----------------------------- ------- calculate fc2 ------- ----------------------------- _ _ __ | |__ ___ _ __ ___ _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ | '_ \| | | | | |_) | | | | (_) | | | | (_) || |_) | |_| | | .__/|_| |_|\___/|_| |_|\___(_) .__/ \__, | |_| |_| |___/ 2.47.1 -------------------------[time 2026-01-08 20:16:04]------------------------- Compiled with OpenMP support (max 128 threads). Running in phonopy.load mode. Python version 3.14.2 Spglib version 2.6.1 Crystal structure was read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". Unit of length: angstrom Settings: Supercell: [1 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) Number of symmetry operations in supercell: 24 ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.825525620000004 0.000000000000000 0.000000000000000 b 0.000000000000000 4.297384389999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.627485890000001 Atomic positions (fractional): *1 Sr 0.64124344437358 0.75000000000000 0.50455792696792 87.620 *2 Sr 0.77701072179957 0.25000000000000 0.29626705796986 87.620 3 Sr 0.85875655562642 0.25000000000000 0.00455792696792 87.620 4 Sr 0.14124344437358 0.75000000000000 0.99544207303208 87.620 *5 Sr 0.92375647706319 0.75000000000000 0.60548047252956 87.620 6 Sr 0.35875655562642 0.25000000000000 0.49544207303208 87.620 7 Sr 0.72298927820043 0.75000000000000 0.79626705796986 87.620 8 Sr 0.42375647706319 0.75000000000000 0.89451952747044 87.620 9 Sr 0.57624352293681 0.25000000000000 0.10548047252956 87.620 10 Sr 0.07624352293681 0.25000000000000 0.39451952747044 87.620 11 Sr 0.27701072179957 0.25000000000000 0.20373294203014 87.620 12 Sr 0.22298927820043 0.75000000000000 0.70373294203014 87.620 *13 In 0.44930676116810 0.75000000000000 0.29888586625288 114.818 14 In 0.94930676116810 0.75000000000000 0.20111413374712 114.818 15 In 0.05069323883189 0.25000000000000 0.79888586625288 114.818 16 In 0.55069323883190 0.25000000000000 0.70111413374712 114.818 *17 P 0.25956980040891 0.75000000000000 0.37135231722966 30.974 *18 P 0.59127200999406 0.25000000000000 0.88571428766558 30.974 19 P 0.09127200999406 0.25000000000000 0.61428571233442 30.974 20 P 0.40872799000594 0.75000000000000 0.11428571233442 30.974 21 P 0.24043019959108 0.25000000000000 0.87135231722966 30.974 *22 P 0.54929852707263 0.25000000000000 0.35747899854727 30.974 23 P 0.45070147292737 0.75000000000000 0.64252100145273 30.974 24 P 0.95070147292737 0.75000000000000 0.85747899854727 30.974 25 P 0.04929852707263 0.25000000000000 0.14252100145273 30.974 26 P 0.75956980040891 0.75000000000000 0.12864768277034 30.974 27 P 0.90872799000594 0.75000000000000 0.38571428766558 30.974 28 P 0.74043019959109 0.25000000000000 0.62864768277034 30.974 -------------------------------- unit cell --------------------------------- Lattice vectors: a 12.825525620000004 0.000000000000000 0.000000000000000 b 0.000000000000000 4.297384389999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.627485890000001 Atomic positions (fractional): *1 Sr 0.64124344437358 0.75000000000000 0.50455792696792 87.620 > 1 *2 Sr 0.77701072179957 0.25000000000000 0.29626705796986 87.620 > 2 3 Sr 0.85875655562642 0.25000000000000 0.00455792696792 87.620 > 3 4 Sr 0.14124344437358 0.75000000000000 0.99544207303208 87.620 > 4 *5 Sr 0.92375647706319 0.75000000000000 0.60548047252956 87.620 > 5 6 Sr 0.35875655562642 0.25000000000000 0.49544207303208 87.620 > 6 7 Sr 0.72298927820043 0.75000000000000 0.79626705796986 87.620 > 7 8 Sr 0.42375647706319 0.75000000000000 0.89451952747044 87.620 > 8 9 Sr 0.57624352293681 0.25000000000000 0.10548047252956 87.620 > 9 10 Sr 0.07624352293681 0.25000000000000 0.39451952747044 87.620 > 10 11 Sr 0.27701072179957 0.25000000000000 0.20373294203014 87.620 > 11 12 Sr 0.22298927820043 0.75000000000000 0.70373294203014 87.620 > 12 *13 In 0.44930676116810 0.75000000000000 0.29888586625288 114.818 > 13 14 In 0.94930676116810 0.75000000000000 0.20111413374712 114.818 > 14 15 In 0.05069323883189 0.25000000000000 0.79888586625288 114.818 > 15 16 In 0.55069323883190 0.25000000000000 0.70111413374712 114.818 > 16 *17 P 0.25956980040891 0.75000000000000 0.37135231722966 30.974 > 17 *18 P 0.59127200999406 0.25000000000000 0.88571428766558 30.974 > 18 19 P 0.09127200999406 0.25000000000000 0.61428571233442 30.974 > 19 20 P 0.40872799000594 0.75000000000000 0.11428571233442 30.974 > 20 21 P 0.24043019959108 0.25000000000000 0.87135231722966 30.974 > 21 *22 P 0.54929852707263 0.25000000000000 0.35747899854727 30.974 > 22 23 P 0.45070147292737 0.75000000000000 0.64252100145273 30.974 > 23 24 P 0.95070147292737 0.75000000000000 0.85747899854727 30.974 > 24 25 P 0.04929852707263 0.25000000000000 0.14252100145273 30.974 > 25 26 P 0.75956980040891 0.75000000000000 0.12864768277034 30.974 > 26 27 P 0.90872799000594 0.75000000000000 0.38571428766558 30.974 > 27 28 P 0.74043019959109 0.25000000000000 0.62864768277034 30.974 > 28 -------------------------------- super cell -------------------------------- Lattice vectors: a 12.825525620000004 0.000000000000000 0.000000000000000 b 0.000000000000000 12.892153169999997 0.000000000000000 c 0.000000000000000 0.000000000000000 13.627485890000001 Atomic positions (fractional): *1 Sr 0.64124344437358 0.25000000000000 0.50455792696792 87.620 > 1 2 Sr 0.64124344437358 0.58333333333333 0.50455792696792 87.620 > 1 3 Sr 0.64124344437358 0.91666666666667 0.50455792696792 87.620 > 1 *4 Sr 0.77701072179957 0.08333333333333 0.29626705796986 87.620 > 2 5 Sr 0.77701072179957 0.41666666666667 0.29626705796986 87.620 > 2 6 Sr 0.77701072179957 0.75000000000000 0.29626705796986 87.620 > 2 7 Sr 0.85875655562642 0.08333333333333 0.00455792696792 87.620 > 3 8 Sr 0.85875655562642 0.41666666666667 0.00455792696792 87.620 > 3 9 Sr 0.85875655562642 0.75000000000000 0.00455792696792 87.620 > 3 10 Sr 0.14124344437358 0.25000000000000 0.99544207303208 87.620 > 4 11 Sr 0.14124344437358 0.58333333333333 0.99544207303208 87.620 > 4 12 Sr 0.14124344437358 0.91666666666667 0.99544207303208 87.620 > 4 *13 Sr 0.92375647706319 0.25000000000000 0.60548047252956 87.620 > 5 14 Sr 0.92375647706319 0.58333333333333 0.60548047252956 87.620 > 5 15 Sr 0.92375647706319 0.91666666666667 0.60548047252956 87.620 > 5 16 Sr 0.35875655562642 0.08333333333333 0.49544207303208 87.620 > 6 17 Sr 0.35875655562642 0.41666666666667 0.49544207303208 87.620 > 6 18 Sr 0.35875655562642 0.75000000000000 0.49544207303208 87.620 > 6 19 Sr 0.72298927820043 0.25000000000000 0.79626705796986 87.620 > 7 20 Sr 0.72298927820043 0.58333333333333 0.79626705796986 87.620 > 7 21 Sr 0.72298927820043 0.91666666666667 0.79626705796986 87.620 > 7 22 Sr 0.42375647706319 0.25000000000000 0.89451952747044 87.620 > 8 23 Sr 0.42375647706319 0.58333333333333 0.89451952747044 87.620 > 8 24 Sr 0.42375647706319 0.91666666666667 0.89451952747044 87.620 > 8 25 Sr 0.57624352293681 0.08333333333333 0.10548047252956 87.620 > 9 26 Sr 0.57624352293681 0.41666666666667 0.10548047252956 87.620 > 9 27 Sr 0.57624352293681 0.75000000000000 0.10548047252956 87.620 > 9 28 Sr 0.07624352293681 0.08333333333333 0.39451952747044 87.620 > 10 29 Sr 0.07624352293681 0.41666666666667 0.39451952747044 87.620 > 10 30 Sr 0.07624352293681 0.75000000000000 0.39451952747044 87.620 > 10 31 Sr 0.27701072179957 0.08333333333333 0.20373294203014 87.620 > 11 32 Sr 0.27701072179957 0.41666666666667 0.20373294203014 87.620 > 11 33 Sr 0.27701072179957 0.75000000000000 0.20373294203014 87.620 > 11 34 Sr 0.22298927820043 0.25000000000000 0.70373294203014 87.620 > 12 35 Sr 0.22298927820043 0.58333333333333 0.70373294203014 87.620 > 12 36 Sr 0.22298927820043 0.91666666666667 0.70373294203014 87.620 > 12 *37 In 0.44930676116810 0.25000000000000 0.29888586625288 114.818 > 13 38 In 0.44930676116810 0.58333333333333 0.29888586625288 114.818 > 13 39 In 0.44930676116810 0.91666666666667 0.29888586625288 114.818 > 13 40 In 0.94930676116810 0.25000000000000 0.20111413374712 114.818 > 14 41 In 0.94930676116810 0.58333333333333 0.20111413374712 114.818 > 14 42 In 0.94930676116810 0.91666666666667 0.20111413374712 114.818 > 14 43 In 0.05069323883189 0.08333333333333 0.79888586625288 114.818 > 15 44 In 0.05069323883189 0.41666666666667 0.79888586625288 114.818 > 15 45 In 0.05069323883189 0.75000000000000 0.79888586625288 114.818 > 15 46 In 0.55069323883190 0.08333333333333 0.70111413374712 114.818 > 16 47 In 0.55069323883190 0.41666666666667 0.70111413374712 114.818 > 16 48 In 0.55069323883190 0.75000000000000 0.70111413374712 114.818 > 16 *49 P 0.25956980040891 0.25000000000000 0.37135231722966 30.974 > 17 50 P 0.25956980040891 0.58333333333333 0.37135231722966 30.974 > 17 51 P 0.25956980040891 0.91666666666667 0.37135231722966 30.974 > 17 *52 P 0.59127200999406 0.08333333333333 0.88571428766558 30.974 > 18 53 P 0.59127200999406 0.41666666666667 0.88571428766558 30.974 > 18 54 P 0.59127200999406 0.75000000000000 0.88571428766558 30.974 > 18 55 P 0.09127200999406 0.08333333333333 0.61428571233442 30.974 > 19 56 P 0.09127200999406 0.41666666666667 0.61428571233442 30.974 > 19 57 P 0.09127200999406 0.75000000000000 0.61428571233442 30.974 > 19 58 P 0.40872799000594 0.25000000000000 0.11428571233442 30.974 > 20 59 P 0.40872799000594 0.58333333333333 0.11428571233442 30.974 > 20 60 P 0.40872799000594 0.91666666666667 0.11428571233442 30.974 > 20 61 P 0.24043019959108 0.08333333333333 0.87135231722966 30.974 > 21 62 P 0.24043019959108 0.41666666666667 0.87135231722966 30.974 > 21 63 P 0.24043019959108 0.75000000000000 0.87135231722966 30.974 > 21 *64 P 0.54929852707263 0.08333333333333 0.35747899854727 30.974 > 22 65 P 0.54929852707263 0.41666666666667 0.35747899854727 30.974 > 22 66 P 0.54929852707263 0.75000000000000 0.35747899854727 30.974 > 22 67 P 0.45070147292737 0.25000000000000 0.64252100145273 30.974 > 23 68 P 0.45070147292737 0.58333333333333 0.64252100145273 30.974 > 23 69 P 0.45070147292737 0.91666666666667 0.64252100145273 30.974 > 23 70 P 0.95070147292737 0.25000000000000 0.85747899854727 30.974 > 24 71 P 0.95070147292737 0.58333333333333 0.85747899854727 30.974 > 24 72 P 0.95070147292737 0.91666666666667 0.85747899854727 30.974 > 24 73 P 0.04929852707263 0.08333333333333 0.14252100145273 30.974 > 25 74 P 0.04929852707263 0.41666666666667 0.14252100145273 30.974 > 25 75 P 0.04929852707263 0.75000000000000 0.14252100145273 30.974 > 25 76 P 0.75956980040891 0.25000000000000 0.12864768277034 30.974 > 26 77 P 0.75956980040891 0.58333333333333 0.12864768277034 30.974 > 26 78 P 0.75956980040891 0.91666666666667 0.12864768277034 30.974 > 26 79 P 0.90872799000594 0.25000000000000 0.38571428766558 30.974 > 27 80 P 0.90872799000594 0.58333333333333 0.38571428766558 30.974 > 27 81 P 0.90872799000594 0.91666666666667 0.38571428766558 30.974 > 27 82 P 0.74043019959109 0.08333333333333 0.62864768277034 30.974 > 28 83 P 0.74043019959109 0.41666666666667 0.62864768277034 30.974 > 28 84 P 0.74043019959109 0.75000000000000 0.62864768277034 30.974 > 28 ---------------------------------------------------------------------------- NAC parameters were read from "phonopy_mlp_eval_fc2_dataset.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.2720911 0.0000000 0.0000000 0.0000000 12.9112264 0.0000000 0.0000000 0.0000000 10.2719443 -------------------------- Born effective charges -------------------------- 1 Sr 1.9088441 0.0000000 0.3291034 0.0000000 2.6645923 0.0000000 -0.0201440 0.0000000 2.6307896 2 Sr 2.1724037 0.0000000 -0.2928369 0.0000000 2.4451731 0.0000000 0.1213652 0.0000000 1.8154347 3 Sr 1.9088441 0.0000000 -0.3291034 0.0000000 2.6645923 0.0000000 0.0201440 0.0000000 2.6307896 4 Sr 1.9088441 0.0000000 -0.3291034 0.0000000 2.6645923 0.0000000 0.0201440 0.0000000 2.6307896 5 Sr 2.8765496 0.0000000 0.1540498 0.0000000 2.4122820 0.0000000 0.5483923 0.0000000 2.5496870 6 Sr 1.9088441 0.0000000 0.3291034 0.0000000 2.6645923 0.0000000 -0.0201440 0.0000000 2.6307896 7 Sr 2.1724037 0.0000000 0.2928369 0.0000000 2.4451731 0.0000000 -0.1213652 0.0000000 1.8154347 8 Sr 2.8765496 0.0000000 -0.1540498 0.0000000 2.4122820 0.0000000 -0.5483923 0.0000000 2.5496870 9 Sr 2.8765496 0.0000000 -0.1540498 0.0000000 2.4122820 0.0000000 -0.5483923 0.0000000 2.5496870 10 Sr 2.8765496 0.0000000 0.1540498 0.0000000 2.4122820 0.0000000 0.5483923 0.0000000 2.5496870 11 Sr 2.1724037 0.0000000 0.2928369 0.0000000 2.4451731 0.0000000 -0.1213652 0.0000000 1.8154347 12 Sr 2.1724037 0.0000000 -0.2928369 0.0000000 2.4451731 0.0000000 0.1213652 0.0000000 1.8154347 13 In 1.7681063 0.0000000 0.0047368 0.0000000 2.9270882 0.0000000 -0.2832676 0.0000000 1.9564856 14 In 1.7681063 0.0000000 -0.0047368 0.0000000 2.9270882 0.0000000 0.2832676 0.0000000 1.9564856 15 In 1.7681063 0.0000000 -0.0047368 0.0000000 2.9270882 0.0000000 0.2832676 0.0000000 1.9564856 16 In 1.7681063 0.0000000 0.0047368 0.0000000 2.9270882 0.0000000 -0.2832676 0.0000000 1.9564856 17 P -3.1507231 0.0000000 0.0788534 0.0000000 -3.4132935 0.0000000 0.2537283 0.0000000 -2.7154813 18 P -2.7885486 0.0000000 -0.0694627 0.0000000 -2.4251598 0.0000000 0.3268778 0.0000000 -3.7299596 19 P -2.7885486 0.0000000 0.0694627 0.0000000 -2.4251598 0.0000000 -0.3268778 0.0000000 -3.7299596 20 P -2.7885486 0.0000000 -0.0694627 0.0000000 -2.4251598 0.0000000 0.3268778 0.0000000 -3.7299596 21 P -3.1507231 0.0000000 -0.0788534 0.0000000 -3.4132935 0.0000000 -0.2537283 0.0000000 -2.7154813 22 P -2.7866321 0.0000000 -0.2009343 0.0000000 -4.6106824 0.0000000 -0.0385367 0.0000000 -2.5069560 23 P -2.7866321 0.0000000 -0.2009343 0.0000000 -4.6106824 0.0000000 -0.0385367 0.0000000 -2.5069560 24 P -2.7866321 0.0000000 0.2009343 0.0000000 -4.6106824 0.0000000 0.0385367 0.0000000 -2.5069560 25 P -2.7866321 0.0000000 0.2009343 0.0000000 -4.6106824 0.0000000 0.0385367 0.0000000 -2.5069560 26 P -3.1507231 0.0000000 -0.0788534 0.0000000 -3.4132935 0.0000000 -0.2537283 0.0000000 -2.7154813 27 P -2.7885486 0.0000000 0.0694627 0.0000000 -2.4251598 0.0000000 -0.3268778 0.0000000 -3.7299596 28 P -3.1507231 0.0000000 0.0788534 0.0000000 -3.4132935 0.0000000 0.2537283 0.0000000 -2.7154813 ---------------------------------------------------------------------------- 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: 252/252 Permutation basis: 10794/10794 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1456 Number of blocks in projector: 1456 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 392 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 196 Use standard eigh solver. Tree of FC basis block matrices: - (1456, 1421), data: False |-- (196, 196), data: True |-- (196, 196), data: True |-- (224, 217), data: True |-- (224, 217), data: True |-- (224, 217), data: True |-- (392, 378), data: True ----- Solver_atoms: 1 -- 84 / 84 Time (Solver_compr_matrix_reshape): 0.002 Solver_block: 100 / 480 - Time: 1.432 Solver_block: 200 / 480 - Time: 1.433 Solver_block: 300 / 480 - Time: 1.430 Solver_block: 400 / 480 - Time: 1.429 Solver_block: 480 / 480 - Time: 1.184 Solver: Calculate X.T @ X and X.T @ y (disp @ compr @ eigvecs).T @ (disp @ compr @ eigvecs): 6.941 --------------------------------- Symfc end -------------------------------- Max drift of force constants: 0.00000000 (xx) 0.00000000 (xx) Permutation basis: 252/252 Permutation basis: 10794/10794 Construct permutation basis matrix. Finding block diagonal structure in projector. Using scipy connected_components. Rank of projector: 1456 Number of blocks in projector: 1456 Finding block diagonal structure in projector. Using scipy connected_components. Number of blocks in projector (Sum rule): 6 --- Eigsh_solver_block: 1 / 6 --- Block_size: 392 Use standard eigh solver. --- Eigsh_solver_block: 