0.000) 0.000 2.525 ( -0.000 -0.000 0.000) 0.000 2.525 ( -0.000 -0.000 0.000) 0.000 2.528 ( -0.000 -0.000 0.000) 0.000 2.794 ( -0.000 -0.000 0.000) 0.000 2.794 ( -0.000 -0.000 0.000) 0.000 3.421 ( -0.000 -0.000 0.000) 0.000 3.628 ( -0.000 -0.000 0.000) 0.000 3.628 ( -0.000 -0.000 0.000) 0.000 3.977 ( -0.000 -0.000 0.000) 0.000 3.984 ( 0.000 0.000 -0.000) 0.000 4.215 ( -0.000 -0.000 0.000) 0.000 4.615 ( -0.000 -0.000 0.000) 0.000 4.615 ( -0.000 -0.000 0.000) 0.000 4.827 ( -0.000 -0.000 0.000) 0.000 5.800 ( -0.000 -0.000 0.000) 0.000 5.877 ( -0.000 -0.000 0.000) 0.000 5.877 ( -0.000 -0.000 0.000) 0.000 6.272 ( -0.000 -0.000 0.000) 0.000 6.272 ( -0.000 -0.000 0.000) 0.000 6.460 ( -0.000 -0.000 0.000) 0.000 6.643 ( -0.000 -0.000 0.000) 0.000 6.821 ( -0.000 -0.000 0.000) 0.000 6.821 ( -0.000 -0.000 0.000) 0.000 6.990 ( -0.000 -0.000 0.000) 0.000 7.152 ( -0.000 -0.000 0.000) 0.000 7.444 ( -0.000 -0.000 0.000) 0.000 7.665 ( -0.000 -0.000 0.000) 0.000 7.665 ( -0.000 -0.000 0.000) 0.000 7.930 ( -0.000 -0.000 0.000) 0.000 8.273 ( -0.000 -0.000 0.000) 0.000 8.507 ( -0.000 -0.000 0.000) 0.000 8.707 ( -0.000 -0.000 0.000) 0.000 8.803 ( -0.000 -0.000 0.000) 0.000 8.803 ( -0.000 -0.000 0.000) 0.000 8.834 ( -0.000 -0.000 0.000) 0.000 =================== 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 3/21504 10.0 8.803 8.803 11.022 -0.000 -0.000 0.000 3/21504 20.0 4.620 4.620 4.964 -0.000 -0.000 0.000 3/21504 30.0 3.200 3.200 3.543 -0.000 -0.000 0.000 3/21504 40.0 2.446 2.446 2.751 -0.000 -0.000 0.000 3/21504 50.0 1.976 1.976 2.222 -0.000 -0.000 0.000 3/21504 60.0 1.655 1.655 1.848 -0.000 -0.000 0.000 3/21504 70.0 1.424 1.424 1.575 -0.000 -0.000 0.000 3/21504 80.0 1.251 1.251 1.370 -0.000 -0.000 0.000 3/21504 90.0 1.117 1.117 1.212 -0.000 -0.000 0.000 3/21504 100.0 1.009 1.009 1.087 -0.000 -0.000 0.000 3/21504 110.0 0.921 0.921 0.986 -0.000 -0.000 0.000 3/21504 120.0 0.848 0.848 0.903 -0.000 -0.000 0.000 3/21504 130.0 0.786 0.786 0.832 -0.000 -0.000 0.000 3/21504 140.0 0.732 0.732 0.772 -0.000 -0.000 0.000 3/21504 150.0 0.686 0.686 0.721 -0.000 -0.000 0.000 3/21504 160.0 0.645 0.645 0.676 -0.000 -0.000 0.000 3/21504 170.0 0.609 0.609 0.636 -0.000 -0.000 0.000 3/21504 180.0 0.576 0.576 0.601 -0.000 -0.000 0.000 3/21504 190.0 0.547 0.547 0.569 -0.000 -0.000 0.000 3/21504 200.0 0.521 0.521 0.541 -0.000 -0.000 0.000 3/21504 210.0 0.497 0.497 0.515 -0.000 -0.000 0.000 3/21504 220.0 0.475 0.475 0.492 -0.000 -0.000 0.000 3/21504 230.0 0.455 0.455 0.471 -0.000 -0.000 0.000 3/21504 240.0 0.437 0.437 0.451 -0.000 -0.000 0.000 3/21504 250.0 0.420 0.420 0.433 -0.000 -0.000 0.000 3/21504 260.0 0.404 0.404 0.417 -0.000 -0.000 0.000 3/21504 270.0 0.390 0.390 0.402 -0.000 -0.000 0.000 3/21504 280.0 0.376 0.376 0.387 -0.000 -0.000 0.000 3/21504 290.0 0.363 0.363 0.374 -0.000 -0.000 0.000 3/21504 300.0 0.352 0.352 0.362 -0.000 -0.000 0.000 3/21504 310.0 0.340 0.340 0.350 -0.000 -0.000 0.000 3/21504 320.0 0.330 0.330 0.339 -0.000 -0.000 0.000 3/21504 330.0 0.320 0.320 0.329 -0.000 -0.000 0.000 3/21504 340.0 0.311 0.311 0.319 -0.000 -0.000 0.000 3/21504 350.0 0.302 0.302 0.310 -0.000 -0.000 0.000 3/21504 360.0 0.294 0.294 0.302 -0.000 -0.000 0.000 3/21504 370.0 0.286 0.286 0.294 -0.000 -0.000 0.000 3/21504 380.0 0.279 0.279 0.286 -0.000 -0.000 0.000 3/21504 390.0 0.272 0.272 0.279 -0.000 -0.000 0.000 3/21504 400.0 0.265 