2 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 3 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 4 / 6 --- Block_size: 224 Use standard eigh solver. --- Eigsh_solver_block: 5 / 6 --- Block_size: 196 Use standard eigh solver. --- Eigsh_solver_block: 6 / 6 --- Block_size: 196 Use standard eigh solver. Tree of FC basis block matrices: - (1456, 1421), data: False |-- (196, 196), data: True |-- (196, 196), data: True |-- (224, 217), data: True |-- (224, 217), data: True |-- (224, 217), data: True |-- (392, 378), data: True Max drift after symmetrization by symfc projector: 0.00000000 (xx) 0.00000000 (xx) 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 20:16:26]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate fc3 ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:16:27]------------------------- 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: force constants HDF5 data compression filter: gzip Crystal structure was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". Supercell (dim): [1 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.825525620000004 0.000000000000000 0.000000000000000 b 0.000000000000000 4.297384389999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.627485890000001 Atomic positions (fractional): 1 Sr 0.64124344437358 0.75000000000000 0.50455792696792 87.620 2 Sr 0.77701072179957 0.25000000000000 0.29626705796986 87.620 3 Sr 0.85875655562642 0.25000000000000 0.00455792696792 87.620 4 Sr 0.14124344437358 0.75000000000000 0.99544207303208 87.620 5 Sr 0.92375647706319 0.75000000000000 0.60548047252956 87.620 6 Sr 0.35875655562642 0.25000000000000 0.49544207303208 87.620 7 Sr 0.72298927820043 0.75000000000000 0.79626705796986 87.620 8 Sr 0.42375647706319 0.75000000000000 0.89451952747044 87.620 9 Sr 0.57624352293681 0.25000000000000 0.10548047252956 87.620 10 Sr 0.07624352293681 0.25000000000000 0.39451952747044 87.620 11 Sr 0.27701072179957 0.25000000000000 0.20373294203014 87.620 12 Sr 0.22298927820043 0.75000000000000 0.70373294203014 87.620 13 In 0.44930676116810 0.75000000000000 0.29888586625288 114.818 14 In 0.94930676116810 0.75000000000000 0.20111413374712 114.818 15 In 0.05069323883189 0.25000000000000 0.79888586625288 114.818 16 In 0.55069323883190 0.25000000000000 0.70111413374712 114.818 17 P 0.25956980040891 0.75000000000000 0.37135231722966 30.974 18 P 0.59127200999406 0.25000000000000 0.88571428766558 30.974 19 P 0.09127200999406 0.25000000000000 0.61428571233442 30.974 20 P 0.40872799000594 0.75000000000000 0.11428571233442 30.974 21 P 0.24043019959108 0.25000000000000 0.87135231722966 30.974 22 P 0.54929852707263 0.25000000000000 0.35747899854727 30.974 23 P 0.45070147292737 0.75000000000000 0.64252100145273 30.974 24 P 0.95070147292737 0.75000000000000 0.85747899854727 30.974 25 P 0.04929852707263 0.25000000000000 0.14252100145273 30.974 26 P 0.75956980040891 0.75000000000000 0.12864768277034 30.974 27 P 0.90872799000594 0.75000000000000 0.38571428766558 30.974 28 P 0.74043019959109 0.25000000000000 0.62864768277034 30.974 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.825525620000004 0.000000000000000 0.000000000000000 b 0.000000000000000 12.892153169999997 0.000000000000000 c 0.000000000000000 0.000000000000000 13.627485890000001 Atomic positions (fractional): 1 Sr 0.64124344437358 0.25000000000000 0.50455792696792 87.620 > 1 2 Sr 0.64124344437358 0.58333333333333 0.50455792696792 87.620 > 1 3 Sr 0.64124344437358 0.91666666666667 0.50455792696792 87.620 > 1 4 Sr 0.77701072179957 0.08333333333333 0.29626705796986 87.620 > 4 5 Sr 0.77701072179957 0.41666666666667 0.29626705796986 87.620 > 4 6 Sr 0.77701072179957 0.75000000000000 0.29626705796986 87.620 > 4 7 Sr 0.85875655562642 0.08333333333333 0.00455792696792 87.620 > 7 8 Sr 0.85875655562642 0.41666666666667 0.00455792696792 87.620 > 7 9 Sr 0.85875655562642 0.75000000000000 0.00455792696792 87.620 > 7 10 Sr 0.14124344437358 0.25000000000000 0.99544207303208 87.620 > 10 11 Sr 0.14124344437358 0.58333333333333 0.99544207303208 87.620 > 10 12 Sr 0.14124344437358 0.91666666666667 0.99544207303208 87.620 > 10 13 Sr 0.92375647706319 0.25000000000000 0.60548047252956 87.620 > 13 14 Sr 0.92375647706319 0.58333333333333 0.60548047252956 87.620 > 13 15 Sr 0.92375647706319 0.91666666666667 0.60548047252956 87.620 > 13 16 Sr 0.35875655562642 0.08333333333333 0.49544207303208 87.620 > 16 17 Sr 0.35875655562642 0.41666666666667 0.49544207303208 87.620 > 16 18 Sr 0.35875655562642 0.75000000000000 0.49544207303208 87.620 > 16 19 Sr 0.72298927820043 0.25000000000000 0.79626705796986 87.620 > 19 20 Sr 0.72298927820043 0.58333333333333 0.79626705796986 87.620 > 19 21 Sr 0.72298927820043 0.91666666666667 0.79626705796986 87.620 > 19 22 Sr 0.42375647706319 0.25000000000000 0.89451952747044 87.620 > 22 23 Sr 0.42375647706319 0.58333333333333 0.89451952747044 87.620 > 22 24 Sr 0.42375647706319 0.91666666666667 0.89451952747044 87.620 > 22 25 Sr 0.57624352293681 0.08333333333333 0.10548047252956 87.620 > 25 26 Sr 0.57624352293681 0.41666666666667 0.10548047252956 87.620 > 25 27 Sr 0.57624352293681 0.75000000000000 0.10548047252956 87.620 > 25 28 Sr 0.07624352293681 0.08333333333333 0.39451952747044 87.620 > 28 29 Sr 0.07624352293681 0.41666666666667 0.39451952747044 87.620 > 28 30 Sr 0.07624352293681 0.75000000000000 0.39451952747044 87.620 > 28 31 Sr 0.27701072179957 0.08333333333333 0.20373294203014 87.620 > 31 32 Sr 0.27701072179957 0.41666666666667 0.20373294203014 87.620 > 31 33 Sr 0.27701072179957 0.75000000000000 0.20373294203014 87.620 > 31 34 Sr 0.22298927820043 0.25000000000000 0.70373294203014 87.620 > 34 35 Sr 0.22298927820043 0.58333333333333 0.70373294203014 87.620 > 34 36 Sr 0.22298927820043 0.91666666666667 0.70373294203014 87.620 > 34 37 In 0.44930676116810 0.25000000000000 0.29888586625288 114.818 > 37 38 In 0.44930676116810 0.58333333333333 0.29888586625288 114.818 > 37 39 In 0.44930676116810 0.91666666666667 0.29888586625288 114.818 > 37 40 In 0.94930676116810 0.25000000000000 0.20111413374712 114.818 > 40 41 In 0.94930676116810 0.58333333333333 0.20111413374712 114.818 > 40 42 In 0.94930676116810 0.91666666666667 0.20111413374712 114.818 > 40 43 In 0.05069323883189 0.08333333333333 0.79888586625288 114.818 > 43 44 In 0.05069323883189 0.41666666666667 0.79888586625288 114.818 > 43 45 In 0.05069323883189 0.75000000000000 0.79888586625288 114.818 > 43 46 In 0.55069323883190 0.08333333333333 0.70111413374712 114.818 > 46 47 In 0.55069323883190 0.41666666666667 0.70111413374712 114.818 > 46 48 In 0.55069323883190 0.75000000000000 0.70111413374712 114.818 > 46 49 P 0.25956980040891 0.25000000000000 0.37135231722966 30.974 > 49 50 P 0.25956980040891 0.58333333333333 0.37135231722966 30.974 > 49 51 P 0.25956980040891 0.91666666666667 0.37135231722966 30.974 > 49 52 P 0.59127200999406 0.08333333333333 0.88571428766558 30.974 > 52 53 P 0.59127200999406 0.41666666666667 0.88571428766558 30.974 > 52 54 P 0.59127200999406 0.75000000000000 0.88571428766558 30.974 > 52 55 P 0.09127200999406 0.08333333333333 0.61428571233442 30.974 > 55 56 P 0.09127200999406 0.41666666666667 0.61428571233442 30.974 > 55 57 P 0.09127200999406 0.75000000000000 0.61428571233442 30.974 > 55 58 P 0.40872799000594 0.25000000000000 0.11428571233442 30.974 > 58 59 P 0.40872799000594 0.58333333333333 0.11428571233442 30.974 > 58 60 P 0.40872799000594 0.91666666666667 0.11428571233442 30.974 > 58 61 P 0.24043019959108 0.08333333333333 0.87135231722966 30.974 > 61 62 P 0.24043019959108 0.41666666666667 0.87135231722966 30.974 > 61 63 P 0.24043019959108 0.75000000000000 0.87135231722966 30.974 > 61 64 P 0.54929852707263 0.08333333333333 0.35747899854727 30.974 > 64 65 P 0.54929852707263 0.41666666666667 0.35747899854727 30.974 > 64 66 P 0.54929852707263 0.75000000000000 0.35747899854727 30.974 > 64 67 P 0.45070147292737 0.25000000000000 0.64252100145273 30.974 > 67 68 P 0.45070147292737 0.58333333333333 0.64252100145273 30.974 > 67 69 P 0.45070147292737 0.91666666666667 0.64252100145273 30.974 > 67 70 P 0.95070147292737 0.25000000000000 0.85747899854727 30.974 > 70 71 P 0.95070147292737 0.58333333333333 0.85747899854727 30.974 > 70 72 P 0.95070147292737 0.91666666666667 0.85747899854727 30.974 > 70 73 P 0.04929852707263 0.08333333333333 0.14252100145273 30.974 > 73 74 P 0.04929852707263 0.41666666666667 0.14252100145273 30.974 > 73 75 P 0.04929852707263 0.75000000000000 0.14252100145273 30.974 > 73 76 P 0.75956980040891 0.25000000000000 0.12864768277034 30.974 > 76 77 P 0.75956980040891 0.58333333333333 0.12864768277034 30.974 > 76 78 P 0.75956980040891 0.91666666666667 0.12864768277034 30.974 > 76 79 P 0.90872799000594 0.25000000000000 0.38571428766558 30.974 > 79 80 P 0.90872799000594 0.58333333333333 0.38571428766558 30.974 > 79 81 P 0.90872799000594 0.91666666666667 0.38571428766558 30.974 > 79 82 P 0.74043019959109 0.08333333333333 0.62864768277034 30.974 > 82 83 P 0.74043019959109 0.41666666666667 0.62864768277034 30.974 > 82 84 P 0.74043019959109 0.75000000000000 0.62864768277034 30.974 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py_mlp_eval_fc3_disp.yaml.xz". --------------------------- Dielectric constant ---------------------------- 9.2720911 0.0000000 0.0000000 0.0000000 12.9112264 0.0000000 0.0000000 0.0000000 10.2719443 -------------------------- Born effective charges -------------------------- 1 Sr 1.9088441 0.0000000 0.3291034 0.0000000 2.6645923 0.0000000 -0.0201440 0.0000000 2.6307896 2 Sr 2.1724037 0.0000000 -0.2928369 0.0000000 2.4451731 0.0000000 0.1213652 0.0000000 1.8154347 3 Sr 1.9088441 0.0000000 -0.3291034 0.0000000 2.6645923 0.0000000 0.0201440 0.0000000 2.6307896 4 Sr 1.9088441 0.0000000 -0.3291034 0.0000000 2.6645923 0.0000000 0.0201440 0.0000000 2.6307896 5 Sr 2.8765496 0.0000000 0.1540498 0.0000000 2.4122820 0.0000000 0.5483923 0.0000000 2.5496870 6 Sr 1.9088441 0.0000000 0.3291034 0.0000000 2.6645923 0.0000000 -0.0201440 0.0000000 2.6307896 7 Sr 2.1724037 0.0000000 0.2928369 0.0000000 2.4451731 0.0000000 -0.1213652 0.0000000 1.8154347 8 Sr 2.8765496 0.0000000 -0.1540498 0.0000000 2.4122820 0.0000000 -0.5483923 0.0000000 2.5496870 9 Sr 2.8765496 0.0000000 -0.1540498 0.0000000 2.4122820 0.0000000 -0.5483923 0.0000000 2.5496870 10 Sr 2.8765496 0.0000000 0.1540498 0.0000000 2.4122820 0.0000000 0.5483923 0.0000000 2.5496870 11 Sr 2.1724037 0.0000000 0.2928369 0.0000000 2.4451731 0.0000000 -0.1213652 0.0000000 1.8154347 12 Sr 2.1724037 0.0000000 -0.2928369 0.0000000 2.4451731 0.0000000 0.1213652 0.0000000 1.8154347 13 In 1.7681063 0.0000000 0.0047368 0.0000000 2.9270882 0.0000000 -0.2832676 0.0000000 1.9564856 14 In 1.7681063 0.0000000 -0.0047368 0.0000000 2.9270882 0.0000000 0.2832676 0.0000000 1.9564856 15 In 1.7681063 0.0000000 -0.0047368 0.0000000 2.9270882 0.0000000 0.2832676 0.0000000 1.9564856 16 In 1.7681063 0.0000000 0.0047368 0.0000000 2.9270882 0.0000000 -0.2832676 0.0000000 1.9564856 17 P -3.1507231 0.0000000 0.0788534 0.0000000 -3.4132935 0.0000000 0.2537283 0.0000000 -2.7154813 18 P -2.7885486 0.0000000 -0.0694627 0.0000000 -2.4251598 0.0000000 0.3268778 0.0000000 -3.7299596 19 P -2.7885486 0.0000000 0.0694627 0.0000000 -2.4251598 0.0000000 -0.3268778 0.0000000 -3.7299596 20 P -2.7885486 0.0000000 -0.0694627 0.0000000 -2.4251598 0.0000000 0.3268778 0.0000000 -3.7299596 21 P -3.1507231 0.0000000 -0.0788534 0.0000000 -3.4132935 0.0000000 -0.2537283 0.0000000 -2.7154813 22 P -2.7866321 0.0000000 -0.2009343 0.0000000 -4.6106824 0.0000000 -0.0385367 0.0000000 -2.5069560 23 P -2.7866321 0.0000000 -0.2009343 0.0000000 -4.6106824 0.0000000 -0.0385367 0.0000000 -2.5069560 24 P -2.7866321 0.0000000 0.2009343 0.0000000 -4.6106824 0.0000000 0.0385367 0.0000000 -2.5069560 25 P -2.7866321 0.0000000 0.2009343 0.0000000 -4.6106824 0.0000000 0.0385367 0.0000000 -2.5069560 26 P -3.1507231 0.0000000 -0.0788534 0.0000000 -3.4132935 0.0000000 -0.2537283 0.0000000 -2.7154813 27 P -2.7885486 0.0000000 0.0694627 0.0000000 -2.4251598 0.0000000 -0.3268778 0.0000000 -3.7299596 28 P -3.1507231 0.0000000 0.0788534 0.0000000 -3.4132935 0.0000000 0.2537283 0.0000000 -2.7154813 ---------------------------------------------------------------------------- Sets of supercell forces were read from "FORCES_FC3.xz". Displacement dataset for fc3 was read from "phono3py_mlp_eval_fc3_disp.yaml.xz". ----------------------------- Force constants ------------------------------ Computing fc3[ 1, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 4, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 13, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 37, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 49, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Computing fc3[ 52, 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[ 64, x, x ] using numpy.linalg.pinv. Displacements (in Angstrom): [ 0.0100 0.0000 0.0000] [-0.0100 0.0000 0.0000] [ 0.0000 0.0100 0.0000] [ 0.0000 -0.0100 0.0000] [ 0.0000 0.0000 0.0100] [ 0.0000 0.0000 -0.0100] Expanding fc3. Symmetrizing fc3 by traditional approach (N=3). Symmetrizing fc2 by traditional approach (N=3). Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) fc3 was written into "fc3.hdf5". Max drift of fc2: -0.00000000 (zz) -0.00000000 (zz) fc2 was written into "fc2.hdf5". --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperatures: 0.0 300.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 ----------- None of ph-ph interaction calculation was performed. ----------- Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:16:43]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_| ---------------------------- ------ calculate LTC ------- ---------------------------- _ _____ _ __ | |__ ___ _ __ ___|___ / _ __ _ _ | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | | | |_) | | | | (_) | | | | (_) |__) | |_) | |_| | | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, | |_| |_| |___/ 3.23.0 -------------------------[time 2026-01-08 20:16:43]------------------------- Compiled with OpenMP support (max 128 threads). Running in phono3py.load mode. Python version 3.14.2 Spglib version 2.6.1 ----------------------------- General settings ----------------------------- Run mode: conductivity-RTA HDF5 data compression filter: gzip Crystal structure was read from "phono3py.yaml". Supercell (dim): [1 3 1] Primitive matrix: [1. 0. 0.] [0. 1. 0.] [0. 0. 