0.265 0.272 -0.000 -0.000 0.000 3/21504 410.0 0.259 0.259 0.265 -0.000 -0.000 0.000 3/21504 420.0 0.253 0.253 0.259 -0.000 -0.000 0.000 3/21504 430.0 0.247 0.247 0.253 -0.000 -0.000 0.000 3/21504 440.0 0.241 0.241 0.247 -0.000 -0.000 0.000 3/21504 450.0 0.236 0.236 0.242 -0.000 -0.000 0.000 3/21504 460.0 0.231 0.231 0.237 -0.000 -0.000 0.000 3/21504 470.0 0.226 0.226 0.232 -0.000 -0.000 0.000 3/21504 480.0 0.221 0.221 0.227 -0.000 -0.000 0.000 3/21504 490.0 0.217 0.217 0.222 -0.000 -0.000 0.000 3/21504 500.0 0.213 0.213 0.218 -0.000 -0.000 0.000 3/21504 510.0 0.209 0.209 0.213 -0.000 -0.000 0.000 3/21504 520.0 0.205 0.205 0.209 -0.000 -0.000 0.000 3/21504 530.0 0.201 0.201 0.205 -0.000 -0.000 0.000 3/21504 540.0 0.197 0.197 0.202 -0.000 -0.000 0.000 3/21504 550.0 0.194 0.194 0.198 -0.000 -0.000 0.000 3/21504 560.0 0.190 0.190 0.194 -0.000 -0.000 0.000 3/21504 570.0 0.187 0.187 0.191 -0.000 -0.000 0.000 3/21504 580.0 0.184 0.184 0.188 -0.000 -0.000 0.000 3/21504 590.0 0.181 0.181 0.185 -0.000 -0.000 0.000 3/21504 600.0 0.178 0.178 0.182 -0.000 -0.000 0.000 3/21504 610.0 0.175 0.175 0.179 -0.000 -0.000 0.000 3/21504 620.0 0.172 0.172 0.176 -0.000 -0.000 0.000 3/21504 630.0 0.169 0.169 0.173 -0.000 -0.000 0.000 3/21504 640.0 0.167 0.167 0.170 -0.000 -0.000 0.000 3/21504 650.0 0.164 0.164 0.168 -0.000 -0.000 0.000 3/21504 660.0 0.162 0.162 0.165 -0.000 -0.000 0.000 3/21504 670.0 0.159 0.159 0.163 -0.000 -0.000 0.000 3/21504 680.0 0.157 0.157 0.160 -0.000 -0.000 0.000 3/21504 690.0 0.155 0.155 0.158 -0.000 -0.000 0.000 3/21504 700.0 0.152 0.152 0.156 -0.000 -0.000 0.000 3/21504 710.0 0.150 0.150 0.154 -0.000 -0.000 0.000 3/21504 720.0 0.148 0.148 0.151 -0.000 -0.000 0.000 3/21504 730.0 0.146 0.146 0.149 -0.000 -0.000 0.000 3/21504 740.0 0.144 0.144 0.147 -0.000 -0.000 0.000 3/21504 750.0 0.142 0.142 0.145 -0.000 -0.000 0.000 3/21504 760.0 0.140 0.140 0.143 -0.000 -0.000 0.000 3/21504 770.0 0.139 0.139 0.142 -0.000 -0.000 0.000 3/21504 780.0 0.137 0.137 0.140 -0.000 -0.000 0.000 3/21504 790.0 0.135 0.135 0.138 -0.000 -0.000 0.000 3/21504 800.0 0.133 0.133 0.136 -0.000 -0.000 0.000 3/21504 810.0 0.132 0.132 0.135 -0.000 -0.000 0.000 3/21504 820.0 0.130 0.130 0.133 -0.000 -0.000 0.000 3/21504 830.0 0.129 0.129 0.131 -0.000 -0.000 0.000 3/21504 840.0 0.127 0.127 0.130 -0.000 -0.000 0.000 3/21504 850.0 0.126 0.126 0.128 -0.000 -0.000 0.000 3/21504 860.0 0.124 0.124 0.127 -0.000 -0.000 0.000 3/21504 870.0 0.123 0.123 0.125 -0.000 -0.000 0.000 3/21504 880.0 0.121 0.121 0.124 -0.000 -0.000 0.000 3/21504 890.0 0.120 0.120 0.123 -0.000 -0.000 0.000 3/21504 900.0 0.119 0.119 0.121 -0.000 -0.000 0.000 3/21504 910.0 0.117 0.117 0.120 -0.000 -0.000 0.000 3/21504 920.0 0.116 0.116 0.119 -0.000 -0.000 0.000 3/21504 930.0 0.115 0.115 0.117 -0.000 -0.000 0.000 3/21504 940.0 0.114 0.114 0.116 -0.000 -0.000 0.000 3/21504 950.0 0.112 0.112 0.115 -0.000 -0.000 0.000 3/21504 960.0 0.111 0.111 0.114 -0.000 -0.000 0.000 3/21504 970.0 0.110 0.110 0.112 -0.000 -0.000 0.000 3/21504 980.0 0.109 0.109 0.111 -0.000 -0.000 0.000 3/21504 990.0 0.108 0.108 0.110 -0.000 -0.000 0.000 3/21504 1000.0 0.107 0.107 0.109 -0.000 -0.000 0.000 3/21504 Thermal conductivity related properties were written into "kappa-m888.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 09:31:14]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|