1.] Spacegroup: Pnma (62) ------------------------------ primitive cell ------------------------------ Lattice vectors: a 12.825525620000004 0.000000000000000 0.000000000000000 b 0.000000000000000 4.297384389999999 0.000000000000000 c 0.000000000000000 0.000000000000000 13.627485890000001 Atomic positions (fractional): 1 Sr 0.64124344437358 0.75000000000000 0.50455792696792 87.620 2 Sr 0.77701072179957 0.25000000000000 0.29626705796986 87.620 3 Sr 0.85875655562642 0.25000000000000 0.00455792696792 87.620 4 Sr 0.14124344437358 0.75000000000000 0.99544207303208 87.620 5 Sr 0.92375647706319 0.75000000000000 0.60548047252956 87.620 6 Sr 0.35875655562642 0.25000000000000 0.49544207303208 87.620 7 Sr 0.72298927820043 0.75000000000000 0.79626705796986 87.620 8 Sr 0.42375647706319 0.75000000000000 0.89451952747044 87.620 9 Sr 0.57624352293681 0.25000000000000 0.10548047252956 87.620 10 Sr 0.07624352293681 0.25000000000000 0.39451952747044 87.620 11 Sr 0.27701072179957 0.25000000000000 0.20373294203014 87.620 12 Sr 0.22298927820043 0.75000000000000 0.70373294203014 87.620 13 In 0.44930676116810 0.75000000000000 0.29888586625288 114.818 14 In 0.94930676116810 0.75000000000000 0.20111413374712 114.818 15 In 0.05069323883189 0.25000000000000 0.79888586625288 114.818 16 In 0.55069323883190 0.25000000000000 0.70111413374712 114.818 17 P 0.25956980040891 0.75000000000000 0.37135231722966 30.974 18 P 0.59127200999406 0.25000000000000 0.88571428766558 30.974 19 P 0.09127200999406 0.25000000000000 0.61428571233442 30.974 20 P 0.40872799000594 0.75000000000000 0.11428571233442 30.974 21 P 0.24043019959108 0.25000000000000 0.87135231722966 30.974 22 P 0.54929852707263 0.25000000000000 0.35747899854727 30.974 23 P 0.45070147292737 0.75000000000000 0.64252100145273 30.974 24 P 0.95070147292737 0.75000000000000 0.85747899854727 30.974 25 P 0.04929852707263 0.25000000000000 0.14252100145273 30.974 26 P 0.75956980040891 0.75000000000000 0.12864768277034 30.974 27 P 0.90872799000594 0.75000000000000 0.38571428766558 30.974 28 P 0.74043019959109 0.25000000000000 0.62864768277034 30.974 -------------------------------- supercell --------------------------------- Lattice vectors: a 12.825525620000004 0.000000000000000 0.000000000000000 b 0.000000000000000 12.892153169999997 0.000000000000000 c 0.000000000000000 0.000000000000000 13.627485890000001 Atomic positions (fractional): 1 Sr 0.64124344437358 0.25000000000000 0.50455792696792 87.620 > 1 2 Sr 0.64124344437358 0.58333333333333 0.50455792696792 87.620 > 1 3 Sr 0.64124344437358 0.91666666666667 0.50455792696792 87.620 > 1 4 Sr 0.77701072179957 0.08333333333333 0.29626705796986 87.620 > 4 5 Sr 0.77701072179957 0.41666666666667 0.29626705796986 87.620 > 4 6 Sr 0.77701072179957 0.75000000000000 0.29626705796986 87.620 > 4 7 Sr 0.85875655562642 0.08333333333333 0.00455792696792 87.620 > 7 8 Sr 0.85875655562642 0.41666666666667 0.00455792696792 87.620 > 7 9 Sr 0.85875655562642 0.75000000000000 0.00455792696792 87.620 > 7 10 Sr 0.14124344437358 0.25000000000000 0.99544207303208 87.620 > 10 11 Sr 0.14124344437358 0.58333333333333 0.99544207303208 87.620 > 10 12 Sr 0.14124344437358 0.91666666666667 0.99544207303208 87.620 > 10 13 Sr 0.92375647706319 0.25000000000000 0.60548047252956 87.620 > 13 14 Sr 0.92375647706319 0.58333333333333 0.60548047252956 87.620 > 13 15 Sr 0.92375647706319 0.91666666666667 0.60548047252956 87.620 > 13 16 Sr 0.35875655562642 0.08333333333333 0.49544207303208 87.620 > 16 17 Sr 0.35875655562642 0.41666666666667 0.49544207303208 87.620 > 16 18 Sr 0.35875655562642 0.75000000000000 0.49544207303208 87.620 > 16 19 Sr 0.72298927820043 0.25000000000000 0.79626705796986 87.620 > 19 20 Sr 0.72298927820043 0.58333333333333 0.79626705796986 87.620 > 19 21 Sr 0.72298927820043 0.91666666666667 0.79626705796986 87.620 > 19 22 Sr 0.42375647706319 0.25000000000000 0.89451952747044 87.620 > 22 23 Sr 0.42375647706319 0.58333333333333 0.89451952747044 87.620 > 22 24 Sr 0.42375647706319 0.91666666666667 0.89451952747044 87.620 > 22 25 Sr 0.57624352293681 0.08333333333333 0.10548047252956 87.620 > 25 26 Sr 0.57624352293681 0.41666666666667 0.10548047252956 87.620 > 25 27 Sr 0.57624352293681 0.75000000000000 0.10548047252956 87.620 > 25 28 Sr 0.07624352293681 0.08333333333333 0.39451952747044 87.620 > 28 29 Sr 0.07624352293681 0.41666666666667 0.39451952747044 87.620 > 28 30 Sr 0.07624352293681 0.75000000000000 0.39451952747044 87.620 > 28 31 Sr 0.27701072179957 0.08333333333333 0.20373294203014 87.620 > 31 32 Sr 0.27701072179957 0.41666666666667 0.20373294203014 87.620 > 31 33 Sr 0.27701072179957 0.75000000000000 0.20373294203014 87.620 > 31 34 Sr 0.22298927820043 0.25000000000000 0.70373294203014 87.620 > 34 35 Sr 0.22298927820043 0.58333333333333 0.70373294203014 87.620 > 34 36 Sr 0.22298927820043 0.91666666666667 0.70373294203014 87.620 > 34 37 In 0.44930676116810 0.25000000000000 0.29888586625288 114.818 > 37 38 In 0.44930676116810 0.58333333333333 0.29888586625288 114.818 > 37 39 In 0.44930676116810 0.91666666666667 0.29888586625288 114.818 > 37 40 In 0.94930676116810 0.25000000000000 0.20111413374712 114.818 > 40 41 In 0.94930676116810 0.58333333333333 0.20111413374712 114.818 > 40 42 In 0.94930676116810 0.91666666666667 0.20111413374712 114.818 > 40 43 In 0.05069323883189 0.08333333333333 0.79888586625288 114.818 > 43 44 In 0.05069323883189 0.41666666666667 0.79888586625288 114.818 > 43 45 In 0.05069323883189 0.75000000000000 0.79888586625288 114.818 > 43 46 In 0.55069323883190 0.08333333333333 0.70111413374712 114.818 > 46 47 In 0.55069323883190 0.41666666666667 0.70111413374712 114.818 > 46 48 In 0.55069323883190 0.75000000000000 0.70111413374712 114.818 > 46 49 P 0.25956980040891 0.25000000000000 0.37135231722966 30.974 > 49 50 P 0.25956980040891 0.58333333333333 0.37135231722966 30.974 > 49 51 P 0.25956980040891 0.91666666666667 0.37135231722966 30.974 > 49 52 P 0.59127200999406 0.08333333333333 0.88571428766558 30.974 > 52 53 P 0.59127200999406 0.41666666666667 0.88571428766558 30.974 > 52 54 P 0.59127200999406 0.75000000000000 0.88571428766558 30.974 > 52 55 P 0.09127200999406 0.08333333333333 0.61428571233442 30.974 > 55 56 P 0.09127200999406 0.41666666666667 0.61428571233442 30.974 > 55 57 P 0.09127200999406 0.75000000000000 0.61428571233442 30.974 > 55 58 P 0.40872799000594 0.25000000000000 0.11428571233442 30.974 > 58 59 P 0.40872799000594 0.58333333333333 0.11428571233442 30.974 > 58 60 P 0.40872799000594 0.91666666666667 0.11428571233442 30.974 > 58 61 P 0.24043019959108 0.08333333333333 0.87135231722966 30.974 > 61 62 P 0.24043019959108 0.41666666666667 0.87135231722966 30.974 > 61 63 P 0.24043019959108 0.75000000000000 0.87135231722966 30.974 > 61 64 P 0.54929852707263 0.08333333333333 0.35747899854727 30.974 > 64 65 P 0.54929852707263 0.41666666666667 0.35747899854727 30.974 > 64 66 P 0.54929852707263 0.75000000000000 0.35747899854727 30.974 > 64 67 P 0.45070147292737 0.25000000000000 0.64252100145273 30.974 > 67 68 P 0.45070147292737 0.58333333333333 0.64252100145273 30.974 > 67 69 P 0.45070147292737 0.91666666666667 0.64252100145273 30.974 > 67 70 P 0.95070147292737 0.25000000000000 0.85747899854727 30.974 > 70 71 P 0.95070147292737 0.58333333333333 0.85747899854727 30.974 > 70 72 P 0.95070147292737 0.91666666666667 0.85747899854727 30.974 > 70 73 P 0.04929852707263 0.08333333333333 0.14252100145273 30.974 > 73 74 P 0.04929852707263 0.41666666666667 0.14252100145273 30.974 > 73 75 P 0.04929852707263 0.75000000000000 0.14252100145273 30.974 > 73 76 P 0.75956980040891 0.25000000000000 0.12864768277034 30.974 > 76 77 P 0.75956980040891 0.58333333333333 0.12864768277034 30.974 > 76 78 P 0.75956980040891 0.91666666666667 0.12864768277034 30.974 > 76 79 P 0.90872799000594 0.25000000000000 0.38571428766558 30.974 > 79 80 P 0.90872799000594 0.58333333333333 0.38571428766558 30.974 > 79 81 P 0.90872799000594 0.91666666666667 0.38571428766558 30.974 > 79 82 P 0.74043019959109 0.08333333333333 0.62864768277034 30.974 > 82 83 P 0.74043019959109 0.41666666666667 0.62864768277034 30.974 > 82 84 P 0.74043019959109 0.75000000000000 0.62864768277034 30.974 > 82 ---------------------------------------------------------------------------- NAC parameters were read from "phono3py.yaml". --------------------------- Dielectric constant ---------------------------- 9.2720911 0.0000000 0.0000000 0.0000000 12.9112264 0.0000000 0.0000000 0.0000000 10.2719443 -------------------------- Born effective charges -------------------------- 1 Sr 1.9088441 0.0000000 0.3291034 0.0000000 2.6645923 0.0000000 -0.0201440 0.0000000 2.6307896 2 Sr 2.1724037 0.0000000 -0.2928369 0.0000000 2.4451731 0.0000000 0.1213652 0.0000000 1.8154347 3 Sr 1.9088441 0.0000000 -0.3291034 0.0000000 2.6645923 0.0000000 0.0201440 0.0000000 2.6307896 4 Sr 1.9088441 0.0000000 -0.3291034 0.0000000 2.6645923 0.0000000 0.0201440 0.0000000 2.6307896 5 Sr 2.8765496 0.0000000 0.1540498 0.0000000 2.4122820 0.0000000 0.5483923 0.0000000 2.5496870 6 Sr 1.9088441 0.0000000 0.3291034 0.0000000 2.6645923 0.0000000 -0.0201440 0.0000000 2.6307896 7 Sr 2.1724037 0.0000000 0.2928369 0.0000000 2.4451731 0.0000000 -0.1213652 0.0000000 1.8154347 8 Sr 2.8765496 0.0000000 -0.1540498 0.0000000 2.4122820 0.0000000 -0.5483923 0.0000000 2.5496870 9 Sr 2.8765496 0.0000000 -0.1540498 0.0000000 2.4122820 0.0000000 -0.5483923 0.0000000 2.5496870 10 Sr 2.8765496 0.0000000 0.1540498 0.0000000 2.4122820 0.0000000 0.5483923 0.0000000 2.5496870 11 Sr 2.1724037 0.0000000 0.2928369 0.0000000 2.4451731 0.0000000 -0.1213652 0.0000000 1.8154347 12 Sr 2.1724037 0.0000000 -0.2928369 0.0000000 2.4451731 0.0000000 0.1213652 0.0000000 1.8154347 13 In 1.7681063 0.0000000 0.0047368 0.0000000 2.9270882 0.0000000 -0.2832676 0.0000000 1.9564856 14 In 1.7681063 0.0000000 -0.0047368 0.0000000 2.9270882 0.0000000 0.2832676 0.0000000 1.9564856 15 In 1.7681063 0.0000000 -0.0047368 0.0000000 2.9270882 0.0000000 0.2832676 0.0000000 1.9564856 16 In 1.7681063 0.0000000 0.0047368 0.0000000 2.9270882 0.0000000 -0.2832676 0.0000000 1.9564856 17 P -3.1507231 0.0000000 0.0788534 0.0000000 -3.4132935 0.0000000 0.2537283 0.0000000 -2.7154813 18 P -2.7885486 0.0000000 -0.0694627 0.0000000 -2.4251598 0.0000000 0.3268778 0.0000000 -3.7299596 19 P -2.7885486 0.0000000 0.0694627 0.0000000 -2.4251598 0.0000000 -0.3268778 0.0000000 -3.7299596 20 P -2.7885486 0.0000000 -0.0694627 0.0000000 -2.4251598 0.0000000 0.3268778 0.0000000 -3.7299596 21 P -3.1507231 0.0000000 -0.0788534 0.0000000 -3.4132935 0.0000000 -0.2537283 0.0000000 -2.7154813 22 P -2.7866321 0.0000000 -0.2009343 0.0000000 -4.6106824 0.0000000 -0.0385367 0.0000000 -2.5069560 23 P -2.7866321 0.0000000 -0.2009343 0.0000000 -4.6106824 0.0000000 -0.0385367 0.0000000 -2.5069560 24 P -2.7866321 0.0000000 0.2009343 0.0000000 -4.6106824 0.0000000 0.0385367 0.0000000 -2.5069560 25 P -2.7866321 0.0000000 0.2009343 0.0000000 -4.6106824 0.0000000 0.0385367 0.0000000 -2.5069560 26 P -3.1507231 0.0000000 -0.0788534 0.0000000 -3.4132935 0.0000000 -0.2537283 0.0000000 -2.7154813 27 P -2.7885486 0.0000000 0.0694627 0.0000000 -2.4251598 0.0000000 -0.3268778 0.0000000 -3.7299596 28 P -3.1507231 0.0000000 0.0788534 0.0000000 -3.4132935 0.0000000 0.2537283 0.0000000 -2.7154813 ---------------------------------------------------------------------------- fc3 was read from "fc3.hdf5". fc2 was read from "fc2.hdf5". ----------------------------- Force constants ------------------------------ Max drift of fc3: 0.00000000 (zzz) 0.00000000 (zzz) 0.00000000 (zzz) Max drift of fc2: 0.00000000 (xx) 0.00000000 (xx) --------------------------- Calculation settings --------------------------- Non-analytical term correction (NAC): True NAC unit conversion factor: 14.39965 BZ integration: Tetrahedron-method Temperature: 0.0 10.0 20.0 30.0 40.0 ... 1000.0 Cutoff frequency: 0.01 Frequency conversion factor to THz: 15.63330 Length for sampling mesh generation: 50.00 Generating grid system ... [ 4 12 4 ] fc3-r2q-transformation over three atoms: True --------------------------- Phonon calculations ---------------------------- Use NAC by Gonze et al. (no real space sum in current implementation) PRB 50, 13035(R) (1994), PRB 55, 10355 (1997) G-cutoff distance: 0.46, Number of G-points: 285, Lambda: 0.16 Running harmonic phonon calculations... -------------------- Lattice thermal conductivity (RTA) -------------------- ======================= Grid point 0 (1/63) ======================= q-point: ( 0.00 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 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 1.283 ( 0.000 0.000 0.000) 0.000 1.432 ( 0.000 0.000 0.000) 0.000 1.463 ( 0.000 0.000 0.000) 0.000 1.624 ( 0.000 0.000 0.000) 0.000 1.688 ( 0.000 0.000 0.000) 0.000 1.698 ( 0.000 0.000 0.000) 0.000 1.740 ( 0.000 0.000 0.000) 0.000 1.746 ( 0.000 0.000 0.000) 0.000 2.106 ( 0.000 0.000 0.000) 0.000 2.135 ( 0.000 0.000 0.000) 0.000 2.176 ( 0.000 0.000 0.000) 0.000 2.300 ( 0.000 0.000 0.000) 0.000 2.412 ( 0.000 0.000 0.000) 0.000 2.505 ( 0.000 0.000 0.000) 0.000 2.578 ( 0.000 0.000 0.000) 0.000 2.644 ( 0.000 0.000 0.000) 0.000 2.747 ( 0.000 0.000 0.000) 0.000 2.771 ( 0.000 0.000 0.000) 0.000 2.775 ( 0.000 0.000 0.000) 0.000 2.783 ( 0.000 0.000 0.000) 0.000 2.784 ( 0.000 0.000 0.000) 0.000 2.883 ( 0.000 0.000 0.000) 0.000 2.960 ( 0.000 0.000 0.000) 0.000 2.982 ( 0.000 0.000 0.000) 0.000 3.026 ( 0.000 0.000 0.000) 0.000 3.096 ( 0.000 0.000 0.000) 0.000 3.202 ( 0.000 0.000 0.000) 0.000 3.217 ( 0.000 0.000 0.000) 0.000 3.337 ( 0.000 0.000 0.000) 0.000 3.367 ( 0.000 0.000 0.000) 0.000 3.377 ( 0.000 0.000 0.000) 0.000 3.378 ( 0.000 0.000 0.000) 0.000 3.434 ( 0.000 0.000 0.000) 0.000 3.478 ( 0.000 0.000 0.000) 0.000 3.537 ( 0.000 0.000 0.000) 0.000 3.643 ( 0.000 0.000 0.000) 0.000 3.678 ( 0.000 0.000 0.000) 0.000 3.750 ( 0.000 0.000 0.000) 0.000 4.036 ( 0.000 0.000 0.000) 0.000 4.127 ( 0.000 0.000 0.000) 0.000 4.176 ( 0.000 0.000 0.000) 0.000 4.247 ( 0.000 0.000 0.000) 0.000 4.497 ( 0.000 0.000 0.000) 0.000 4.536 ( 0.000 0.000 0.000) 0.000 4.555 ( 0.000 0.000 0.000) 0.000 5.241 ( 0.000 0.000 0.000) 0.000 5.397 ( 0.000 0.000 0.000) 0.000 5.433 ( 0.000 0.000 0.000) 0.000 5.456 ( 0.000 0.000 0.000) 0.000 5.938 ( 0.000 0.000 0.000) 0.000 6.058 ( 0.000 0.000 0.000) 0.000 6.064 ( 0.000 0.000 0.000) 0.000 6.086 ( 0.000 0.000 0.000) 0.000 6.095 ( 0.000 0.000 0.000) 0.000 6.183 ( 0.000 0.000 0.000) 0.000 6.248 ( 0.000 0.000 0.000) 0.000 6.263 ( 0.000 0.000 0.000) 0.000 6.284 ( 0.000 0.000 0.000) 0.000 6.310 ( 0.000 0.000 0.000) 0.000 6.343 ( 0.000 0.000 0.000) 0.000 6.393 ( 0.000 0.000 0.000) 0.000 6.520 ( 0.000 0.000 0.000) 0.000 6.645 ( 0.000 0.000 0.000) 0.000 6.830 ( 0.000 0.000 0.000) 0.000 7.010 ( 0.000 0.000 0.000) 0.000 7.190 ( 0.000 0.000 0.000) 0.000 7.229 ( 0.000 0.000 0.000) 0.000 7.242 ( 0.000 0.000 0.000) 0.000 7.282 ( 0.000 0.000 0.000) 0.000 7.488 ( 0.000 0.000 0.000) 0.000 7.689 ( 0.000 0.000 0.000) 0.000 7.806 ( 0.000 0.000 0.000) 0.000 7.806 ( 0.000 0.000 0.000) 0.000 8.000 ( 0.000 0.000 0.000) 0.000 8.035 ( 0.000 0.000 0.000) 0.000 8.375 ( 0.000 0.000 0.000) 0.000 8.502 ( 0.000 0.000 0.000) 0.000 8.871 ( 0.000 0.000 0.000) 0.000 9.119 ( 0.000 0.000 0.000) 0.000 9.143 ( 0.000 0.000 0.000) 0.000 9.326 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 1 (2/63) ======================= q-point: ( 0.25 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.461 ( 22.256 0.000 0.000) 22.256 0.492 ( 24.519 0.000 0.000) 24.519 0.687 ( 27.087 0.000 0.000) 27.087 1.169 ( 2.555 0.000 0.000) 2.555 1.298 ( -14.720 0.000 0.000) 14.720 1.464 ( -14.890 0.000 0.000) 14.890 1.513 ( -14.397 0.000 0.000) 14.397 1.643 ( 1.861 0.000 0.000) 1.861 1.706 ( 0.273 0.000 0.000) 0.273 1.771 ( 18.404 0.000 0.000) 18.404 1.889 ( 4.889 0.000 0.000) 4.889 2.141 ( 3.562 0.000 0.000) 3.562 2.181 ( -10.478 0.000 0.000) 10.478 2.216 ( 3.775 0.000 0.000) 3.775 2.300 ( 1.398 0.000 0.000) 1.398 2.354 ( -5.241 0.000 0.000) 5.241 2.509 ( -11.252 0.000 0.000) 11.252 2.555 ( 4.483 0.000 0.000) 4.483 2.634 ( 0.133 0.000 0.000) 0.133 2.639 ( 2.196 0.000 0.000) 2.196 2.651 ( -8.988 0.000 0.000) 8.988 2.723 ( -2.584 0.000 0.000) 2.584 2.804 ( 1.924 0.000 0.000) 1.924 2.813 ( 0.433 0.000 0.000) 0.433 2.868 ( -1.205 0.000 0.000) 1.205 2.941 ( -3.729 0.000 0.000) 3.729 2.985 ( 2.134 0.000 0.000) 2.134 3.076 ( -1.878 0.000 0.000) 1.878 3.147 ( 8.528 0.000 0.000) 8.528 3.236 ( 2.094 0.000 0.000) 2.094 3.265 ( 3.305 0.000 0.000) 3.305 3.342 ( 0.545 0.000 0.000) 0.545 3.371 ( -0.628 0.000 0.000) 0.628 3.380 ( 1.203 0.000 0.000) 1.203 3.427 ( -0.742 0.000 0.000) 0.742 3.440 ( -1.408 0.000 0.000) 1.408 3.503 ( 1.626 0.000 0.000) 1.626 3.551 ( 1.675 0.000 0.000) 1.675 3.657 ( 1.092 0.000 0.000) 1.092 3.686 ( 0.810 0.000 0.000) 0.810 3.702 ( -6.832 0.000 0.000) 6.832 3.908 ( -14.511 0.000 0.000) 14.511 3.988 ( 3.664 0.000 0.000) 3.664 4.299 ( -1.361 0.000 0.000) 1.361 4.389 ( 7.071 0.000 0.000) 7.071 4.472 ( -2.805 0.000 0.000) 2.805 4.559 ( 3.146 0.000 0.000) 3.146 4.606 ( 3.292 0.000 0.000) 3.292 5.284 ( 3.806 0.000 0.000) 3.806 5.414 ( 1.663 0.000 0.000) 1.663 5.415 ( -1.812 0.000 0.000) 1.812 5.464 ( -0.300 0.000 0.000) 0.300 5.952 ( 1.573 0.000 0.000) 1.573 6.059 ( 0.105 0.000 0.000) 0.105 6.063 ( -0.079 0.000 0.000) 0.079 6.087 ( 0.126 0.000 0.000) 0.126 6.094 ( -0.142 0.000 0.000) 0.142 6.107 ( -6.181 0.000 0.000) 6.181 6.242 ( -1.497 0.000 0.000) 1.497 6.261 ( -0.834 0.000 0.000) 0.834 6.286 ( 0.205 0.000 0.000) 0.205 6.303 ( -0.593 0.000 0.000) 0.593 6.354 ( 0.918 0.000 0.000) 0.918 6.387 ( -0.541 0.000 0.000) 0.541 6.703 ( 4.680 0.000 0.000) 4.680 6.814 ( -1.210 0.000 0.000) 1.210 7.082 ( 6.119 0.000 0.000) 6.119 7.196 ( 0.552 0.000 0.000) 0.552 7.224 ( -0.564 0.000 0.000) 0.564 7.248 ( 0.592 0.000 0.000) 0.592 7.277 ( -0.566 0.000 0.000) 0.566 7.300 ( -3.507 0.000 0.000) 3.507 7.505 ( 1.901 0.000 0.000) 1.901 7.651 ( -3.682 0.000 0.000) 3.682 7.837 ( 2.852 0.000 0.000) 2.852 7.971 ( -2.766 0.000 0.000) 2.766 8.022 ( 4.444 0.000 0.000) 4.444 8.286 ( -7.043 0.000 0.000) 7.043 8.548 ( 2.916 0.000 0.000) 2.916 8.630 ( -1.334 0.000 0.000) 1.334 8.910 ( 3.629 0.000 0.000) 3.629 9.078 ( -3.833 0.000 0.000) 3.833 9.206 ( 3.192 0.000 0.000) 3.192 9.310 ( -1.609 0.000 0.000) 1.609 ======================= Grid point 2 (3/63) ======================= q-point: (-0.50 0.00 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.806 ( -9.940 0.000 0.000) 9.940 0.806 ( 9.940 0.000 0.000) 9.940 0.941 ( -21.187 0.000 0.000) 21.187 0.941 ( 21.187 0.000 0.000) 21.187 1.287 ( -0.143 0.000 0.000) 0.143 1.287 ( 0.143 0.000 0.000) 0.143 1.633 ( -30.797 0.000 0.000) 30.797 1.633 ( 30.797 0.000 0.000) 30.797 1.685 ( -2.040 0.000 0.000) 2.040 1.685 ( 2.040 0.000 0.000) 2.040 2.000 ( -2.108 0.000 0.000) 2.108 2.000 ( 2.108 0.000 0.000) 2.108 2.238 ( -5.991 0.000 0.000) 5.991 2.238 ( 5.991 0.000 0.000) 5.991 2.285 ( -5.399 0.000 0.000) 5.399 2.285 ( 5.399 0.000 0.000) 5.399 2.479 ( -6.679 0.000 0.000) 6.679 2.479 ( 6.679 0.000 0.000) 6.679 2.650 ( -4.707 0.000 0.000) 4.707 2.650 ( 4.707 0.000 0.000) 4.707 2.668 ( -1.085 0.000 0.000) 1.085 2.668 ( 1.085 0.000 0.000) 1.085 2.841 ( -1.645 0.000 0.000) 1.645 2.841 ( 1.645 0.000 0.000) 1.645 2.854 ( -3.938 0.000 0.000) 3.938 2.854 ( 3.938 0.000 0.000) 3.938 3.032 ( -2.508 0.000 0.000) 2.508 3.032 ( 2.508 0.000 0.000) 2.508 3.264 ( -1.763 0.000 0.000) 1.763 3.264 ( 1.763 0.000 0.000) 1.763 3.354 ( -5.456 0.000 0.000) 5.456 3.354 ( 5.456 0.000 0.000) 5.456 3.356 ( -0.835 0.000 0.000) 0.835 3.356 ( 0.835 0.000 0.000) 0.835 3.406 ( -1.304 0.000 0.000) 1.304 3.406 ( 1.304 0.000 0.000) 1.304 3.530 ( -2.558 0.000 0.000) 2.558 3.530 ( 2.558 0.000 0.000) 2.558 3.668 ( -7.503 0.000 0.000) 7.503 3.668 ( 7.503 0.000 0.000) 7.503 3.691 ( -1.279 0.000 0.000) 1.279 3.691 ( 1.279 0.000 0.000) 1.279 4.171 ( -10.397 0.000 0.000) 10.397 4.171 ( 10.397 0.000 0.000) 10.397 4.442 ( -0.744 0.000 0.000) 0.744 4.442 ( 0.744 0.000 0.000) 0.744 4.628 ( -1.791 0.000 0.000) 1.791 4.628 ( 1.791 0.000 0.000) 1.791 5.361 ( -3.636 0.000 0.000) 3.636 5.361 ( 3.636 0.000 0.000) 3.636 5.448 ( -1.448 0.000 0.000) 1.448 5.448 ( 1.448 0.000 0.000) 1.448 6.005 ( -3.982 0.000 0.000) 3.982 6.005 ( 3.982 0.000 0.000) 3.982 6.061 ( -0.136 0.000 0.000) 0.136 6.061 ( 0.136 0.000 0.000) 0.136 6.090 ( -0.195 0.000 0.000) 0.195 6.090 ( 0.195 0.000 0.000) 0.195 6.234 ( -0.977 0.000 0.000) 0.977 6.234 ( 0.977 0.000 0.000) 0.977 6.292 ( -0.441 0.000 0.000) 0.441 6.292 ( 0.441 0.000 0.000) 0.441 6.373 ( -0.908 0.000 0.000) 0.908 6.373 ( 0.908 0.000 0.000) 0.908 6.780 ( -2.699 0.000 0.000) 2.699 6.780 ( 2.699 0.000 0.000) 2.699 7.206 ( -5.959 0.000 0.000) 5.959 7.206 ( 5.959 0.000 0.000) 5.959 7.210 ( -0.790 0.000 0.000) 0.790 7.210 ( 0.790 0.000 0.000) 0.790 7.262 ( -0.818 0.000 0.000) 0.818 7.262 ( 0.818 0.000 0.000) 0.818 7.567 ( -4.260 0.000 0.000) 4.260 7.567 ( 4.260 0.000 0.000) 4.260 7.904 ( -3.748 0.000 0.000) 3.748 7.904 ( 3.748 0.000 0.000) 3.748 8.140 ( -7.281 0.000 0.000) 7.281 8.140 ( 7.281 0.000 0.000) 7.281 8.596 ( -2.085 0.000 0.000) 2.085 8.596 ( 2.085 0.000 0.000) 2.085 8.994 ( -4.600 0.000 0.000) 4.600 8.994 ( 4.600 0.000 0.000) 4.600 9.266 ( -2.798 0.000 0.000) 2.798 9.266 ( 2.798 0.000 0.000) 2.798 ======================= Grid point 5 (4/63) ======================= q-point: ( 0.00 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.496 ( 0.000 26.002 0.000) 26.002 0.538 ( 0.000 27.599 0.000) 27.599 0.895 ( 0.000 45.177 0.000) 45.177 1.333 ( 0.000 5.287 0.000) 5.287 1.462 ( 0.000 3.599 0.000) 3.599 1.583 ( 0.000 10.822 0.000) 10.822 1.589 ( 0.000 0.604 0.000) 0.604 1.652 ( 0.000 -6.064 0.000) 6.064 1.705 ( 0.000 1.412 0.000) 1.412 1.837 ( 0.000 9.009 0.000) 9.009 1.853 ( 0.000 10.625 0.000) 10.625 2.042 ( 0.000 -5.274 0.000) 5.274 2.131 ( 0.000 0.459 0.000) 0.459 2.147 ( 0.000 -2.052 0.000) 2.052 2.400 ( 0.000 6.017 0.000) 6.017 2.484 ( 0.000 4.687 0.000) 4.687 2.509 ( 0.000 1.609 0.000) 1.609 2.662 ( 0.000 1.042 0.000) 1.042 2.664 ( 0.000 8.726 0.000) 8.726 2.732 ( 0.000 -1.176 0.000) 1.176 2.763 ( 0.000 -0.032 0.000) 0.032 2.805 ( 0.000 5.624 0.000) 5.624 2.812 ( 0.000 3.372 0.000) 3.372 2.892 ( 0.000 0.114 0.000) 0.114 2.896 ( 0.000 7.323 0.000) 7.323 2.979 ( 0.000 -2.219 0.000) 2.219 3.025 ( 0.000 6.321 0.000) 6.321 3.051 ( 0.000 6.530 0.000) 6.530 3.197 ( 0.000 6.417 0.000) 6.417 3.213 ( 0.000 -0.010 0.000) 0.010 3.233 ( 0.000 4.045 0.000) 4.045 3.284 ( 0.000 -2.618 0.000) 2.618 3.347 ( 0.000 -0.173 0.000) 0.173 3.448 ( 0.000 7.277 0.000) 7.277 3.492 ( 0.000 4.098 0.000) 4.098 3.513 ( 0.000 6.009 0.000) 6.009 3.518 ( 0.000 -1.566 0.000) 1.566 3.546 ( 0.000 7.041 0.000) 7.041 3.642 ( 0.000 0.181 0.000) 0.181 3.666 ( 0.000 0.604 0.000) 0.604 3.803 ( 0.000 5.868 0.000) 5.868 4.042 ( 0.000 0.660 0.000) 0.660 4.120 ( 0.000 -0.110 0.000) 0.110 4.169 ( 0.000 -0.502 0.000) 0.502 4.222 ( 0.000 -2.500 0.000) 2.500 4.439 ( 0.000 -5.761 0.000) 5.761 4.504 ( 0.000 -4.872 0.000) 4.872 4.506 ( 0.000 -2.562 0.000) 2.562 5.222 ( 0.000 -1.718 0.000) 1.718 5.385 ( 0.000 -1.078 0.000) 1.078 5.419 ( 0.000 -1.385 0.000) 1.385 5.427 ( 0.000 -2.568 0.000) 2.568 5.905 ( 0.000 -3.088 0.000) 3.088 6.049 ( 0.000 -2.882 0.000) 2.882 6.073 ( 0.000 -7.295 0.000) 7.295 6.160 ( 0.000 0.637 0.000) 0.637 6.183 ( 0.000 8.178 0.000) 8.178 6.189 ( 0.000 8.675 0.000) 8.675 6.267 ( 0.000 4.043 0.000) 4.043 6.310 ( 0.000 6.677 0.000) 6.677 6.392 ( 0.000 7.515 0.000) 7.515 6.404 ( 0.000 5.905 0.000) 5.905 6.414 ( 0.000 -0.383 0.000) 0.383 6.588 ( 0.000 -5.034 0.000) 5.034 6.604 ( 0.000 8.437 0.000) 8.437 6.802 ( 0.000 -2.667 0.000) 2.667 6.813 ( 0.000 6.438 0.000) 6.438 6.885 ( 0.000 -8.454 0.000) 8.454 7.343 ( 0.000 9.078 0.000) 9.078 7.353 ( 0.000 6.170 0.000) 6.170 7.376 ( 0.000 9.593 0.000) 9.593 7.469 ( 0.000 -1.770 0.000) 1.770 7.680 ( 0.000 -0.396 0.000) 0.396 7.786 ( 0.000 -1.920 0.000) 1.920 7.791 ( 0.000 -1.181 0.000) 1.181 7.983 ( 0.000 -1.365 0.000) 1.365 8.014 ( 0.000 -1.949 0.000) 1.949 8.333 ( 0.000 -3.865 0.000) 3.865 8.446 ( 0.000 -5.458 0.000) 5.458 8.543 ( 0.000 0.528 0.000) 0.528 8.850 ( 0.000 -1.967 0.000) 1.967 9.074 ( 0.000 -4.384 0.000) 4.384 9.111 ( 0.000 -3.087 0.000) 3.087 9.275 ( 0.000 -4.866 0.000) 4.866 ======================= Grid point 6 (5/63) ======================= q-point: ( 0.25 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.585 ( 10.111 15.961 0.000) 18.894 0.682 ( 11.540 19.024 0.000) 22.250 1.117 ( 4.704 22.865 0.000) 23.343 1.234 ( 15.690 16.140 0.000) 22.509 1.329 ( -15.885 3.042 0.000) 16.174 1.514 ( -8.052 3.099 0.000) 8.628 1.530 ( -8.586 5.902 0.000) 10.419 1.761 ( 8.627 4.976 0.000) 9.960 1.793 ( 6.390 6.216 0.000) 8.915 1.827 ( -0.263 10.780 0.000) 10.783 1.916 ( 7.236 3.933 0.000) 8.235 2.050 ( -0.464 -5.329 0.000) 5.350 2.152 ( -2.684 -3.699 0.000) 4.570 2.178 ( 2.968 -1.450 0.000) 3.303 2.375 ( -2.849 5.326 0.000) 6.040 2.427 ( -5.688 5.042 0.000) 7.601 2.456 ( -3.260 1.115 0.000) 3.445 2.600 ( -8.276 -3.380 0.000) 8.940 2.667 ( -0.213 3.053 0.000) 3.061 2.669 ( -4.003 5.234 0.000) 6.589 2.736 ( 0.711 8.937 0.000) 8.965 2.778 ( 0.885 1.388 0.000) 1.646 2.791 ( -1.313 4.290 0.000) 4.487 2.882 ( -0.515 -0.113 0.000) 0.527 2.900 ( 1.731 7.466 0.000) 7.664 2.988 ( -2.184 7.342 0.000) 7.660 3.065 ( 1.092 6.099 0.000) 6.196 3.077 ( 5.708 -0.820 0.000) 5.767 3.185 ( -0.365 4.736 0.000) 4.750 3.229 ( 1.359 -0.405 0.000) 1.418 3.251 ( 1.643 0.537 0.000) 1.728 3.352 ( 4.221 -0.573 0.000) 4.259 3.403 ( 4.733 3.597 0.000) 5.945 3.425 ( -5.239 -0.932 0.000) 5.321 3.453 ( 0.244 6.240 0.000) 6.244 3.475 ( -1.927 2.180 0.000) 2.910 3.541 ( -0.501 5.025 0.000) 5.050 3.590 ( 1.310 4.876 0.000) 5.049 3.657 ( 1.155 0.134 0.000) 1.163 3.661 ( 1.898 -2.310 0.000) 2.990 3.778 ( -8.247 7.679 0.000) 11.269 3.883 ( -11.755 0.707 0.000) 11.776 3.986 ( 4.540 0.453 0.000) 4.563 4.270 ( -0.848 -2.655 0.000) 2.787 4.368 ( 6.375 -1.975 0.000) 6.673 4.411 ( -1.381 -5.688 0.000) 5.853 4.528 ( 2.919 -2.723 0.000) 3.991 4.553 ( 3.751 -4.273 0.000) 5.686 5.263 ( 3.722 -1.815 0.000) 4.141 5.392 ( -2.015 -1.823 0.000) 2.717 5.397 ( 1.160 -1.537 0.000) 1.926 5.434 ( -0.078 -2.471 0.000) 2.472 5.915 ( 1.159 -3.520 0.000) 3.706 6.028 ( -3.896 -6.345 0.000) 7.445 6.056 ( 0.895 -2.235 0.000) 2.407 6.130 ( -2.051 1.818 0.000) 2.741 6.185 ( -0.019 8.256 0.000) 8.256 6.188 ( -0.107 8.632 0.000) 8.632 6.273 ( 0.145 3.901 0.000) 3.904 6.294 ( -1.275 6.943 0.000) 7.059 6.388 ( -0.031 7.421 0.000) 7.421 6.402 ( -0.735 5.053 0.000) 5.106 6.424 ( 1.525 7.054 0.000) 7.217 6.505 ( -3.177 8.055 0.000) 8.658 6.681 ( 3.721 -1.321 0.000) 3.949 6.779 ( -1.566 -3.342 0.000) 3.691 6.900 ( 5.157 -5.604 0.000) 7.616 6.926 ( 2.773 -8.931 0.000) 9.352 7.342 ( -0.070 8.085 0.000) 8.085 7.349 ( -0.378 6.238 0.000) 6.249 7.397 ( 2.190 9.722 0.000) 9.965 7.489 ( 1.999 -1.001 0.000) 2.236 7.629 ( -9.600 7.403 0.000) 12.123 7.644 ( -3.448 -0.051 0.000) 3.449 7.844 ( 2.693 0.182 0.000) 2.699 7.959 ( -2.334 -0.961 0.000) 2.524 8.011 ( 2.557 -1.193 0.000) 2.821 8.245 ( -6.794 -3.907 0.000) 7.837 8.496 ( 3.154 -4.797 0.000) 5.741 8.566 ( 0.334 -3.208 0.000) 3.226 8.885 ( 3.243 -2.377 0.000) 4.021 9.034 ( -3.228 -4.013 0.000) 5.150 9.154 ( 3.162 -4.180 0.000) 5.241 9.259 ( -1.620 -4.840 0.000) 5.104 ======================= Grid point 7 (6/63) ======================= q-point: (-0.50 0.08 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.789 ( -5.791 5.641 0.000) 8.085 0.789 ( 5.791 5.641 0.000) 8.085 1.137 ( -1.712 11.950 0.000) 12.072 1.137 ( 1.712 11.950 0.000) 12.072 1.389 ( -1.673 8.698 0.000) 8.857 1.389 ( 1.673 8.698 0.000) 8.857 1.730 ( -25.017 11.504 0.000) 27.535 1.730 ( 25.017 11.504 0.000) 27.535 1.800 ( -3.309 9.638 0.000) 10.190 1.800 ( 3.309 9.638 0.000) 10.190 1.979 ( -2.592 0.259 0.000) 2.605 1.979 ( 2.592 0.259 0.000) 2.605 2.208 ( -3.796 -2.374 0.000) 4.477 2.208 ( 3.796 -2.374 0.000) 4.477 2.320 ( -0.443 2.046 0.000) 2.093 2.320 ( 0.443 2.046 0.000) 2.093 2.467 ( -4.576 0.831 0.000) 4.651 2.467 ( 4.576 0.831 0.000) 4.651 2.662 ( -1.253 2.854 0.000) 3.117 2.662 ( 1.253 2.854 0.000) 3.117 2.758 ( -1.180 6.195 0.000) 6.307 2.758 ( 1.180 6.195 0.000) 6.307 2.827 ( -3.846 -0.141 0.000) 3.849 2.827 ( 3.846 -0.141 0.000) 3.849 2.949 ( -2.507 8.466 0.000) 8.830 2.949 ( 2.507 8.466 0.000) 8.830 3.097 ( -1.970 5.429 0.000) 5.776 3.097 ( 1.970 5.429 0.000) 5.776 3.228 ( -2.464 -2.142 0.000) 3.264 3.228 ( 2.464 -2.142 0.000) 3.264 3.312 ( -4.832 -1.695 0.000) 5.121 3.312 ( 4.832 -1.695 0.000) 5.121 3.434 ( -2.382 2.425 0.000) 3.399 3.434 ( 2.382 2.425 0.000) 3.399 3.466 ( -0.800 5.536 0.000) 5.594 3.466 ( 0.800 5.536 0.000) 5.594 3.568 ( -4.798 5.189 0.000) 7.067 3.568 ( 4.798 5.189 0.000) 7.067 3.658 ( -1.766 -1.055 0.000) 2.057 3.658 ( 1.766 -1.055 0.000) 2.057 3.708 ( -2.782 3.472 0.000) 4.449 3.708 ( 2.782 3.472 0.000) 4.449 4.156 ( -9.178 -1.101 0.000) 9.244 4.156 ( 9.178 -1.101 0.000) 9.244 4.407 ( -0.191 -3.378 0.000) 3.384 4.407 ( 0.191 -3.378 0.000) 3.384 4.588 ( -1.158 -3.633 0.000) 3.813 4.588 ( 1.158 -3.633 0.000) 3.813 5.339 ( -3.502 -1.914 0.000) 3.991 5.339 ( 3.502 -1.914 0.000) 3.991 5.422 ( -1.129 -2.310 0.000) 2.571 5.422 ( 1.129 -2.310 0.000) 2.571 5.955 ( -3.056 -4.616 0.000) 5.536 5.955 ( 3.056 -4.616 0.000) 5.536 6.087 ( -2.174 -0.291 0.000) 2.193 6.087 ( 2.174 -0.291 0.000) 2.193 6.186 ( -0.106 8.526 0.000) 8.527 6.186 ( 0.106 8.526 0.000) 8.527 6.275 ( -0.441 6.198 0.000) 6.214 6.275 ( 0.441 6.198 0.000) 6.214 6.392 ( -0.382 7.775 0.000) 7.784 6.392 ( 0.382 7.775 0.000) 7.784 6.458 ( -1.933 8.007 0.000) 8.237 6.458 ( 1.933 8.007 0.000) 8.237 6.743 ( -2.424 -3.301 0.000) 4.095 6.743 ( 2.424 -3.301 0.000) 4.095 6.955 ( -0.401 -9.430 0.000) 9.439 6.955 ( 0.401 -9.430 0.000) 9.439 7.343 ( -0.180 6.697 0.000) 6.699 7.343 ( 0.180 6.697 0.000) 6.699 7.468 ( -5.062 8.828 0.000) 10.176 7.468 ( 5.062 8.828 0.000) 10.176 7.565 ( -3.765 1.199 0.000) 3.951 7.565 ( 3.765 1.199 0.000) 3.951 7.902 ( -3.188 -0.114 0.000) 3.190 7.902 ( 3.188 -0.114 0.000) 3.190 8.108 ( -6.629 -3.074 0.000) 7.307 8.108 ( 6.629 -3.074 0.000) 7.307 8.547 ( -1.977 -4.067 0.000) 4.522 8.547 ( 1.977 -4.067 0.000) 4.522 8.961 ( -4.124 -3.225 0.000) 5.235 8.961 ( 4.124 -3.225 0.000) 5.235 9.215 ( -2.836 -4.709 0.000) 5.497 9.215 ( 2.836 -4.709 0.000) 5.497 ======================= Grid point 10 (7/63) ======================= q-point: ( 0.00 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.007 ( 0.000 26.419 0.000) 26.419 1.062 ( 0.000 26.101 0.000) 26.101 1.469 ( 0.000 10.219 0.000) 10.219 1.563 ( 0.000 6.138 0.000) 6.138 1.603 ( 0.000 2.291 0.000) 2.291 1.692 ( 0.000 10.501 0.000) 10.501 1.740 ( 0.000 2.194 0.000) 2.194 1.748 ( 0.000 40.241 0.000) 40.241 1.808 ( 0.000 9.134 0.000) 9.134 1.947 ( 0.000 -2.319 0.000) 2.319 1.973 ( 0.000 4.458 0.000) 4.458 2.030 ( 0.000 4.779 0.000) 4.779 2.180 ( 0.000 4.764 0.000) 4.764 2.198 ( 0.000 9.295 0.000) 9.295 2.504 ( 0.000 5.288 0.000) 5.288 2.588 ( 0.000 5.676 0.000) 5.676 2.590 ( 0.000 6.448 0.000) 6.448 2.639 ( 0.000 -3.127 0.000) 3.127 2.715 ( 0.000 -0.803 0.000) 0.803 2.803 ( 0.000 3.427 0.000) 3.427 2.818 ( 0.000 5.119 0.000) 5.119 2.831 ( 0.000 -0.782 0.000) 0.782 2.944 ( 0.000 4.349 0.000) 4.349 2.973 ( 0.000 10.729 0.000) 10.729 2.980 ( 0.000 2.807 0.000) 2.807 3.033 ( 0.000 6.211 0.000) 6.211 3.156 ( 0.000 4.591 0.000) 4.591 3.180 ( 0.000 5.986 0.000) 5.986 3.222 ( 0.000 -0.551 0.000) 0.551 3.309 ( 0.000 2.575 0.000) 2.575 3.311 ( 0.000 7.687 0.000) 7.687 3.350 ( 0.000 3.025 0.000) 3.025 3.371 ( 0.000 9.347 0.000) 9.347 3.480 ( 0.000 -1.225 0.000) 1.225 3.535 ( 0.000 -2.186 0.000) 2.186 3.563 ( 0.000 3.764 0.000) 3.764 3.605 ( 0.000 7.293 0.000) 7.293 3.686 ( 0.000 6.522 0.000) 6.522 3.722 ( 0.000 9.941 0.000) 9.941 3.808 ( 0.000 11.458 0.000) 11.458 3.959 ( 0.000 9.645 0.000) 9.645 4.063 ( 0.000 1.419 0.000) 1.419 4.147 ( 0.000 -5.600 0.000) 5.600 4.160 ( 0.000 4.794 0.000) 4.794 4.164 ( 0.000 -0.034 0.000) 0.034 4.286 ( 0.000 -9.707 0.000) 9.707 4.396 ( 0.000 -5.183 0.000) 5.183 4.470 ( 0.000 0.006 0.000) 0.006 5.189 ( 0.000 -1.346 0.000) 1.346 5.362 ( 0.000 -1.120 0.000) 1.120 5.374 ( 0.000 -2.566 0.000) 2.566 5.381 ( 0.000 -2.473 0.000) 2.473 5.827 ( 0.000 -4.712 0.000) 4.712 5.916 ( 0.000 -8.441 0.000) 8.441 5.942 ( 0.000 -7.108 0.000) 7.108 6.111 ( 0.000 -4.720 0.000) 4.720 6.380 ( 0.000 -2.111 0.000) 2.111 6.381 ( 0.000 9.371 0.000) 9.371 6.397 ( 0.000 12.068 0.000) 12.068 6.421 ( 0.000 9.329 0.000) 9.329 6.467 ( 0.000 -6.089 0.000) 6.089 6.480 ( 0.000 7.458 0.000) 7.458 6.551 ( 0.000 8.837 0.000) 8.837 6.577 ( 0.000 10.987 0.000) 10.987 6.738 ( 0.000 -5.339 0.000) 5.339 6.745 ( 0.000 -2.378 0.000) 2.378 6.797 ( 0.000 10.610 0.000) 10.610 6.962 ( 0.000 8.174 0.000) 8.174 7.431 ( 0.000 -1.779 0.000) 1.779 7.442 ( 0.000 1.109 0.000) 1.109 7.506 ( 0.000 5.423 0.000) 5.423 7.507 ( 0.000 3.292 0.000) 3.292 7.725 ( 0.000 6.148 0.000) 6.148 7.742 ( 0.000 -2.339 0.000) 2.339 7.789 ( 0.000 1.237 0.000) 1.237 7.958 ( 0.000 -1.557 0.000) 1.557 7.983 ( 0.000 0.127 0.000) 0.127 8.254 ( 0.000 -3.323 0.000) 3.323 8.313 ( 0.000 -7.516 0.000) 7.516 8.551 ( 0.000 0.153 0.000) 0.153 8.803 ( 0.000 -2.690 0.000) 2.690 8.966 ( 0.000 -6.223 0.000) 6.223 9.031 ( 0.000 -4.933 0.000) 4.933 9.156 ( 0.000 -6.979 0.000) 6.979 ======================= Grid point 11 (8/63) ======================= q-point: ( 0.25 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.986 ( -1.058 22.978 0.000) 23.002 1.094 ( 1.061 21.953 0.000) 21.979 1.355 ( -1.876 12.308 0.000) 12.450 1.440 ( -9.263 8.810 0.000) 12.783 1.638 ( -4.675 5.417 0.000) 7.156 1.661 ( -3.827 11.668 0.000) 12.280 1.704 ( 9.084 11.827 0.000) 14.913 1.938 ( 1.983 -2.488 0.000) 3.181 1.939 ( -0.005 6.259 0.000) 6.259 1.982 ( 15.487 26.875 0.000) 31.018 2.029 ( 5.049 3.963 0.000) 6.419 2.070 ( 4.423 9.735 0.000) 10.692 2.134 ( -3.114 4.161 0.000) 5.197 2.185 ( 0.458 2.075 0.000) 2.125 2.487 ( -2.723 7.709 0.000) 8.175 2.508 ( -9.519 1.625 0.000) 9.657 2.552 ( -2.621 7.217 0.000) 7.679 2.574 ( -2.548 2.729 0.000) 3.733 2.717 ( 0.103 1.736 0.000) 1.739 2.761 ( -3.369 2.226 0.000) 4.038 2.827 ( 1.656 4.050 0.000) 4.375 2.859 ( -0.353 5.748 0.000) 5.758 2.935 ( 0.757 4.670 0.000) 4.731 2.939 ( -1.798 8.572 0.000) 8.758 3.022 ( 2.902 4.010 0.000) 4.950 3.084 ( 4.519 3.165 0.000) 5.517 3.145 ( -1.468 5.191 0.000) 5.394 3.164 ( 0.029 4.045 0.000) 4.046 3.243 ( 0.132 2.037 0.000) 2.042 3.293 ( -0.500 2.839 0.000) 2.883 3.296 ( -2.821 5.652 0.000) 6.317 3.379 ( 5.073 3.515 0.000) 6.172 3.409 ( -5.234 0.501 0.000) 5.258 3.455 ( 2.586 3.213 0.000) 4.124 3.503 ( -2.141 1.102 0.000) 2.408 3.606 ( 1.613 8.577 0.000) 8.727 3.631 ( 4.711 0.583 0.000) 4.747 3.655 ( -2.760 4.271 0.000) 5.085 3.708 ( -1.157 7.078 0.000) 7.172 3.740 ( -1.894 9.306 0.000) 9.497 3.941 ( -10.695 7.536 0.000) 13.084 3.954 ( -7.314 5.916 0.000) 9.407 4.054 ( 5.980 7.690 0.000) 9.741 4.208 ( 0.147 -3.489 0.000) 3.493 4.268 ( 1.652 -8.510 0.000) 8.669 4.323 ( 4.107 -2.299 0.000) 4.706 4.458 ( 4.284 -5.023 0.000) 6.602 4.485 ( 1.779 -0.623 0.000) 1.885 5.227 ( 3.517 -1.562 0.000) 3.848 5.351 ( -1.911 -2.213 0.000) 2.924 5.365 ( 0.320 -1.582 0.000) 1.614 5.383 ( -0.195 -2.638 0.000) 2.645 5.825 ( 0.127 -5.484 0.000) 5.485 5.889 ( -2.350 -7.684 0.000) 8.036 5.968 ( 2.404 -6.061 0.000) 6.520 6.087 ( -2.410 -4.803 0.000) 5.374 6.378 ( -0.396 7.169 0.000) 7.180 6.380 ( -0.152 9.434 0.000) 9.435 6.405 ( 1.535 6.777 0.000) 6.949 6.458 ( 2.780 3.316 0.000) 4.327 6.464 ( -1.346 7.900 0.000) 8.014 6.511 ( 3.844 -2.542 0.000) 4.608 6.534 ( -0.888 6.023 0.000) 6.089 6.609 ( 1.389 10.765 0.000) 10.854 6.701 ( -1.134 -3.058 0.000) 3.261 6.773 ( -2.249 9.570 0.000) 9.830 6.808 ( 4.017 -1.768 0.000) 4.388 6.943 ( -1.936 6.817 0.000) 7.086 7.424 ( -0.414 -0.702 0.000) 0.815 7.434 ( -0.657 0.899 0.000) 1.113 7.514 ( 0.770 2.468 0.000) 2.585 7.521 ( 1.143 3.444 0.000) 3.628 7.701 ( -2.744 2.620 0.000) 3.794 7.704 ( -1.868 6.913 0.000) 7.161 7.834 ( 3.330 -0.634 0.000) 3.389 7.941 ( -1.688 -1.221 0.000) 2.084 7.983 ( 0.802 -0.545 0.000) 0.970 8.154 ( -6.438 -4.787 0.000) 8.023 8.394 ( 4.720 -4.815 0.000) 6.742 8.533 ( -1.962 -0.841 0.000) 2.135 8.828 ( 2.329 -3.239 0.000) 3.989 8.938 ( -2.424 -5.533 0.000) 6.040 9.058 ( 2.208 -5.565 0.000) 5.987 9.142 ( -1.417 -6.827 0.000) 6.972 ======================= Grid point 12 (9/63) ======================= q-point: (-0.50 0.17 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.026 ( -5.354 16.898 0.000) 17.726 1.026 ( 5.354 16.898 0.000) 17.726 1.377 ( -1.045 13.256 0.000) 13.297 1.377 ( 1.045 13.256 0.000) 13.297 1.580 ( -1.238 11.556 0.000) 11.622 1.580 ( 1.238 11.556 0.000) 11.622 1.889 ( -7.888 3.290 0.000) 8.546 1.889 ( 7.888 3.290 0.000) 8.546 1.978 ( -4.308 8.124 0.000) 9.195 1.978 ( 4.308 8.124 0.000) 9.195 2.110 ( -2.004 1.432 0.000) 2.463 2.110 ( 2.004 1.432 0.000) 2.463 2.253 ( -4.162 14.963 0.000) 15.531 2.253 ( 4.162 14.963 0.000) 15.531 2.373 ( -5.005 6.100 0.000) 7.891 2.373 ( 5.005 6.100 0.000) 7.891 2.535 ( -1.060 5.481 0.000) 5.582 2.535 ( 1.060 5.481 0.000) 5.582 2.721 ( -0.641 2.218 0.000) 2.309 2.721 ( 0.641 2.218 0.000) 2.309 2.853 ( -0.521 6.572 0.000) 6.593 2.853 ( 0.521 6.572 0.000) 6.593 2.924 ( -0.999 7.358 0.000) 7.426 2.924 ( 0.999 7.358 0.000) 7.426 3.091 ( -3.708 3.823 0.000) 5.326 3.091 ( 3.708 3.823 0.000) 5.326 3.174 ( -2.996 1.275 0.000) 3.256 3.174 ( 2.996 1.275 0.000) 3.256 3.230 ( -2.195 3.926 0.000) 4.498 3.230 ( 2.195 3.926 0.000) 4.498 3.316 ( -2.798 2.513 0.000) 3.761 3.316 ( 2.798 2.513 0.000) 3.761 3.441 ( -1.988 -0.185 0.000) 1.997 3.441 ( 1.988 -0.185 0.000) 1.997 3.552 ( -5.445 2.682 0.000) 6.070 3.552 ( 5.445 2.682 0.000) 6.070 3.684 ( -1.245 3.890 0.000) 4.084 3.684 ( 1.245 3.890 0.000) 4.084 3.731 ( -6.672 9.963 0.000) 11.990 3.731 ( 6.672 9.963 0.000) 11.990 3.821 ( -4.584 7.449 0.000) 8.746 3.821 ( 4.584 7.449 0.000) 8.746 4.153 ( -4.130 1.519 0.000) 4.400 4.153 ( 4.130 1.519 0.000) 4.400 4.327 ( -2.430 -4.048 0.000) 4.722 4.327 ( 2.430 -4.048 0.000) 4.722 4.510 ( -0.451 -3.696 0.000) 3.724 4.510 ( 0.451 -3.696 0.000) 3.724 5.300 ( -3.365 -1.875 0.000) 3.852 5.300 ( 3.365 -1.875 0.000) 3.852 5.374 ( -0.599 -2.385 0.000) 2.459 5.374 ( 0.599 -2.385 0.000) 2.459 5.844 ( -1.852 -6.521 0.000) 6.779 5.844 ( 1.852 -6.521 0.000) 6.779 6.027 ( -3.405 -5.053 0.000) 6.093 6.027 ( 3.405 -5.053 0.000) 6.093 6.376 ( -0.129 9.281 0.000) 9.282 6.376 ( 0.129 9.281 0.000) 9.282 6.436 ( -1.516 7.535 0.000) 7.686 6.436 ( 1.516 7.535 0.000) 7.686 6.508 ( -2.005 2.317 0.000) 3.064 6.508 ( 2.005 2.317 0.000) 3.064 6.587 ( -3.284 2.595 0.000) 4.186 6.587 ( 3.284 2.595 0.000) 4.186 6.721 ( -2.690 5.462 0.000) 6.089 6.721 ( 2.690 5.462 0.000) 6.089 6.887 ( -3.720 2.889 0.000) 4.710 6.887 ( 3.720 2.889 0.000) 4.710 7.423 ( -0.333 0.331 0.000) 0.470 7.423 ( 0.333 0.331 0.000) 0.470 7.531 ( -0.489 1.060 0.000) 1.167 7.531 ( 0.489 1.060 0.000) 1.167 7.673 ( -0.504 7.506 0.000) 7.522 7.673 ( 0.504 7.506 0.000) 7.522 7.897 ( -2.778 -0.655 0.000) 2.855 7.897 ( 2.778 -0.655 0.000) 2.855 8.038 ( -4.851 -3.367 0.000) 5.905 8.038 ( 4.851 -3.367 0.000) 5.905 8.477 ( -3.667 -2.746 0.000) 4.581 8.477 ( 3.667 -2.746 0.000) 4.581 8.883 ( -3.037 -4.408 0.000) 5.353 8.883 ( 3.037 -4.408 0.000) 5.353 9.104 ( -2.315 -6.339 0.000) 6.748 9.104 ( 2.315 -6.339 0.000) 6.748 ======================= Grid point 15 (10/63) ======================= q-point: ( 0.00 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.507 ( 0.000 24.790 0.000) 24.790 1.533 ( 0.000 22.038 0.000) 22.038 1.689 ( 0.000 12.257 0.000) 12.257 1.704 ( 0.000 8.559 0.000) 8.559 1.735 ( 0.000 10.562 0.000) 10.562 1.800 ( 0.000 4.304 0.000) 4.304 1.845 ( 0.000 -0.317 0.000) 0.317 1.957 ( 0.000 14.935 0.000) 14.935 2.025 ( 0.000 2.143 0.000) 2.143 2.033 ( 0.000 6.297 0.000) 6.297 2.125 ( 0.000 6.100 0.000) 6.100 2.286 ( 0.000 5.287 0.000) 5.287 2.366 ( 0.000 5.573 0.000) 5.573 2.423 ( 0.000 24.793 0.000) 24.793 2.587 ( 0.000 0.428 0.000) 0.428 2.594 ( 0.000 3.118 0.000) 3.118 2.700 ( 0.000 -0.619 0.000) 0.619 2.703 ( 0.000 6.370 0.000) 6.370 2.729 ( 0.000 6.830 0.000) 6.830 2.835 ( 0.000 1.666 0.000) 1.666 2.872 ( 0.000 3.976 0.000) 3.976 2.881 ( 0.000 2.563 0.000) 2.563 3.020 ( 0.000 3.716 0.000) 3.716 3.077 ( 0.000 5.812 0.000) 5.812 3.103 ( 0.000 2.976 0.000) 2.976 3.143 ( 0.000 -4.799 0.000) 4.799 3.191 ( 0.000 8.599 0.000) 8.599 3.244 ( 0.000 2.853 0.000) 2.853 3.282 ( 0.000 4.967 0.000) 4.967 3.337 ( 0.000 4.146 0.000) 4.146 3.446 ( 0.000 4.918 0.000) 4.918 3.477 ( 0.000 6.353 0.000) 6.353 3.485 ( 0.000 1.743 0.000) 1.743 3.488 ( 0.000 -2.497 0.000) 2.497 3.514 ( 0.000 3.953 0.000) 3.953 3.667 ( 0.000 7.228 0.000) 7.228 3.788 ( 0.000 13.746 0.000) 13.746 3.881 ( 0.000 10.594 0.000) 10.594 3.891 ( 0.000 6.068 0.000) 6.068 3.997 ( 0.000 -8.786 0.000) 8.786 4.016 ( 0.000 9.149 0.000) 9.149 4.075 ( 0.000 -9.771 0.000) 9.771 4.097 ( 0.000 0.809 0.000) 0.809 4.158 ( 0.000 -0.518 0.000) 0.518 4.185 ( 0.000 12.892 0.000) 12.892 4.286 ( 0.000 7.949 0.000) 7.949 4.346 ( 0.000 0.494 0.000) 0.494 4.542 ( 0.000 7.093 0.000) 7.093 5.183 ( 0.000 1.107 0.000) 1.107 5.327 ( 0.000 -2.935 0.000) 2.935 5.336 ( 0.000 -1.277 0.000) 1.277 5.346 ( 0.000 -0.384 0.000) 0.384 5.730 ( 0.000 -5.109 0.000) 5.109 5.754 ( 0.000 -7.992 0.000) 7.992 5.801 ( 0.000 -7.054 0.000) 7.054 5.993 ( 0.000 -7.204 0.000) 7.204 6.322 ( 0.000 -3.261 0.000) 3.261 6.324 ( 0.000 -6.750 0.000) 6.750 6.458 ( 0.000 -7.668 0.000) 7.668 6.465 ( 0.000 -1.608 0.000) 1.608 6.636 ( 0.000 10.696 0.000) 10.696 6.636 ( 0.000 11.569 0.000) 11.569 6.734 ( 0.000 9.034 0.000) 9.034 6.759 ( 0.000 7.884 0.000) 7.884 6.768 ( 0.000 6.010 0.000) 6.010 6.809 ( 0.000 9.621 0.000) 9.621 6.998 ( 0.000 9.794 0.000) 9.794 7.102 ( 0.000 5.819 0.000) 5.819 7.416 ( 0.000 0.368 0.000) 0.368 7.418 ( 0.000 -2.268 0.000) 2.268 7.529 ( 0.000 0.048 0.000) 0.048 7.548 ( 0.000 0.289 0.000) 0.289 7.708 ( 0.000 -0.939 0.000) 0.939 7.777 ( 0.000 -2.899 0.000) 2.899 7.872 ( 0.000 6.928 0.000) 6.928 7.898 ( 0.000 -4.527 0.000) 4.527 8.072 ( 0.000 7.821 0.000) 7.821 8.181 ( 0.000 -5.337 0.000) 5.337 8.228 ( 0.000 0.337 0.000) 0.337 8.542 ( 0.000 -1.242 0.000) 1.242 8.752 ( 0.000 -2.405 0.000) 2.405 8.849 ( 0.000 -5.524 0.000) 5.524 8.931 ( 0.000 -5.154 0.000) 5.154 9.018 ( 0.000 -6.984 0.000) 6.984 ======================= Grid point 16 (11/63) ======================= q-point: ( 0.25 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.424 ( -5.823 21.205 0.000) 21.990 1.493 ( -6.191 18.451 0.000) 19.462 1.625 ( 0.383 15.142 0.000) 15.147 1.653 ( -2.078 12.023 0.000) 12.201 1.776 ( 0.166 9.310 0.000) 9.311 1.865 ( 7.297 8.450 0.000) 11.165 1.908 ( 5.642 0.439 0.000) 5.659 1.920 ( -3.847 12.315 0.000) 12.902 2.027 ( 1.838 5.473 0.000) 5.774 2.106 ( -1.951 4.504 0.000) 4.909 2.212 ( 10.560 5.909 0.000) 12.100 2.230 ( -5.789 2.309 0.000) 6.232 2.248 ( -7.282 5.168 0.000) 8.930 2.470 ( 1.145 9.804 0.000) 9.871 2.580 ( 1.840 12.425 0.000) 12.561 2.643 ( 1.618 6.287 0.000) 6.492 2.675 ( -1.832 6.272 0.000) 6.534 2.708 ( -1.526 8.366 0.000) 8.504 2.760 ( 3.473 4.335 0.000) 5.555 2.785 ( -2.977 1.190 0.000) 3.206 2.879 ( 2.242 1.293 0.000) 2.588 2.955 ( 4.954 2.905 0.000) 5.743 3.021 ( 1.509 4.503 0.000) 4.749 3.067 ( -1.024 5.465 0.000) 5.560 3.124 ( 1.635 4.010 0.000) 4.331 3.144 ( -1.362 -3.613 0.000) 3.862 3.175 ( -0.720 6.376 0.000) 6.416 3.216 ( -1.624 2.086 0.000) 2.644 3.320 ( 2.530 4.715 0.000) 5.351 3.345 ( -0.021 3.652 0.000) 3.652 3.399 ( -2.816 5.786 0.000) 6.435 3.421 ( -2.933 0.124 0.000) 2.936 3.470 ( -1.825 4.769 0.000) 5.106 3.526 ( -0.817 3.235 0.000) 3.336 3.536 ( 2.425 2.019 0.000) 3.155 3.701 ( 3.270 6.300 0.000) 7.098 3.705 ( -7.913 3.112 0.000) 8.503 3.812 ( -4.339 2.715 0.000) 5.118 3.856 ( 2.826 13.187 0.000) 13.486 3.928 ( -5.120 9.559 0.000) 10.844 4.027 ( -4.672 -3.338 0.000) 5.742 4.080 ( -5.915 5.919 0.000) 8.368 4.110 ( 6.238 -3.078 0.000) 6.956 4.211 ( 7.744 5.211 0.000) 9.334 4.218 ( 1.213 6.617 0.000) 6.727 4.324 ( 1.543 5.038 0.000) 5.269 4.387 ( 3.861 -1.531 0.000) 4.154 4.533 ( -1.314 5.540 0.000) 5.694 5.214 ( 2.854 0.418 0.000) 2.885 5.315 ( -1.271 -1.517 0.000) 1.979 5.334 ( -0.179 -2.211 0.000) 2.218 5.340 ( -0.470 -0.801 0.000) 0.929 5.714 ( -0.743 -5.688 0.000) 5.736 5.740 ( -1.300 -7.434 0.000) 7.547 5.843 ( 3.346 -6.517 0.000) 7.326 5.970 ( -2.271 -6.971 0.000) 7.331 6.351 ( 2.537 -6.843 0.000) 7.298 6.354 ( 2.842 -3.796 0.000) 4.742 6.444 ( -1.394 -7.589 0.000) 7.716 6.454 ( -1.239 -2.328 0.000) 2.638 6.618 ( -0.210 11.064 0.000) 11.066 6.670 ( -3.069 9.340 0.000) 9.832 6.677 ( 2.478 10.606 0.000) 10.891 6.760 ( -1.009 7.596 0.000) 7.662 6.809 ( 3.161 8.692 0.000) 9.249 6.887 ( 6.164 7.996 0.000) 10.097 6.966 ( -3.110 9.571 0.000) 10.064 7.078 ( -2.480 6.142 0.000) 6.624 7.411 ( -0.386 -0.029 0.000) 0.387 7.412 ( -0.459 -1.921 0.000) 1.975 7.530 ( 0.122 -0.074 0.000) 0.143 7.544 ( -0.346 -0.038 0.000) 0.348 7.722 ( 1.493 -0.197 0.000) 1.506 7.803 ( 2.657 -3.001 0.000) 4.008 7.830 ( -3.163 2.425 0.000) 3.986 7.907 ( -0.301 -0.745 0.000) 0.803 8.055 ( -1.389 7.264 0.000) 7.395 8.089 ( -4.727 -1.017 0.000) 4.835 8.328 ( 5.876 -2.076 0.000) 6.232 8.513 ( -2.906 -1.484 0.000) 3.263 8.768 ( 1.445 -2.799 0.000) 3.150 8.834 ( -1.368 -4.847 0.000) 5.036 8.947 ( 1.465 -5.613 0.000) 5.801 9.007 ( -1.075 -6.801 0.000) 6.886 ======================= Grid point 17 (12/63) ======================= q-point: (-0.50 0.25 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.382 ( -2.403 18.584 0.000) 18.738 1.382 ( 2.403 18.584 0.000) 18.738 1.647 ( -0.800 14.135 0.000) 14.157 1.647 ( 0.800 14.135 0.000) 14.157 1.820 ( -4.489 11.814 0.000) 12.638 1.820 ( 4.489 11.814 0.000) 12.638 1.984 ( -3.102 6.464 0.000) 7.170 1.984 ( 3.102 6.464 0.000) 7.170 2.091 ( -3.858 0.187 0.000) 3.862 2.091 ( 3.858 0.187 0.000) 3.862 2.111 ( -3.767 6.321 0.000) 7.359 2.111 ( 3.767 6.321 0.000) 7.359 2.403 ( -6.948 4.545 0.000) 8.302 2.403 ( 6.948 4.545 0.000) 8.302 2.636 ( -1.478 8.622 0.000) 8.748 2.636 ( 1.478 8.622 0.000) 8.748 2.673 ( -2.199 9.990 0.000) 10.229 2.673 ( 2.199 9.990 0.000) 10.229 2.764 ( -1.067 3.387 0.000) 3.551 2.764 ( 1.067 3.387 0.000) 3.551 2.993 ( -3.994 4.773 0.000) 6.224 2.993 ( 3.994 4.773 0.000) 6.224 3.047 ( -0.590 3.971 0.000) 4.015 3.047 ( 0.590 3.971 0.000) 4.015 3.120 ( -1.710 3.299 0.000) 3.715 3.120 ( 1.710 3.299 0.000) 3.715 3.195 ( -1.120 0.582 0.000) 1.263 3.195 ( 1.120 0.582 0.000) 1.263 3.314 ( -0.503 2.742 0.000) 2.788 3.314 ( 0.503 2.742 0.000) 2.788 3.408 ( -1.972 7.834 0.000) 8.078 3.408 ( 1.972 7.834 0.000) 8.078 3.459 ( -4.428 2.246 0.000) 4.965 3.459 ( 4.428 2.246 0.000) 4.965 3.592 ( -3.632 1.155 0.000) 3.812 3.592 ( 3.632 1.155 0.000) 3.812 3.756 ( -1.974 3.717 0.000) 4.208 3.756 ( 1.974 3.717 0.000) 4.208 3.911 ( -2.140 5.532 0.000) 5.932 3.911 ( 2.140 5.532 0.000) 5.932 3.966 ( -4.099 8.550 0.000) 9.482 3.966 ( 4.099 8.550 0.000) 9.482 4.203 ( -2.895 1.643 0.000) 3.329 4.203 ( 2.895 1.643 0.000) 3.329 4.314 ( -2.675 5.110 0.000) 5.767 4.314 ( 2.675 5.110 0.000) 5.767 4.476 ( -4.404 1.068 0.000) 4.532 4.476 ( 4.404 1.068 0.000) 4.532 5.274 ( -2.852 -0.597 0.000) 2.914 5.274 ( 2.852 -0.597 0.000) 2.914 5.333 ( -0.172 -1.767 0.000) 1.775 5.333 ( 0.172 -1.767 0.000) 1.775 5.715 ( -0.882 -6.404 0.000) 6.465 5.715 ( 0.882 -6.404 0.000) 6.465 5.912 ( -3.489 -6.523 0.000) 7.398 5.912 ( 3.489 -6.523 0.000) 7.398 6.404 ( -2.589 -7.675 0.000) 8.100 6.404 ( 2.589 -7.675 0.000) 8.100 6.414 ( -2.840 -3.270 0.000) 4.331 6.414 ( 2.840 -3.270 0.000) 4.331 6.629 ( -1.275 10.501 0.000) 10.578 6.629 ( 1.275 10.501 0.000) 10.578 6.726 ( -2.301 9.220 0.000) 9.502 6.726 ( 2.301 9.220 0.000) 9.502 6.888 ( -4.461 9.156 0.000) 10.185 6.888 ( 4.461 9.156 0.000) 10.185 7.003 ( -5.211 6.986 0.000) 8.715 7.003 ( 5.211 6.986 0.000) 8.715 7.406 ( -0.007 -1.017 0.000) 1.017 7.406 ( 0.007 -1.017 0.000) 1.017 7.535 ( -0.462 -0.250 0.000) 0.525 7.535 ( 0.462 -0.250 0.000) 0.525 7.767 ( -3.036 0.997 0.000) 3.195 7.767 ( 3.036 0.997 0.000) 3.195 7.869 ( -3.402 -2.475 0.000) 4.207 7.869 ( 3.402 -2.475 0.000) 4.207 8.038 ( -0.335 4.455 0.000) 4.468 8.038 ( 0.335 4.455 0.000) 4.468 8.435 ( -4.930 -1.914 0.000) 5.288 8.435 ( 4.930 -1.914 0.000) 5.288 8.802 ( -1.855 -3.737 0.000) 4.172 8.802 ( 1.855 -3.737 0.000) 4.172 8.980 ( -1.672 -6.296 0.000) 6.514 8.980 ( 1.672 -6.296 0.000) 6.514 ======================= Grid point 20 (13/63) ======================= q-point: ( 0.00 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 63 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.869 ( 0.000 2.945 0.000) 2.945 1.887 ( 0.000 9.933 0.000) 9.933 1.893 ( 0.000 9.457 0.000) 9.457 1.915 ( 0.000 12.594 0.000) 12.594 1.923 ( 0.000 11.261 0.000) 11.261 1.946 ( 0.000 18.450 0.000) 18.450 1.978 ( 0.000 13.188 0.000) 13.188 2.054 ( 0.000 4.452 0.000) 4.452 2.125 ( 0.000 3.494 0.000) 3.494 2.237 ( 0.000 3.844 0.000) 3.844 2.263 ( 0.000 14.082 0.000) 14.082 2.311 ( 0.000 -2.394 0.000) 2.394 2.418 ( 0.000 1.183 0.000) 1.183 2.566 ( 0.000 1.736 0.000) 1.736 2.605 ( 0.000 -1.745 0.000) 1.745 2.701 ( 0.000 1.146 0.000) 1.146 2.792 ( 0.000 9.779 0.000) 9.779 2.835 ( 0.000 6.437 0.000) 6.437 2.842 ( 0.000 5.628 0.000) 5.628 2.882 ( 0.000 1.905 0.000) 1.905 2.931 ( 0.000 1.606 0.000) 1.606 2.950 ( 0.000 3.385 0.000) 3.385 3.034 ( 0.000 -5.348 0.000) 5.348 3.087 ( 0.000 2.755 0.000) 2.755 3.141 ( 0.000 1.297 0.000) 1.297 3.149 ( 0.000 2.408 0.000) 2.408 3.288 ( 0.000 1.370 0.000) 1.370 3.300 ( 0.000 2.565 0.000) 2.565 3.386 ( 0.000 5.224 0.000) 5.224 3.451 ( 0.000 1.585 0.000) 1.585 3.453 ( 0.000 0.246 0.000) 0.246 3.523 ( 0.000 1.531 0.000) 1.531 3.553 ( 0.000 0.686 0.000) 0.686 3.566 ( 0.000 3.955 0.000) 3.955 3.618 ( 0.000 14.300 0.000) 14.300 3.800 ( 0.000 -6.047 0.000) 6.047 3.814 ( 0.000 6.665 0.000) 6.665 3.827 ( 0.000 -11.153 0.000) 11.153 3.994 ( 0.000 2.144 0.000) 2.144 4.008 ( 0.000 0.709 0.000) 0.709 4.076 ( 0.000 -2.855 0.000) 2.855 4.079 ( 0.000 10.887 0.000) 10.887 4.222 ( 0.000 12.240 0.000) 12.240 4.231 ( 0.000 7.882 0.000) 7.882 4.339 ( 0.000 3.758 0.000) 3.758 4.407 ( 0.000 5.331 0.000) 5.331 4.524 ( 0.000 14.309 0.000) 14.309 4.692 ( 0.000 7.136 0.000) 7.136 5.240 ( 0.000 4.643 0.000) 4.643 5.274 ( 0.000 -2.327 0.000) 2.327 5.322 ( 0.000 -0.429 0.000) 0.429 5.351 ( 0.000 0.965 0.000) 0.965 5.619 ( 0.000 -5.435 0.000) 5.435 5.639 ( 0.000 -4.075 0.000) 4.075 5.680 ( 0.000 -5.298 0.000) 5.298 5.846 ( 0.000 -7.574 0.000) 7.574 6.213 ( 0.000 -4.444 0.000) 4.444 6.258 ( 0.000 -3.270 0.000) 3.270 6.301 ( 0.000 -7.280 0.000) 7.280 6.379 ( 0.000 -5.846 0.000) 5.846 6.823 ( 0.000 8.236 0.000) 8.236 6.829 ( 0.000 8.072 0.000) 8.072 6.871 ( 0.000 6.223 0.000) 6.223 6.904 ( 0.000 6.684 0.000) 6.684 6.934 ( 0.000 8.348 0.000) 8.348 6.964 ( 0.000 6.007 0.000) 6.007 7.169 ( 0.000 7.847 0.000) 7.847 7.192 ( 0.000 4.028 0.000) 4.028 7.380 ( 0.000 -1.400 0.000) 1.400 7.432 ( 0.000 0.690 0.000) 0.690 7.525 ( 0.000 -0.812 0.000) 0.812 7.541 ( 0.000 -1.338 0.000) 1.338 7.710 ( 0.000 0.982 0.000) 0.982 7.718 ( 0.000 -2.200 0.000) 2.200 7.812 ( 0.000 -3.453 0.000) 3.453 7.930 ( 0.000 -1.296 0.000) 1.296 8.144 ( 0.000 1.624 0.000) 1.624 8.218 ( 0.000 6.422 0.000) 6.422 8.240 ( 0.000 0.407 0.000) 0.407 8.502 ( 0.000 -2.815 0.000) 2.815 8.714 ( 0.000 -1.447 0.000) 1.447 8.761 ( 0.000 -3.470 0.000) 3.470 8.838 ( 0.000 -4.306 0.000) 4.306 8.891 ( 0.000 -6.034 0.000) 6.034 ======================= Grid point 21 (14/63) ======================= q-point: ( 0.25 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.772 ( -6.065 14.138 0.000) 15.384 1.776 ( -6.794 10.023 0.000) 12.108 1.868 ( 0.669 8.631 0.000) 8.657 1.920 ( -0.313 13.259 0.000) 13.263 1.965 ( 3.642 9.292 0.000) 9.980 2.005 ( 3.050 10.635 0.000) 11.064 2.029 ( -1.530 3.952 0.000) 4.238 2.048 ( 4.280 10.041 0.000) 10.915 2.167 ( -2.054 2.044 0.000) 2.898 2.235 ( -3.759 7.117 0.000) 8.048 2.283 ( -1.052 8.245 0.000) 8.312 2.317 ( 6.396 3.501 0.000) 7.291 2.358 ( 0.214 7.393 0.000) 7.397 2.558 ( -1.176 2.513 0.000) 2.774 2.684 ( -0.479 1.079 0.000) 1.180 2.689 ( 3.778 -1.451 0.000) 4.047 2.807 ( -2.845 1.801 0.000) 3.367 2.809 ( -1.676 5.490 0.000) 5.740 2.863 ( -0.342 6.219 0.000) 6.228 2.888 ( 6.839 5.268 0.000) 8.633 2.935 ( -1.595 4.693 0.000) 4.956 2.968 ( 3.708 -1.422 0.000) 3.971 3.064 ( 2.173 -2.689 0.000) 3.457 3.103 ( 1.790 2.583 0.000) 3.142 3.136 ( -0.342 1.894 0.000) 1.925 3.162 ( 0.795 0.966 0.000) 1.252 3.256 ( -2.656 2.196 0.000) 3.446 3.278 ( -1.707 2.984 0.000) 3.438 3.390 ( -5.319 0.147 0.000) 5.321 3.397 ( 1.397 1.125 0.000) 1.794 3.409 ( -2.979 1.511 0.000) 3.340 3.543 ( 0.007 2.892 0.000) 2.892 3.556 ( 0.233 3.686 0.000) 3.693 3.578 ( 2.501 2.449 0.000) 3.500 3.637 ( -3.712 9.706 0.000) 10.392 3.716 ( -8.333 -0.542 0.000) 8.350 3.771 ( 1.624 -4.628 0.000) 4.905 3.830 ( 1.346 5.488 0.000) 5.650 3.910 ( -0.058 -4.681 0.000) 4.681 4.038 ( -3.973 -0.900 0.000) 4.074 4.060 ( 3.194 4.769 0.000) 5.740 4.182 ( -3.785 8.411 0.000) 9.223 4.211 ( 4.119 13.649 0.000) 14.257 4.320 ( -1.817 4.444 0.000) 4.801 4.346 ( 11.554 4.968 0.000) 12.576 4.426 ( 1.966 6.185 0.000) 6.490 4.517 ( -1.082 12.081 0.000) 12.129 4.665 ( -3.227 6.808 0.000) 7.534 5.250 ( 1.078 3.252 0.000) 3.425 5.282 ( 0.810 -1.627 0.000) 1.818 5.312 ( -1.027 -0.334 0.000) 1.080 5.338 ( -1.245 0.585 0.000) 1.376 5.615 ( -0.399 -5.016 0.000) 5.031 5.617 ( -1.004 -3.985 0.000) 4.109 5.723 ( 3.144 -5.677 0.000) 6.489 5.829 ( -1.685 -7.234 0.000) 7.427 6.230 ( 1.585 -4.984 0.000) 5.230 6.281 ( 2.162 -3.787 0.000) 4.361 6.292 ( -0.945 -6.930 0.000) 6.994 6.366 ( -1.296 -5.602 0.000) 5.750 6.811 ( -0.270 8.470 0.000) 8.474 6.839 ( -1.732 7.536 0.000) 7.732 6.856 ( 1.629 7.471 0.000) 7.646 6.905 ( -1.081 6.495 0.000) 6.585 6.960 ( 3.842 6.959 0.000) 7.949 7.032 ( 4.820 6.243 0.000) 7.887 7.133 ( -3.522 7.576 0.000) 8.354 7.176 ( -1.691 4.364 0.000) 4.680 7.381 ( 0.180 -1.191 0.000) 1.204 7.417 ( -1.312 0.178 0.000) 1.324 7.522 ( -0.161 -1.036 0.000) 1.048 7.533 ( -0.634 -1.534 0.000) 1.660 7.716 ( 1.238 -0.311 0.000) 1.276 7.755 ( 3.048 -0.920 0.000) 3.184 7.794 ( -1.764 -2.550 0.000) 3.101 7.899 ( -3.001 -1.808 0.000) 3.503 8.131 ( -0.099 4.061 0.000) 4.062 8.195 ( -2.066 6.297 0.000) 6.628 8.299 ( 4.688 -1.218 0.000) 4.843 8.471 ( -2.986 -2.735 0.000) 4.049 8.723 ( 0.866 -1.688 0.000) 1.897 8.757 ( -0.453 -3.053 0.000) 3.086 8.847 ( 0.820 -4.645 0.000) 4.717 8.884 ( -0.699 -5.824 0.000) 5.866 ======================= Grid point 22 (15/63) ======================= q-point: (-0.50 0.33 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.706 ( -0.078 13.729 0.000) 13.730 1.706 ( 0.078 13.729 0.000) 13.730 1.898 ( -1.812 10.423 0.000) 10.580 1.898 ( 1.812 10.423 0.000) 10.580 2.001 ( -1.104 7.052 0.000) 7.137 2.001 ( 1.104 7.052 0.000) 7.137 2.099 ( -0.842 2.472 0.000) 2.612 2.099 ( 0.842 2.472 0.000) 2.612 2.130 ( -3.539 9.242 0.000) 9.896 2.130 ( 3.539 9.242 0.000) 9.896 2.299 ( -1.862 10.850 0.000) 11.008 2.299 ( 1.862 10.850 0.000) 11.008 2.497 ( -5.764 4.934 0.000) 7.588 2.497 ( 5.764 4.934 0.000) 7.588 2.693 ( -1.368 -0.969 0.000) 1.676 2.693 ( 1.368 -0.969 0.000) 1.676 2.786 ( -0.451 3.198 0.000) 3.230 2.786 ( 0.451 3.198 0.000) 3.230 2.885 ( -2.475 6.428 0.000) 6.888 2.885 ( 2.475 6.428 0.000) 6.888 3.001 ( -2.835 -1.075 0.000) 3.032 3.001 ( 2.835 -1.075 0.000) 3.032 3.114 ( -2.895 1.524 0.000) 3.271 3.114 ( 2.895 1.524 0.000) 3.271 3.152 ( -1.837 0.034 0.000) 1.838 3.152 ( 1.837 0.034 0.000) 1.838 3.238 ( -2.289 3.082 0.000) 3.839 3.238 ( 2.289 3.082 0.000) 3.839 3.338 ( -2.250 0.576 0.000) 2.323 3.338 ( 2.250 0.576 0.000) 2.323 3.482 ( -7.121 -0.304 0.000) 7.127 3.482 ( 7.121 -0.304 0.000) 7.127 3.549 ( -0.453 3.222 0.000) 3.254 3.549 ( 0.453 3.222 0.000) 3.254 3.630 ( -2.785 3.319 0.000) 4.333 3.630 ( 2.785 3.319 0.000) 4.333 3.838 ( -1.844 3.232 0.000) 3.721 3.838 ( 1.844 3.232 0.000) 3.721 3.944 ( -4.091 -0.191 0.000) 4.096 3.944 ( 4.091 -0.191 0.000) 4.096 4.117 ( -2.877 6.815 0.000) 7.397 4.117 ( 2.877 6.815 0.000) 7.397 4.275 ( -2.711 7.419 0.000) 7.899 4.275 ( 2.711 7.419 0.000) 7.899 4.477 ( -2.867 9.333 0.000) 9.763 4.477 ( 2.867 9.333 0.000) 9.763 4.552 ( -8.484 5.655 0.000) 10.196 4.552 ( 8.484 5.655 0.000) 10.196 5.279 ( -1.635 1.016 0.000) 1.925 5.279 ( 1.635 1.016 0.000) 1.925 5.310 ( -1.378 -0.567 0.000) 1.490 5.310 ( 1.378 -0.567 0.000) 1.490 5.609 ( -0.065 -4.256 0.000) 4.256 5.609 ( 0.065 -4.256 0.000) 4.256 5.784 ( -2.867 -6.468 0.000) 7.075 5.784 ( 2.867 -6.468 0.000) 7.075 6.265 ( -1.755 -6.049 0.000) 6.298 6.265 ( 1.755 -6.049 0.000) 6.298 6.329 ( -2.413 -4.833 0.000) 5.402 6.329 ( 2.413 -4.833 0.000) 5.402 6.815 ( -0.722 8.319 0.000) 8.350 6.815 ( 0.722 8.319 0.000) 8.350 6.884 ( -1.206 6.697 0.000) 6.805 6.884 ( 1.206 6.697 0.000) 6.805 7.047 ( -4.810 7.179 0.000) 8.641 7.047 ( 4.810 7.179 0.000) 8.641 7.122 ( -3.921 5.212 0.000) 6.522 7.122 ( 3.921 5.212 0.000) 6.522 7.392 ( -1.026 -0.657 0.000) 1.218 7.392 ( 1.026 -0.657 0.000) 1.218 7.523 ( -0.315 -1.450 0.000) 1.484 7.523 ( 0.315 -1.450 0.000) 1.484 7.752 ( -2.219 -1.045 0.000) 2.453 7.752 ( 2.219 -1.045 0.000) 2.453 7.827 ( -4.029 -1.414 0.000) 4.270 7.827 ( 4.029 -1.414 0.000) 4.270 8.152 ( -1.995 5.711 0.000) 6.049 8.152 ( 1.995 5.711 0.000) 6.050 8.394 ( -4.693 -2.323 0.000) 5.237 8.394 ( 4.693 -2.323 0.000) 5.237 8.743 ( -0.957 -2.299 0.000) 2.490 8.743 ( 0.957 -2.299 0.000) 2.490 8.866 ( -1.045 -5.288 0.000) 5.390 8.866 ( 1.045 -5.288 0.000) 5.390 ======================= Grid point 25 (16/63) ======================= q-point: ( 0.00 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.937 ( 0.000 3.646 0.000) 3.646 1.989 ( 0.000 2.758 0.000) 2.758 2.067 ( 0.000 7.135 0.000) 7.135 2.078 ( 0.000 4.241 0.000) 4.241 2.102 ( 0.000 6.655 0.000) 6.655 2.169 ( 0.000 9.927 0.000) 9.927 2.182 ( 0.000 2.680 0.000) 2.680 2.215 ( 0.000 9.944 0.000) 9.944 2.238 ( 0.000 -4.413 0.000) 4.413 2.259 ( 0.000 -0.218 0.000) 0.218 2.323 ( 0.000 13.800 0.000) 13.800 2.453 ( 0.000 2.837 0.000) 2.837 2.488 ( 0.000 9.956 0.000) 9.956 2.552 ( 0.000 -2.816 0.000) 2.816 2.566 ( 0.000 -2.083 0.000) 2.083 2.761 ( 0.000 5.021 0.000) 5.021 2.839 ( 0.000 -4.483 0.000) 4.483 2.840 ( 0.000 -3.776 0.000) 3.776 2.859 ( 0.000 -6.872 0.000) 6.872 2.928 ( 0.000 0.240 0.000) 0.240 2.994 ( 0.000 7.170 0.000) 7.170 3.019 ( 0.000 1.965 0.000) 1.965 3.058 ( 0.000 8.981 0.000) 8.981 3.126 ( 0.000 1.921 0.000) 1.921 3.183 ( 0.000 3.985 0.000) 3.985 3.208 ( 0.000 3.625 0.000) 3.625 3.283 ( 0.000 -2.143 0.000) 2.143 3.297 ( 0.000 -2.498 0.000) 2.498 3.415 ( 0.000 -3.830 0.000) 3.830 3.434 ( 0.000 2.006 0.000) 2.006 3.529 ( 0.000 -1.023 0.000) 1.023 3.531 ( 0.000 -4.726 0.000) 4.726 3.563 ( 0.000 8.482 0.000) 8.482 3.634 ( 0.000 -6.443 0.000) 6.443 3.634 ( 0.000 -3.528 0.000) 3.528 3.656 ( 0.000 5.283 0.000) 5.283 3.883 ( 0.000 -0.030 0.000) 0.030 3.961 ( 0.000 7.420 0.000) 7.420 3.987 ( 0.000 -5.870 0.000) 5.870 3.993 ( 0.000 -1.129 0.000) 1.129 4.029 ( 0.000 5.549 0.000) 5.549 4.203 ( 0.000 2.245 0.000) 2.245 4.365 ( 0.000 5.113 0.000) 5.113 4.391 ( 0.000 2.164 0.000) 2.164 4.470 ( 0.000 10.711 0.000) 10.711 4.526 ( 0.000 6.009 0.000) 6.009 4.749 ( 0.000 8.014 0.000) 8.014 4.798 ( 0.000 3.719 0.000) 3.719 5.244 ( 0.000 -0.551 0.000) 0.551 5.302 ( 0.000 -1.935 0.000) 1.935 5.340 ( 0.000 4.787 0.000) 4.787 5.382 ( 0.000 1.928 0.000) 1.928 5.563 ( 0.000 -0.068 0.000) 0.068 5.578 ( 0.000 -2.066 0.000) 2.066 5.597 ( 0.000 -3.196 0.000) 3.196 5.710 ( 0.000 -6.272 0.000) 6.272 6.156 ( 0.000 -1.398 0.000) 1.398 6.199 ( 0.000 -2.765 0.000) 2.765 6.200 ( 0.000 -2.835 0.000) 2.835 6.267 ( 0.000 -5.190 0.000) 5.190 6.945 ( 0.000 4.229 0.000) 4.229 6.946 ( 0.000 4.028 0.000) 4.028 6.976 ( 0.000 4.288 0.000) 4.288 7.005 ( 0.000 3.372 0.000) 3.372 7.051 ( 0.000 3.368 0.000) 3.368 7.061 ( 0.000 4.401 0.000) 4.401 7.276 ( 0.000 4.880 0.000) 4.880 7.302 ( 0.000 5.750 0.000) 5.750 7.368 ( 0.000 0.425 0.000) 0.425 7.430 ( 0.000 -0.986 0.000) 0.986 7.481 ( 0.000 -3.657 0.000) 3.657 7.481 ( 0.000 -4.596 0.000) 4.596 7.709 ( 0.000 0.881 0.000) 0.881 7.730 ( 0.000 0.713 0.000) 0.713 7.786 ( 0.000 0.623 0.000) 0.623 7.875 ( 0.000 -3.252 0.000) 3.252 8.191 ( 0.000 2.243 0.000) 2.243 8.239 ( 0.000 -0.487 0.000) 0.487 8.315 ( 0.000 3.801 0.000) 3.801 8.440 ( 0.000 -3.357 0.000) 3.357 8.700 ( 0.000 0.132 0.000) 0.132 8.718 ( 0.000 -0.961 0.000) 0.961 8.766 ( 0.000 -3.065 0.000) 3.065 8.789 ( 0.000 -4.421 0.000) 4.421 ======================= Grid point 26 (17/63) ======================= q-point: ( 0.25 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.901 ( -2.921 4.091 0.000) 5.027 1.968 ( -5.599 6.045 0.000) 8.240 1.971 ( 0.162 2.066 0.000) 2.072 2.037 ( -3.340 1.969 0.000) 3.877 2.135 ( -0.967 5.940 0.000) 6.018 2.172 ( 2.689 7.048 0.000) 7.543 2.192 ( 0.680 7.006 0.000) 7.039 2.208 ( -1.647 5.602 0.000) 5.839 2.265 ( 4.108 8.643 0.000) 9.570 2.363 ( 1.293 9.109 0.000) 9.200 2.392 ( 8.123 5.045 0.000) 9.562 2.468 ( 3.415 3.985 0.000) 5.248 2.473 ( -0.562 7.396 0.000) 7.418 2.554 ( -0.896 -2.074 0.000) 2.259 2.611 ( 3.235 -5.881 0.000) 6.712 2.727 ( -2.586 3.250 0.000) 4.153 2.796 ( -1.832 -3.178 0.000) 3.668 2.847 ( -0.723 -1.621 0.000) 1.775 2.902 ( 3.131 -5.892 0.000) 6.673 2.950 ( 2.084 -0.477 0.000) 2.138 2.967 ( -0.671 4.818 0.000) 4.864 3.046 ( -1.920 7.776 0.000) 8.009 3.058 ( 2.279 2.036 0.000) 3.056 3.138 ( 1.549 1.819 0.000) 2.389 3.179 ( -1.323 1.999 0.000) 2.397 3.184 ( -1.552 2.706 0.000) 3.119 3.279 ( -0.542 -0.894 0.000) 1.045 3.294 ( 0.397 -0.654 0.000) 0.766 3.371 ( -3.326 -1.484 0.000) 3.641 3.410 ( -2.457 2.342 0.000) 3.394 3.464 ( -3.096 1.976 0.000) 3.673 3.528 ( -2.714 -5.666 0.000) 6.282 3.608 ( -0.958 -1.262 0.000) 1.585 3.608 ( 1.408 2.201 0.000) 2.613 3.652 ( -0.454 4.839 0.000) 4.860 3.671 ( 0.937 -3.947 0.000) 4.056 3.819 ( -4.642 1.599 0.000) 4.909 3.871 ( -2.663 -0.441 0.000) 2.699 3.872 ( -1.287 -1.100 0.000) 1.693 3.964 ( -2.316 -5.319 0.000) 5.801 4.193 ( 7.656 9.135 0.000) 11.919 4.348 ( -1.717 6.841 0.000) 7.054 4.387 ( 8.409 0.012 0.000) 8.409 4.393 ( 0.349 3.049 0.000) 3.069 4.473 ( 3.352 11.140 0.000) 11.633 4.563 ( 3.438 5.941 0.000) 6.864 4.718 ( -3.074 7.535 0.000) 8.138 4.768 ( -3.414 3.611 0.000) 4.970 5.263 ( 1.852 -0.247 0.000) 1.868 5.302 ( 0.009 -1.032 0.000) 1.032 5.325 ( -1.184 3.870 0.000) 4.047 5.361 ( -2.029 1.561 0.000) 2.560 5.561 ( -0.173 -0.257 0.000) 0.310 5.565 ( -0.602 -1.369 0.000) 1.495 5.626 ( 2.093 -4.234 0.000) 4.723 5.699 ( -1.160 -6.060 0.000) 6.170 6.165 ( 0.858 -1.639 0.000) 1.850 6.197 ( -0.399 -2.652 0.000) 2.682 6.212 ( 1.268 -3.189 0.000) 3.432 6.261 ( -0.705 -4.898 0.000) 4.949 6.939 ( -0.050 4.661 0.000) 4.662 6.957 ( -0.990 4.569 0.000) 4.675 6.962 ( 0.917 3.451 0.000) 3.570 6.996 ( -1.085 2.772 0.000) 2.977 7.078 ( 3.783 5.005 0.000) 6.274 7.125 ( 4.329 3.239 0.000) 5.407 7.260 ( -3.416 5.510 0.000) 6.483 7.263 ( -2.035 4.821 0.000) 5.233 7.369 ( 0.096 0.189 0.000) 0.212 7.407 ( -1.887 -1.269 0.000) 2.274 7.473 ( -0.544 -4.444 0.000) 4.477 7.475 ( -0.462 -3.683 0.000) 3.712 7.724 ( 1.432 1.193 0.000) 1.864 7.757 ( 2.304 0.221 0.000) 2.314 7.778 ( -0.820 0.823 0.000) 1.162 7.854 ( -1.982 -2.459 0.000) 3.159 8.201 ( 1.299 2.881 0.000) 3.160 8.274 ( 3.181 -1.401 0.000) 3.476 8.291 ( -2.214 3.790 0.000) 4.389 8.413 ( -2.643 -3.152 0.000) 4.113 8.706 ( 0.471 -0.062 0.000) 0.475 8.718 ( 0.004 -0.847 0.000) 0.847 8.770 ( 0.357 -3.228 0.000) 3.248 8.786 ( -0.283 -4.193 0.000) 4.203 ======================= Grid point 27 (18/63) ======================= q-point: (-0.50 0.42 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.888 ( -1.970 5.537 0.000) 5.877 1.888 ( 1.970 5.537 0.000) 5.877 1.984 ( -1.555 0.035 0.000) 1.555 1.984 ( 1.555 0.035 0.000) 1.555 2.162 ( -2.550 8.652 0.000) 9.020 2.162 ( 2.550 8.652 0.000) 9.020 2.202 ( -0.042 7.133 0.000) 7.133 2.202 ( 0.042 7.133 0.000) 7.133 2.333 ( -3.097 9.798 0.000) 10.276 2.333 ( 3.097 9.798 0.000) 10.276 2.466 ( -1.601 5.873 0.000) 6.088 2.466 ( 1.601 5.873 0.000) 6.088 2.562 ( -0.698 -0.224 0.000) 0.734 2.562 ( 0.698 -0.224 0.000) 0.734 2.652 ( -4.930 -0.997 0.000) 5.030 2.652 ( 4.930 -0.997 0.000) 5.030 2.808 ( -2.388 -0.796 0.000) 2.517 2.808 ( 2.388 -0.796 0.000) 2.517 2.960 ( -1.987 -1.674 0.000) 2.598 2.960 ( 1.987 -1.674 0.000) 2.598 2.992 ( -2.535 2.504 0.000) 3.563 2.992 ( 2.535 2.504 0.000) 3.563 3.107 ( -3.242 0.188 0.000) 3.247 3.107 ( 3.242 0.188 0.000) 3.247 3.187 ( -1.746 1.763 0.000) 2.481 3.187 ( 1.746 1.763 0.000) 2.481 3.274 ( -1.777 0.736 0.000) 1.924 3.274 ( 1.777 0.736 0.000) 1.924 3.353 ( -2.618 1.717 0.000) 3.131 3.353 ( 2.618 1.717 0.000) 3.131 3.449 ( -2.026 -1.950 0.000) 2.812 3.449 ( 2.026 -1.950 0.000) 2.812 3.614 ( -1.010 2.831 0.000) 3.006 3.614 ( 1.010 2.831 0.000) 3.006 3.655 ( -1.204 0.271 0.000) 1.234 3.655 ( 1.204 0.271 0.000) 1.234 3.828 ( -2.901 -2.538 0.000) 3.855 3.828 ( 2.901 -2.538 0.000) 3.855 3.902 ( -3.573 -3.742 0.000) 5.174 3.902 ( 3.573 -3.742 0.000) 5.174 4.298 ( -3.540 9.579 0.000) 10.212 4.298 ( 3.540 9.579 0.000) 10.212 4.408 ( -1.041 4.511 0.000) 4.630 4.408 ( 1.041 4.511 0.000) 4.630 4.633 ( -6.321 6.194 0.000) 8.850 4.633 ( 6.321 6.194 0.000) 8.850 4.658 ( -6.926 4.647 0.000) 8.340 4.658 ( 6.926 4.647 0.000) 8.340 5.306 ( -0.732 1.410 0.000) 1.589 5.306 ( 0.732 1.410 0.000) 1.589 5.311 ( -2.676 0.598 0.000) 2.742 5.311 ( 2.676 0.598 0.000) 2.742 5.559 ( -0.033 -0.730 0.000) 0.730 5.559 ( 0.033 -0.730 0.000) 0.730 5.667 ( -1.984 -5.390 0.000) 5.743 5.667 ( 1.984 -5.390 0.000) 5.743 6.184 ( -0.904 -2.175 0.000) 2.355 6.184 ( 0.904 -2.175 0.000) 2.355 6.240 ( -1.373 -4.109 0.000) 4.332 6.240 ( 1.373 -4.109 0.000) 4.332 6.943 ( -0.455 4.795 0.000) 4.816 6.943 ( 0.455 4.795 0.000) 4.816 6.978 ( -0.773 2.975 0.000) 3.074 6.978 ( 0.773 2.975 0.000) 3.074 7.168 ( -5.111 5.226 0.000) 7.309 7.168 ( 5.111 5.226 0.000) 7.309 7.209 ( -3.872 3.724 0.000) 5.372 7.209 ( 3.872 3.724 0.000) 5.372 7.377 ( -0.930 -0.668 0.000) 1.145 7.377 ( 0.930 -0.668 0.000) 1.145 7.468 ( -0.117 -3.952 0.000) 3.954 7.468 ( 0.117 -3.952 0.000) 3.954 7.755 ( -1.513 1.177 0.000) 1.917 7.755 ( 1.513 1.177 0.000) 1.917 7.807 ( -2.648 -0.926 0.000) 2.806 7.807 ( 2.648 -0.926 0.000) 2.806 8.241 ( -2.595 3.554 0.000) 4.401 8.241 ( 2.595 3.554 0.000) 4.401 8.346 ( -3.869 -2.524 0.000) 4.620 8.346 ( 3.869 -2.524 0.000) 4.620 8.715 ( -0.387 -0.489 0.000) 0.623 8.715 ( 0.387 -0.489 0.000) 0.623 8.778 ( -0.447 -3.681 0.000) 3.708 8.778 ( 0.447 -3.681 0.000) 3.708 ======================= Grid point 30 (19/63) ======================= q-point: ( 0.00 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 36 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.994 ( 0.000 -1.835 0.000) 1.835 1.994 ( 0.000 1.835 0.000) 1.835 2.148 ( 0.000 -3.607 0.000) 3.607 2.148 ( 0.000 3.607 0.000) 3.607 2.166 ( 0.000 -1.607 0.000) 1.607 2.166 ( 0.000 1.607 0.000) 1.607 2.226 ( 0.000 -1.573 0.000) 1.573 2.226 ( 0.000 1.573 0.000) 1.573 2.301 ( 0.000 -1.604 0.000) 1.604 2.301 ( 0.000 1.604 0.000) 1.604 2.492 ( 0.000 -5.321 0.000) 5.321 2.492 ( 0.000 5.321 0.000) 5.321 2.517 ( 0.000 -2.110 0.000) 2.110 2.517 ( 0.000 2.110 0.000) 2.110 2.696 ( 0.000 -10.333 0.000) 10.333 2.696 ( 0.000 10.333 0.000) 10.333 2.768 ( 0.000 -0.078 0.000) 0.078 2.768 ( 0.000 0.078 0.000) 0.078 2.868 ( 0.000 -5.180 0.000) 5.180 2.868 ( 0.000 5.180 0.000) 5.180 3.050 ( 0.000 -0.696 0.000) 0.696 3.050 ( 0.000 0.696 0.000) 0.696 3.206 ( 0.000 -5.368 0.000) 5.368 3.206 ( 0.000 5.368 0.000) 5.368 3.210 ( 0.000 -5.769 0.000) 5.769 3.210 ( 0.000 5.769 0.000) 5.769 3.269 ( 0.000 -0.491 0.000) 0.491 3.269 ( 0.000 0.491 0.000) 0.491 3.387 ( 0.000 -5.034 0.000) 5.034 3.387 ( 0.000 5.034 0.000) 5.034 3.487 ( 0.000 -2.976 0.000) 2.976 3.487 ( 0.000 2.976 0.000) 2.976 3.596 ( 0.000 -0.515 0.000) 0.515 3.596 ( 0.000 0.515 0.000) 0.515 3.704 ( 0.000 -3.575 0.000) 3.575 3.704 ( 0.000 3.575 0.000) 3.575 3.879 ( 0.000 -3.317 0.000) 3.317 3.879 ( 0.000 3.317 0.000) 3.317 3.983 ( 0.000 -0.062 0.000) 0.062 3.983 ( 0.000 0.062 0.000) 0.062 4.176 ( 0.000 -4.957 0.000) 4.957 4.176 ( 0.000 4.957 0.000) 4.957 4.416 ( 0.000 -0.203 0.000) 0.203 4.416 ( 0.000 0.203 0.000) 0.203 4.588 ( 0.000 -1.008 0.000) 1.008 4.588 ( 0.000 1.008 0.000) 1.008 4.830 ( 0.000 -0.762 0.000) 0.762 4.830 ( 0.000 0.762 0.000) 0.762 5.258 ( 0.000 -1.927 0.000) 1.927 5.258 ( 0.000 1.927 0.000) 1.927 5.399 ( 0.000 -0.938 0.000) 0.938 5.399 ( 0.000 0.938 0.000) 0.938 5.561 ( 0.000 -0.397 0.000) 0.397 5.561 ( 0.000 0.397 0.000) 0.397 5.608 ( 0.000 -4.146 0.000) 4.146 5.608 ( 0.000 4.146 0.000) 4.146 6.157 ( 0.000 -1.324 0.000) 1.324 6.157 ( 0.000 1.324 0.000) 1.324 6.194 ( 0.000 -2.021 0.000) 2.021 6.194 ( 0.000 2.021 0.000) 2.021 6.986 ( 0.000 -0.020 0.000) 0.020 6.986 ( 0.000 0.020 0.000) 0.020 7.028 ( 0.000 -0.923 0.000) 0.923 7.028 ( 0.000 0.923 0.000) 0.923 7.096 ( 0.000 -0.705 0.000) 0.705 7.096 ( 0.000 0.705 0.000) 0.705 7.378 ( 0.000 -4.500 0.000) 4.500 7.378 ( 0.000 4.500 0.000) 4.500 7.391 ( 0.000 -2.217 0.000) 2.217 7.391 ( 0.000 2.217 0.000) 2.217 7.406 ( 0.000 -3.371 0.000) 3.371 7.406 ( 0.000 3.371 0.000) 3.371 7.729 ( 0.000 -0.796 0.000) 0.796 7.729 ( 0.000 0.796 0.000) 0.796 7.819 ( 0.000 -2.446 0.000) 2.446 7.819 ( 0.000 2.446 0.000) 2.446 8.223 ( 0.000 -1.164 0.000) 1.164 8.223 ( 0.000 1.164 0.000) 1.164 8.378 ( 0.000 -3.032 0.000) 3.032 8.378 ( 0.000 3.032 0.000) 3.032 8.722 ( 0.000 -1.354 0.000) 1.354 8.722 ( 0.000 1.354 0.000) 1.354 8.723 ( 0.000 -2.272 0.000) 2.272 8.723 ( 0.000 2.272 0.000) 2.272 ======================= Grid point 32 (20/63) ======================= q-point: ( 0.25 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.961 ( -1.990 -2.228 0.000) 2.987 1.961 ( -1.990 2.228 0.000) 2.987 2.036 ( -5.559 -1.786 0.000) 5.839 2.036 ( -5.559 1.786 0.000) 5.839 2.224 ( 1.940 -2.822 0.000) 3.424 2.224 ( 1.940 2.822 0.000) 3.424 2.261 ( 3.759 -1.479 0.000) 4.039 2.261 ( 3.759 1.479 0.000) 4.039 2.430 ( 7.623 -6.511 0.000) 10.025 2.430 ( 7.623 6.511 0.000) 10.025 2.474 ( -1.384 -3.760 0.000) 4.006 2.474 ( -1.384 3.760 0.000) 4.006 2.520 ( 0.977 -2.338 0.000) 2.534 2.520 ( 0.977 2.338 0.000) 2.534 2.664 ( -2.736 -9.358 0.000) 9.749 2.664 ( -2.736 9.358 0.000) 9.749 2.780 ( 1.941 -3.983 0.000) 4.430 2.780 ( 1.941 3.983 0.000) 4.430 2.886 ( 0.887 -5.163 0.000) 5.238 2.886 ( 0.887 5.163 0.000) 5.238 3.046 ( -0.211 -2.993 0.000) 3.001 3.046 ( -0.211 2.993 0.000) 3.001 3.174 ( -4.548 -3.860 0.000) 5.965 3.174 ( -4.548 3.860 0.000) 5.965 3.219 ( 1.191 -4.847 0.000) 4.991 3.219 ( 1.191 4.847 0.000) 4.991 3.256 ( -0.261 -3.624 0.000) 3.633 3.256 ( -0.261 3.624 0.000) 3.633 3.394 ( 0.073 -5.483 0.000) 5.483 3.394 ( 0.073 5.483 0.000) 5.483 3.460 ( -2.521 -2.094 0.000) 3.277 3.460 ( -2.521 2.094 0.000) 3.277 3.615 ( 1.470 -1.735 0.000) 2.274 3.615 ( 1.470 1.735 0.000) 2.274 3.686 ( -1.676 -3.222 0.000) 3.632 3.686 ( -1.676 3.222 0.000) 3.632 3.845 ( -5.612 -1.768 0.000) 5.884 3.845 ( -5.612 1.768 0.000) 5.884 3.867 ( -1.424 -3.294 0.000) 3.589 3.867 ( -1.424 3.294 0.000) 3.589 4.339 ( 8.577 -5.074 0.000) 9.966 4.339 ( 8.577 5.074 0.000) 9.966 4.421 ( 0.475 -0.758 0.000) 0.894 4.421 ( 0.475 0.758 0.000) 0.894 4.608 ( 2.682 -2.180 0.000) 3.456 4.608 ( 2.682 2.180 0.000) 3.456 4.797 ( -3.388 -0.916 0.000) 3.509 4.797 ( -3.388 0.916 0.000) 3.509 5.275 ( 1.676 -1.335 0.000) 2.142 5.275 ( 1.676 1.335 0.000) 2.142 5.375 ( -2.301 -0.810 0.000) 2.440 5.375 ( -2.301 0.810 0.000) 2.440 5.567 ( 0.601 -1.654 0.000) 1.760 5.567 ( 0.601 1.654 0.000) 1.760 5.600 ( -0.720 -3.893 0.000) 3.960 5.600 ( -0.720 3.893 0.000) 3.960 6.165 ( 0.746 -1.451 0.000) 1.632 6.165 ( 0.746 1.451 0.000) 1.632 6.191 ( -0.308 -1.927 0.000) 1.951 6.191 ( -0.308 1.927 0.000) 1.951 6.990 ( 0.378 -0.575 0.000) 0.688 6.990 ( 0.378 0.575 0.000) 0.688 7.012 ( -0.929 -1.042 0.000) 1.396 7.012 ( -0.929 1.042 0.000) 1.396 7.144 ( 4.124 -1.466 0.000) 4.377 7.144 ( 4.124 1.466 0.000) 4.377 7.336 ( -4.198 -0.348 0.000) 4.212 7.336 ( -4.198 0.348 0.000) 4.212 7.388 ( 0.087 -2.230 0.000) 2.231 7.388 ( 0.087 2.230 0.000) 2.231 7.401 ( -0.386 -3.219 0.000) 3.242 7.401 ( -0.386 3.219 0.000) 3.242 7.749 ( 1.719 -1.055 0.000) 2.017 7.749 ( 1.719 1.055 0.000) 2.017 7.809 ( -0.954 -2.103 0.000) 2.310 7.809 ( -0.954 2.104 0.000) 2.310 8.244 ( 2.111 -1.739 0.000) 2.735 8.244 ( 2.111 1.739 0.000) 2.735 8.354 ( -2.321 -2.947 0.000) 3.751 8.354 ( -2.321 2.947 0.000) 3.751 8.724 ( 0.151 -1.400 0.000) 1.408 8.724 ( 0.151 1.400 0.000) 1.408 8.724 ( 0.116 -2.066 0.000) 2.069 8.724 ( 0.116 2.066 0.000) 2.069 ======================= Grid point 34 (21/63) ======================= q-point: (-0.50 -0.50 0.00) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( -2.048 -2.325 0.000) 3.098 1.958 ( 2.048 -2.325 0.000) 3.098 1.958 ( -2.048 2.325 0.000) 3.098 1.958 ( 2.048 2.325 0.000) 3.098 2.276 ( -2.117 -1.683 0.000) 2.705 2.276 ( 2.117 -1.683 0.000) 2.705 2.276 ( -2.117 1.683 0.000) 2.705 2.276 ( 2.117 1.683 0.000) 2.705 2.468 ( -0.842 -5.877 0.000) 5.938 2.468 ( 0.842 -5.877 0.000) 5.938 2.468 ( -0.842 5.877 0.000) 5.938 2.468 ( 0.842 5.877 0.000) 5.938 2.599 ( -4.251 -6.841 0.000) 8.054 2.599 ( 4.251 -6.841 0.000) 8.054 2.599 ( -4.251 6.841 0.000) 8.054 2.599 ( 4.251 6.841 0.000) 8.054 2.859 ( -4.402 -6.555 0.000) 7.895 2.859 ( 4.402 -6.555 0.000) 7.895 2.859 ( -4.402 6.555 0.000) 7.895 2.859 ( 4.402 6.555 0.000) 7.896 3.069 ( -3.769 -4.151 0.000) 5.607 3.069 ( 3.769 -4.151 0.000) 5.607 3.069 ( -3.769 4.151 0.000) 5.607 3.069 ( 3.769 4.151 0.000) 5.607 3.246 ( -1.223 -3.464 0.000) 3.673 3.246 ( 1.223 -3.464 0.000) 3.673 3.246 ( -1.223 3.464 0.000) 3.673 3.246 ( 1.223 3.464 0.000) 3.673 3.408 ( -2.074 -2.739 0.000) 3.435 3.408 ( 2.074 -2.739 0.000) 3.435 3.408 ( -2.074 2.739 0.000) 3.435 3.408 ( 2.074 2.739 0.000) 3.435 3.647 ( -1.998 -1.551 0.000) 2.530 3.647 ( 1.998 -1.551 0.000) 2.530 3.647 ( -1.998 1.551 0.000) 2.530 3.647 ( 1.998 1.551 0.000) 2.530 3.827 ( -2.021 -3.084 0.000) 3.687 3.827 ( 2.021 -3.084 0.000) 3.687 3.827 ( -2.021 3.084 0.000) 3.687 3.827 ( 2.021 3.084 0.000) 3.687 4.423 ( -0.924 -2.954 0.000) 3.095 4.423 ( 0.924 -2.954 0.000) 3.095 4.423 ( -0.924 2.954 0.000) 3.095 4.423 ( 0.924 2.954 0.000) 3.095 4.703 ( -5.937 -0.650 0.000) 5.972 4.703 ( -5.937 0.650 0.000) 5.972 4.703 ( 5.937 -0.650 0.000) 5.972 4.703 ( 5.937 0.650 0.000) 5.972 5.321 ( -2.887 -0.061 0.000) 2.888 5.321 ( -2.887 0.061 0.000) 2.888 5.321 ( 2.887 -0.061 0.000) 2.888 5.321 ( 2.887 0.061 0.000) 2.888 5.583 ( -0.968 -3.057 0.000) 3.207 5.583 ( 0.968 -3.057 0.000) 3.207 5.583 ( -0.968 3.057 0.000) 3.207 5.583 ( 0.968 3.057 0.000) 3.207 6.181 ( -0.741 -1.704 0.000) 1.858 6.181 ( 0.741 -1.704 0.000) 1.858 6.181 ( -0.741 1.704 0.000) 1.858 6.181 ( 0.741 1.704 0.000) 1.858 6.999 ( -0.531 -0.905 0.000) 1.050 6.999 ( 0.531 -0.905 0.000) 1.050 6.999 ( -0.531 0.905 0.000) 1.050 6.999 ( 0.531 0.905 0.000) 1.050 7.239 ( -5.299 -1.450 0.000) 5.494 7.239 ( -5.299 1.450 0.000) 5.494 7.239 ( 5.299 -1.450 0.000) 5.494 7.239 ( 5.299 1.450 0.000) 5.494 7.393 ( -0.401 -2.937 0.000) 2.964 7.393 ( 0.401 -2.937 0.000) 2.964 7.393 ( -0.401 2.937 0.000) 2.964 7.393 ( 0.401 2.937 0.000) 2.964 7.784 ( -1.635 -1.499 0.000) 2.219 7.784 ( 1.635 -1.499 0.000) 2.219 7.784 ( -1.635 1.499 0.000) 2.219 7.784 ( 1.635 1.499 0.000) 2.219 8.298 ( -3.102 -2.544 0.000) 4.012 8.298 ( 3.102 -2.544 0.000) 4.012 8.298 ( -3.102 2.544 0.000) 4.012 8.298 ( 3.102 2.544 0.000) 4.012 8.726 ( -0.003 -1.654 0.000) 1.654 8.726 ( 0.003 -1.654 0.000) 1.654 8.726 ( -0.003 1.654 0.000) 1.654 8.726 ( 0.003 1.654 0.000) 1.654 ======================= Grid point 65 (22/63) ======================= q-point: ( 0.00 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.445 ( 0.000 0.000 23.520) 23.520 0.514 ( 0.000 0.000 27.455) 27.455 0.731 ( 0.000 0.000 38.962) 38.962 1.157 ( 0.000 0.000 -12.837) 12.837 1.402 ( 0.000 0.000 -17.921) 17.921 1.467 ( 0.000 0.000 3.716) 3.716 1.503 ( 0.000 0.000 1.957) 1.957 1.653 ( 0.000 0.000 -3.529) 3.529 1.671 ( 0.000 0.000 0.707) 0.707 1.689 ( 0.000 0.000 -5.064) 5.064 1.861 ( 0.000 0.000 5.083) 5.083 1.938 ( 0.000 0.000 -11.533) 11.533 2.048 ( 0.000 0.000 -20.489) 20.489 2.235 ( 0.000 0.000 9.993) 9.993 2.346 ( 0.000 0.000 -4.618) 4.618 2.444 ( 0.000 0.000 2.469) 2.469 2.491 ( 0.000 0.000 -0.982) 0.982 2.521 ( 0.000 0.000 1.979) 1.979 2.583 ( 0.000 0.000 5.851) 5.851 2.674 ( 0.000 0.000 -6.295) 6.295 2.784 ( 0.000 0.000 2.600) 2.600 2.788 ( 0.000 0.000 0.695) 0.695 2.857 ( 0.000 0.000 -2.470) 2.470 2.879 ( 0.000 0.000 -3.078) 3.078 3.000 ( 0.000 0.000 0.461) 0.461 3.015 ( 0.000 0.000 4.251) 4.251 3.019 ( 0.000 0.000 11.012) 11.012 3.099 ( 0.000 0.000 -0.084) 0.084 3.144 ( 0.000 0.000 2.986) 2.986 3.151 ( 0.000 0.000 13.207) 13.207 3.243 ( 0.000 0.000 -0.471) 0.471 3.339 ( 0.000 0.000 0.227) 0.227 3.358 ( 0.000 0.000 -0.693) 0.693 3.386 ( 0.000 0.000 0.691) 0.691 3.398 ( 0.000 0.000 -3.551) 3.551 3.424 ( 0.000 0.000 -1.027) 1.027 3.484 ( 0.000 0.000 0.642) 0.642 3.544 ( 0.000 0.000 1.054) 1.054 3.605 ( 0.000 0.000 -7.694) 7.694 3.621 ( 0.000 0.000 0.291) 0.291 3.694 ( 0.000 0.000 -5.147) 5.147 4.004 ( 0.000 0.000 3.509) 3.509 4.132 ( 0.000 0.000 -11.464) 11.464 4.256 ( 0.000 0.000 8.208) 8.208 4.310 ( 0.000 0.000 -7.697) 7.697 4.470 ( 0.000 0.000 -3.943) 3.943 4.548 ( 0.000 0.000 4.375) 4.375 4.616 ( 0.000 0.000 2.096) 2.096 5.395 ( 0.000 0.000 -0.106) 0.106 5.401 ( 0.000 0.000 -0.451) 0.451 5.446 ( 0.000 0.000 1.063) 1.063 5.459 ( 0.000 0.000 0.282) 0.282 6.060 ( 0.000 0.000 0.286) 0.286 6.066 ( 0.000 0.000 0.146) 0.146 6.084 ( 0.000 0.000 -0.154) 0.154 6.090 ( 0.000 0.000 -0.519) 0.519 6.184 ( 0.000 0.000 1.240) 1.240 6.259 ( 0.000 0.000 0.444) 0.444 6.292 ( 0.000 0.000 0.743) 0.743 6.309 ( 0.000 0.000 -0.131) 0.131 6.311 ( 0.000 0.000 3.672) 3.672 6.348 ( 0.000 0.000 0.582) 0.582 6.384 ( 0.000 0.000 -0.874) 0.874 6.433 ( 0.000 0.000 -4.306) 4.306 6.545 ( 0.000 0.000 2.549) 2.549 6.640 ( 0.000 0.000 -1.051) 1.051 6.953 ( 0.000 0.000 -0.138) 0.138 6.992 ( 0.000 0.000 -1.697) 1.697 7.192 ( 0.000 0.000 0.194) 0.194 7.213 ( 0.000 0.000 -0.997) 0.997 7.258 ( 0.000 0.000 0.991) 0.991 7.280 ( 0.000 0.000 -0.243) 0.243 7.538 ( 0.000 0.000 5.017) 5.017 7.751 ( 0.000 0.000 -4.931) 4.931 7.825 ( 0.000 0.000 2.207) 2.207 7.964 ( 0.000 0.000 2.460) 2.460 7.979 ( 0.000 0.000 -3.611) 3.611 8.040 ( 0.000 0.000 0.348) 0.348 8.361 ( 0.000 0.000 -0.012) 0.012 8.490 ( 0.000 0.000 -3.999) 3.999 9.152 ( 0.000 0.000 2.741) 2.741 9.162 ( 0.000 0.000 1.710) 1.710 9.320 ( 0.000 0.000 -0.505) 0.505 9.335 ( 0.000 0.000 -0.849) 0.849 ======================= Grid point 66 (23/63) ======================= q-point: ( 0.25 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.527 ( 13.717 0.000 11.727) 18.047 0.701 ( 16.116 0.000 18.994) 24.910 0.979 ( 5.663 0.000 17.793) 18.673 1.094 ( 8.087 0.000 -3.911) 8.983 1.342 ( -11.473 0.000 2.865) 11.825 1.439 ( -11.262 0.000 1.655) 11.383 1.466 ( 2.997 0.000 -14.327) 14.637 1.492 ( -9.481 0.000 -3.100) 9.975 1.639 ( -2.445 0.000 -6.627) 7.064 1.808 ( 14.654 0.000 3.350) 15.032 1.895 ( 5.001 0.000 -2.148) 5.443 2.049 ( 1.046 0.000 -18.456) 18.486 2.102 ( 4.332 0.000 -0.714) 4.391 2.254 ( 2.074 0.000 9.006) 9.242 2.375 ( -1.911 0.000 -7.623) 7.859 2.398 ( -3.966 0.000 3.802) 5.494 2.434 ( -3.035 0.000 9.926) 10.380 2.534 ( 3.831 0.000 -1.860) 4.259 2.597 ( 0.958 0.000 0.614) 1.138 2.663 ( -1.503 0.000 -5.483) 5.685 2.734 ( -5.434 0.000 5.834) 7.973 2.808 ( -4.035 0.000 2.391) 4.690 2.810 ( 1.978 0.000 0.706) 2.100 2.859 ( 0.041 0.000 -1.273) 1.274 2.877 ( -7.714 0.000 9.118) 11.944 2.970 ( -4.072 0.000 3.270) 5.222 3.017 ( 0.431 0.000 2.865) 2.897 3.079 ( -1.865 0.000 -0.036) 1.865 3.096 ( 0.634 0.000 -4.336) 4.382 3.214 ( 2.106 0.000 4.286) 4.776 3.277 ( 1.644 0.000 -4.513) 4.803 3.344 ( 0.551 0.000 0.251) 0.605 3.364 ( 0.186 0.000 -0.634) 0.660 3.387 ( 0.319 0.000 0.552) 0.638 3.402 ( -5.879 0.000 -5.891) 8.322 3.418 ( -0.586 0.000 -0.870) 1.049 3.460 ( 1.030 0.000 -5.594) 5.688 3.532 ( -0.757 0.000 0.899) 1.175 3.603 ( -0.679 0.000 -5.366) 5.409 3.630 ( 1.927 0.000 -3.760) 4.225 3.686 ( 1.083 0.000 3.100) 3.284 3.910 ( -11.062 0.000 1.854) 11.216 4.131 ( 6.076 0.000 8.583) 10.516 4.285 ( 4.057 0.000 -2.457) 4.743 4.430 ( -0.305 0.000 -1.485) 1.515 4.454 ( 0.852 0.000 -2.770) 2.898 4.539 ( 1.313 0.000 3.846) 4.064 4.649 ( 2.548 0.000 0.786) 2.666 5.336 ( -1.684 0.000 3.118) 3.544 5.392 ( -0.836 0.000 -1.053) 1.345 5.442 ( 0.105 0.000 1.408) 1.412 5.465 ( -0.075 0.000 0.006) 0.075 6.037 ( -6.264 0.000 5.619) 8.415 6.061 ( 0.095 0.000 0.273) 0.289 6.065 ( -0.059 0.000 0.176) 0.185 6.085 ( 0.060 0.000 -0.220) 0.228 6.089 ( -0.089 0.000 -0.475) 0.483 6.105 ( -6.414 0.000 0.033) 6.414 6.276 ( -1.757 0.000 3.176) 3.629 6.294 ( 0.154 0.000 0.705) 0.722 6.296 ( -1.907 0.000 2.732) 3.331 6.305 ( -0.359 0.000 0.193) 0.408 6.355 ( 0.625 0.000 0.176) 0.649 6.380 ( -0.429 0.000 -0.749) 0.863 6.702 ( 4.963 0.000 0.065) 4.963 6.781 ( 1.796 0.000 -3.356) 3.806 7.062 ( 6.153 0.000 -1.660) 6.373 7.147 ( 7.482 0.000 -9.330) 11.959 7.197 ( 0.463 0.000 0.113) 0.476 7.213 ( -0.102 0.000 -0.772) 0.778 7.258 ( 0.125 0.000 0.759) 0.769 7.275 ( -0.470 0.000 -0.155) 0.495 7.554 ( 1.818 0.000 5.033) 5.351 7.701 ( -4.107 0.000 1.928) 4.537 7.849 ( 2.357 0.000 0.943) 2.539 7.951 ( 0.495 0.000 -3.635) 3.669 8.001 ( 0.582 0.000 0.359) 0.684 8.134 ( 1.935 0.000 -11.582) 11.743 8.382 ( 3.788 0.000 -2.881) 4.759 8.493 ( -0.204 0.000 -5.531) 5.535 9.132 ( -1.029 0.000 5.180) 5.281 9.170 ( -2.106 0.000 5.111) 5.528 9.235 ( -2.074 0.000 3.522) 4.087 9.308 ( -1.920 0.000 -0.352) 1.952 ======================= Grid point 67 (24/63) ======================= q-point: (-0.50 0.00 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.859 ( -16.808 0.000 5.707) 17.750 0.859 ( 16.808 0.000 5.707) 17.750 1.044 ( -17.591 0.000 10.351) 20.411 1.044 ( 17.591 0.000 10.351) 20.411 1.201 ( -11.263 0.000 -7.665) 13.624 1.201 ( 11.263 0.000 -7.665) 13.624 1.558 ( -5.232 0.000 -11.906) 13.004 1.558 ( 5.232 0.000 -11.906) 13.004 1.726 ( -22.065 0.000 5.250) 22.681 1.726 ( 22.065 0.000 5.250) 22.681 2.002 ( -6.334 0.000 3.896) 7.436 2.002 ( 6.334 0.000 3.896) 7.436 2.248 ( -12.524 0.000 -2.192) 12.714 2.248 ( 12.524 0.000 -2.192) 12.714 2.316 ( -4.024 0.000 6.568) 7.703 2.316 ( 4.024 0.000 6.568) 7.703 2.517 ( -9.156 0.000 -1.592) 9.294 2.517 ( 9.156 0.000 -1.592) 9.294 2.612 ( -3.596 0.000 -3.720) 5.174 2.612 ( 3.596 0.000 -3.720) 5.174 2.710 ( -3.658 0.000 5.781) 6.841 2.710 ( 3.658 0.000 5.781) 6.841 2.847 ( -1.389 0.000 0.471) 1.467 2.847 ( 1.389 0.000 0.471) 1.467 2.879 ( -3.966 0.000 2.665) 4.779 2.879 ( 3.966 0.000 2.665) 4.779 3.039 ( -1.841 0.000 0.614) 1.940 3.039 ( 1.841 0.000 0.614) 1.940 3.152 ( -5.068 0.000 -8.891) 10.234 3.152 ( 5.068 0.000 -8.891) 10.234 3.312 ( -2.240 0.000 -5.964) 6.371 3.312 ( 2.240 0.000 -5.964) 6.371 3.357 ( -0.660 0.000 0.088) 0.665 3.357 ( 0.660 0.000 0.088) 0.665 3.402 ( -0.982 0.000 -0.386) 1.055 3.402 ( 0.982 0.000 -0.386) 1.055 3.510 ( -2.138 0.000 -0.273) 2.156 3.510 ( 2.138 0.000 -0.273) 2.156 3.638 ( -2.939 0.000 -2.255) 3.704 3.638 ( 2.939 0.000 -2.255) 3.704 3.729 ( -5.181 0.000 4.620) 6.942 3.729 ( 5.181 0.000 4.620) 6.942 4.270 ( -5.519 0.000 4.998) 7.446 4.270 ( 5.519 0.000 4.998) 7.446 4.416 ( -1.271 0.000 -0.609) 1.409 4.416 ( 1.271 0.000 -0.609) 1.409 4.639 ( -4.156 0.000 0.426) 4.178 4.639 ( 4.156 0.000 0.426) 4.178 5.356 ( -2.395 0.000 -0.381) 2.425 5.356 ( 2.395 0.000 -0.381) 2.425 5.456 ( -0.842 0.000 0.537) 0.999 5.456 ( 0.842 0.000 0.537) 0.999 6.016 ( -2.379 0.000 0.942) 2.559 6.016 ( 2.379 0.000 0.942) 2.559 6.064 ( -0.116 0.000 0.233) 0.260 6.064 ( 0.116 0.000 0.233) 0.260 6.087 ( -0.112 0.000 -0.358) 0.376 6.087 ( 0.112 0.000 -0.358) 0.376 6.263 ( -0.837 0.000 2.412) 2.553 6.263 ( 0.837 0.000 2.412) 2.553 6.298 ( -0.312 0.000 0.549) 0.631 6.298 ( 0.312 0.000 0.549) 0.631 6.369 ( -0.692 0.000 -0.384) 0.791 6.369 ( 0.692 0.000 -0.384) 0.791 6.775 ( -2.070 0.000 -0.433) 2.115 6.775 ( 2.070 0.000 -0.433) 2.115 7.167 ( -3.441 0.000 -3.264) 4.743 7.167 ( 3.441 0.000 -3.264) 4.743 7.207 ( -0.510 0.000 -0.215) 0.553 7.207 ( 0.510 0.000 -0.215) 0.553 7.265 ( -0.529 0.000 0.188) 0.562 7.265 ( 0.529 0.000 0.188) 0.562 7.615 ( -4.247 0.000 4.570) 6.239 7.615 ( 4.247 0.000 4.570) 6.239 7.909 ( -3.377 0.000 -0.560) 3.423 7.909 ( 3.377 0.000 -0.560) 3.423 8.076 ( -5.197 0.000 -5.471) 7.546 8.076 ( 5.197 0.000 -5.471) 7.546 8.464 ( -3.054 0.000 -7.587) 8.179 8.464 ( 3.055 0.000 -7.587) 8.179 9.125 ( -0.794 0.000 8.223) 8.261 9.125 ( 0.794 0.000 8.223) 8.261 9.262 ( -2.489 0.000 -0.474) 2.534 9.262 ( 2.489 0.000 -0.474) 2.534 ======================= Grid point 70 (25/63) ======================= q-point: ( 0.00 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.620 ( 0.000 17.509 13.706) 22.236 0.646 ( 0.000 17.916 13.990) 22.731 1.175 ( 0.000 20.206 8.844) 22.057 1.246 ( 0.000 20.638 5.340) 21.318 1.384 ( 0.000 -0.051 -18.257) 18.257 1.503 ( 0.000 3.141 3.557) 4.746 1.616 ( 0.000 9.829 3.020) 10.283 1.671 ( 0.000 1.751 3.196) 3.644 1.685 ( 0.000 2.237 -2.682) 3.492 1.811 ( 0.000 11.995 -4.548) 12.829 1.898 ( 0.000 2.464 7.598) 7.987 1.938 ( 0.000 0.869 -10.279) 10.315 2.084 ( 0.000 4.856 -6.809) 8.363 2.309 ( 0.000 -7.645 5.579) 9.464 2.345 ( 0.000 0.913 -11.291) 11.328 2.357 ( 0.000 7.119 0.596) 7.144 2.545 ( 0.000 7.632 3.186) 8.270 2.556 ( 0.000 2.757 -5.035) 5.741 2.632 ( 0.000 5.707 0.071) 5.707 2.733 ( 0.000 -3.060 0.403) 3.087 2.739 ( 0.000 2.881 0.401) 2.908 2.828 ( 0.000 4.308 0.761) 4.375 2.899 ( 0.000 1.554 6.248) 6.438 2.913 ( 0.000 4.379 -4.788) 6.489 2.994 ( 0.000 0.033 -0.539) 0.540 3.013 ( 0.000 0.592 7.282) 7.306 3.019 ( 0.000 1.414 2.058) 2.496 3.120 ( 0.000 2.264 5.274) 5.740 3.169 ( 0.000 2.786 0.621) 2.854 3.217 ( 0.000 5.566 4.163) 6.951 3.229 ( 0.000 -0.952 1.219) 1.546 3.347 ( 0.000 0.282 0.858) 0.903 3.379 ( 0.000 0.723 -1.223) 1.420 3.408 ( 0.000 2.936 -3.634) 4.672 3.471 ( 0.000 5.243 -2.183) 5.680 3.506 ( 0.000 2.995 -2.027) 3.616 3.542 ( 0.000 6.471 -0.310) 6.479 3.544 ( 0.000 0.862 2.530) 2.673 3.627 ( 0.000 5.926 -2.790) 6.550 3.637 ( 0.000 1.438 4.662) 4.879 3.773 ( 0.000 8.761 -4.977) 10.077 3.999 ( 0.000 -0.186 2.047) 2.055 4.093 ( 0.000 -2.735 -9.127) 9.528 4.212 ( 0.000 -3.566 -2.888) 4.589 4.229 ( 0.000 -2.339 7.072) 7.449 4.425 ( 0.000 -4.346 -4.010) 5.914 4.495 ( 0.000 -5.125 4.779) 7.007 4.574 ( 0.000 -3.931 1.997) 4.409 5.272 ( 0.000 -5.376 3.883) 6.632 5.371 ( 0.000 -2.307 -1.464) 2.732 5.429 ( 0.000 -1.599 0.723) 1.755 5.432 ( 0.000 -2.202 0.387) 2.236 5.942 ( 0.000 -6.368 2.743) 6.934 6.003 ( 0.000 -6.641 -2.056) 6.952 6.131 ( 0.000 -1.492 3.087) 3.429 6.164 ( 0.000 3.877 0.253) 3.885 6.179 ( 0.000 7.119 -0.357) 7.128 6.184 ( 0.000 4.559 -0.273) 4.568 6.304 ( 0.000 3.890 3.144) 5.001 6.337 ( 0.000 5.305 2.233) 5.756 6.397 ( 0.000 7.253 0.545) 7.273 6.405 ( 0.000 6.015 0.115) 6.016 6.423 ( 0.000 0.144 1.128) 1.137 6.556 ( 0.000 -3.445 -3.458) 4.881 6.619 ( 0.000 7.985 1.670) 8.157 6.734 ( 0.000 5.874 -4.192) 7.216 6.847 ( 0.000 -1.760 1.091) 2.071 6.875 ( 0.000 -7.557 -0.940) 7.615 7.342 ( 0.000 7.643 -0.055) 7.643 7.348 ( 0.000 5.768 -0.417) 5.783 7.388 ( 0.000 11.164 1.372) 11.248 7.485 ( 0.000 0.090 -0.291) 0.304 7.653 ( 0.000 9.074 -0.693) 9.100 7.755 ( 0.000 1.235 -3.104) 3.341 7.824 ( 0.000 -1.195 2.873) 3.112 7.953 ( 0.000 -2.506 -3.180) 4.048 8.026 ( 0.000 -0.949 -0.331) 1.005 8.091 ( 0.000 12.889 -16.947) 21.291 8.309 ( 0.000 -5.016 -0.771) 5.075 8.429 ( 0.000 -5.706 -3.946) 6.937 9.107 ( 0.000 -4.431 2.736) 5.208 9.122 ( 0.000 -6.859 4.197) 8.041 9.138 ( 0.000 -8.596 7.279) 11.264 9.263 ( 0.000 -5.310 -1.272) 5.460 ======================= Grid point 71 (26/63) ======================= q-point: ( 0.25 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.715 ( 7.924 15.848 9.475) 20.093 0.761 ( 11.292 10.688 12.778) 20.125 1.102 ( -1.714 6.507 -6.878) 9.622 1.299 ( -3.555 16.511 7.673) 18.551 1.449 ( 9.439 10.109 3.567) 14.283 1.473 ( -5.568 5.688 -0.190) 7.962 1.516 ( -9.071 4.844 -0.319) 10.288 1.577 ( -5.100 10.713 -8.001) 14.311 1.761 ( -1.277 10.132 -6.222) 11.958 1.829 ( 12.510 3.721 3.518) 13.518 1.910 ( 3.422 1.749 -3.207) 5.006 2.064 ( 4.379 -1.654 -0.910) 4.769 2.110 ( 1.943 5.906 -5.766) 8.480 2.251 ( -3.200 -2.178 1.054) 4.012 2.338 ( -0.042 -2.366 4.870) 5.414 2.393 ( -1.227 1.921 -0.925) 2.460 2.528 ( -0.248 8.168 4.020) 9.107 2.592 ( 1.999 5.270 -3.871) 6.838 2.640 ( 0.433 4.368 -2.003) 4.825 2.699 ( -1.714 -0.323 4.672) 4.987 2.745 ( -0.416 4.161 -1.866) 4.580 2.809 ( -3.212 3.044 0.696) 4.479 2.837 ( -4.901 1.992 7.821) 9.442 2.895 ( -0.312 2.764 2.293) 3.605 2.960 ( -3.000 4.409 1.013) 5.428 2.974 ( -1.561 3.577 0.035) 3.903 3.059 ( 1.933 3.227 1.826) 4.181 3.086 ( 1.152 0.964 -2.508) 2.924 3.157 ( -2.304 4.810 1.678) 5.591 3.193 ( -0.747 0.997 0.322) 1.287 3.253 ( 1.141 -1.503 -3.120) 3.646 3.349 ( 1.031 -0.592 -0.364) 1.244 3.387 ( -1.487 0.339 -3.832) 4.124 3.421 ( -1.774 0.346 -0.695) 1.937 3.437 ( -4.980 2.610 -4.716) 7.339 3.475 ( 2.550 7.340 1.729) 7.961 3.509 ( -2.369 5.608 -4.105) 7.343 3.578 ( 1.294 3.940 1.064) 4.281 3.620 ( 2.472 1.079 -2.250) 3.513 3.655 ( -1.665 4.092 -1.604) 4.700 3.712 ( -1.895 4.811 0.285) 5.178 3.914 ( -10.284 0.869 0.424) 10.329 4.099 ( 8.045 -1.665 8.803) 12.042 4.271 ( 3.662 -1.147 -0.958) 3.956 4.387 ( 3.755 -3.454 -0.086) 5.103 4.406 ( -0.437 -3.969 -3.233) 5.137 4.487 ( 1.803 -4.798 2.836) 5.858 4.597 ( 1.692 -4.519 0.790) 4.889 5.283 ( 1.484 -3.396 1.968) 4.196 5.363 ( -1.044 -2.506 -1.890) 3.308 5.422 ( -0.010 -1.732 1.218) 2.118 5.436 ( -0.024 -2.292 0.176) 2.299 5.936 ( 0.049 -5.160 1.815) 5.470 5.990 ( -1.352 -6.144 -1.801) 6.544 6.110 ( -1.496 -1.094 3.092) 3.605 6.138 ( -1.890 2.628 0.694) 3.310 6.176 ( 0.201 8.196 -0.626) 8.222 6.187 ( -0.234 7.358 -0.466) 7.376 6.297 ( -0.715 3.646 2.154) 4.294 6.313 ( -1.719 5.320 1.627) 5.823 6.395 ( 0.061 7.407 0.725) 7.442 6.409 ( -0.290 6.031 0.462) 6.055 6.427 ( 0.964 6.353 0.537) 6.448 6.493 ( -2.767 7.312 -1.346) 7.934 6.685 ( 3.632 -0.422 0.595) 3.704 6.755 ( 0.300 -1.514 -2.318) 2.784 6.894 ( 3.980 -6.206 -0.409) 7.384 6.916 ( 2.754 -8.338 -1.064) 8.846 7.341 ( -0.138 7.051 -0.120) 7.054 7.344 ( -0.285 5.923 -0.335) 5.940 7.404 ( 1.656 10.678 0.898) 10.843 7.488 ( -0.288 2.842 -2.105) 3.549 7.611 ( -2.480 8.484 2.907) 9.305 7.700 ( -4.027 0.661 2.991) 5.060 7.860 ( 2.531 0.666 1.482) 3.008 7.959 ( 1.902 -0.161 -5.351) 5.682 7.974 ( -2.148 -1.185 0.793) 2.578 8.136 ( -1.876 0.481 -11.720) 11.880 8.344 ( 4.297 -2.885 -5.774) 7.754 8.437 ( 0.169 -5.227 -5.657) 7.704 9.087 ( -1.323 -4.961 6.687) 8.430 9.095 ( -1.877 -6.605 7.044) 9.837 9.164 ( 2.217 -4.724 1.185) 5.351 9.250 ( -1.440 -5.229 -1.087) 5.531 ======================= Grid point 72 (27/63) ======================= q-point: (-0.50 0.08 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.878 ( -4.843 5.776 8.846) 11.622 0.878 ( 4.843 5.776 8.846) 11.622 1.180 ( -5.184 8.676 2.622) 10.441 1.180 ( 5.184 8.676 2.622) 10.441 1.324 ( -1.703 11.358 -4.007) 12.164 1.324 ( 1.703 11.358 -4.007) 12.164 1.616 ( -4.178 7.396 -10.933) 13.845 1.616 ( 4.178 7.396 -10.933) 13.845 1.833 ( -13.295 7.789 0.762) 15.427 1.833 ( 13.295 7.789 0.762) 15.427 2.012 ( -5.360 3.091 5.522) 8.293 2.012 ( 5.360 3.091 5.522) 8.293 2.245 ( -9.705 0.693 0.404) 9.738 2.245 ( 9.705 0.693 0.404) 9.738 2.304 ( -5.266 0.112 3.126) 6.125 2.304 ( 5.266 0.112 3.126) 6.125 2.558 ( -3.667 3.868 4.399) 6.911 2.558 ( 3.667 3.868 4.399) 6.911 2.679 ( -4.569 5.111 -0.708) 6.892 2.679 ( 4.569 5.111 -0.708) 6.892 2.731 ( -2.118 3.425 1.147) 4.187 2.731 ( 2.118 3.425 1.147) 4.187 2.853 ( -3.431 0.037 2.666) 4.345 2.853 ( 3.431 0.037 2.666) 4.345 2.954 ( -0.545 7.881 0.100) 7.901 2.954 ( 0.545 7.881 0.100) 7.901 3.099 ( -1.713 3.828 -1.738) 4.540 3.099 ( 1.713 3.828 -1.738) 4.540 3.145 ( -2.996 0.825 -5.282) 6.129 3.145 ( 2.996 0.825 -5.282) 6.129 3.286 ( -3.054 -1.434 -5.375) 6.346 3.286 ( 3.054 -1.434 -5.375) 6.346 3.391 ( -1.294 -0.703 -1.443) 2.062 3.391 ( 1.294 -0.703 -1.443) 2.062 3.430 ( -2.517 5.244 -2.080) 6.178 3.430 ( 2.517 5.244 -2.080) 6.178 3.571 ( -2.350 5.140 -0.069) 5.652 3.571 ( 2.350 5.140 -0.069) 5.652 3.643 ( -1.136 1.783 -1.171) 2.417 3.643 ( 1.136 1.783 -1.171) 2.417 3.744 ( -5.348 2.244 3.881) 6.978 3.744 ( 5.348 2.244 3.881) 6.978 4.252 ( -5.762 -1.391 5.755) 8.262 4.252 ( 5.762 -1.391 5.755) 8.262 4.386 ( -1.095 -2.873 -0.508) 3.116 4.386 ( 1.095 -2.873 -0.508) 3.116 4.586 ( -3.752 -4.742 -0.662) 6.084 4.586 ( 3.752 -4.742 -0.662) 6.084 5.326 ( -2.491 -2.429 -0.947) 3.606 5.326 ( 2.491 -2.429 -0.947) 3.606 5.430 ( -0.585 -2.186 0.596) 2.340 5.430 ( 0.585 -2.186 0.596) 2.340 5.955 ( -1.764 -4.884 0.114) 5.194 5.955 ( 1.764 -4.884 0.114) 5.194 6.105 ( -1.143 0.723 1.431) 1.969 6.105 ( 1.143 0.723 1.431) 1.969 6.181 ( -0.311 8.233 -0.463) 8.252 6.181 ( 0.311 8.233 -0.463) 8.252 6.290 ( -0.380 5.086 1.294) 5.262 6.290 ( 0.380 5.086 1.294) 5.262 6.401 ( -0.440 7.912 0.865) 7.971 6.401 ( 0.440 7.912 0.865) 7.971 6.453 ( -1.626 7.866 -0.523) 8.049 6.453 ( 1.626 7.866 -0.523) 8.049 6.740 ( -1.833 -2.678 -0.178) 3.250 6.740 ( 1.833 -2.678 -0.178) 3.250 6.943 ( -0.498 -9.254 -1.076) 9.330 6.943 ( 0.498 -9.254 -1.076) 9.330 7.340 ( -0.117 6.249 -0.200) 6.253 7.340 ( 0.117 6.249 -0.200) 6.253 7.451 ( -2.861 9.078 -1.326) 9.610 7.451 ( 2.861 9.078 -1.326) 9.610 7.623 ( -3.256 2.333 5.649) 6.925 7.623 ( 3.256 2.333 5.649) 6.925 7.914 ( -2.998 0.653 0.229) 3.077 7.914 ( 2.998 0.653 0.229) 3.077 8.048 ( -5.527 -2.480 -5.690) 8.312 8.048 ( 5.527 -2.480 -5.690) 8.312 8.417 ( -2.394 -4.022 -8.163) 9.410 8.417 ( 2.394 -4.022 -8.163) 9.410 9.074 ( -0.280 -4.800 7.533) 8.937 9.074 ( 0.280 -4.800 7.533) 8.937 9.211 ( -2.371 -4.771 -0.518) 5.353 9.211 ( 2.371 -4.771 -0.518) 5.353 ======================= Grid point 75 (28/63) ======================= q-point: ( 0.00 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.049 ( 0.000 24.012 1.176) 24.040 1.055 ( 0.000 22.904 5.002) 23.443 1.378 ( 0.000 11.435 -8.208) 14.076 1.445 ( 0.000 6.898 -13.888) 15.507 1.601 ( 0.000 6.511 3.539) 7.411 1.726 ( 0.000 6.769 4.093) 7.910 1.743 ( 0.000 4.398 -0.903) 4.490 1.865 ( 0.000 11.278 5.138) 12.393 1.896 ( 0.000 25.882 9.021) 27.409 1.918 ( 0.000 1.045 5.725) 5.820 1.992 ( 0.000 11.454 -0.600) 11.470 2.093 ( 0.000 15.111 -4.332) 15.720 2.196 ( 0.000 4.751 11.595) 12.531 2.221 ( 0.000 -0.625 -1.446) 1.576 2.414 ( 0.000 5.553 -10.697) 12.053 2.419 ( 0.000 2.177 -7.321) 7.637 2.644 ( 0.000 -0.553 0.939) 1.090 2.695 ( 0.000 4.082 6.281) 7.491 2.746 ( 0.000 10.361 -5.741) 11.845 2.757 ( 0.000 1.885 1.537) 2.433 2.778 ( 0.000 6.586 -1.629) 6.785 2.898 ( 0.000 -0.639 7.240) 7.268 2.943 ( 0.000 5.647 -2.377) 6.127 3.016 ( 0.000 2.267 3.920) 4.528 3.033 ( 0.000 7.056 -4.417) 8.325 3.052 ( 0.000 3.244 6.043) 6.858 3.112 ( 0.000 8.754 -3.994) 9.622 3.188 ( 0.000 3.791 0.369) 3.809 3.217 ( 0.000 0.478 1.363) 1.444 3.233 ( 0.000 2.688 0.243) 2.699 3.308 ( 0.000 2.420 -0.155) 2.425 3.365 ( 0.000 2.568 2.948) 3.910 3.387 ( 0.000 0.601 -5.720) 5.752 3.426 ( 0.000 -0.176 -4.486) 4.490 3.496 ( 0.000 -0.930 -4.020) 4.126 3.579 ( 0.000 4.119 -4.142) 5.841 3.645 ( 0.000 10.060 6.333) 11.888 3.709 ( 0.000 6.748 5.798) 8.897 3.712 ( 0.000 9.914 -0.902) 9.955 3.835 ( 0.000 11.931 2.844) 12.265 3.976 ( 0.000 9.096 1.608) 9.237 4.021 ( 0.000 3.782 -3.171) 4.935 4.065 ( 0.000 -0.284 -6.663) 6.669 4.169 ( 0.000 -2.292 -2.206) 3.181 4.188 ( 0.000 -1.319 3.698) 3.926 4.331 ( 0.000 -4.028 -4.563) 6.087 4.372 ( 0.000 -6.388 6.470) 9.092 4.496 ( 0.000 -2.780 0.655) 2.856 5.208 ( 0.000 -1.826 2.138) 2.812 5.324 ( 0.000 -2.073 -2.992) 3.640 5.388 ( 0.000 -2.563 0.551) 2.621 5.390 ( 0.000 -2.055 0.650) 2.155 5.833 ( 0.000 -5.437 0.466) 5.456 5.861 ( 0.000 -7.438 -2.195) 7.755 6.028 ( 0.000 -7.548 5.178) 9.154 6.118 ( 0.000 -5.324 0.301) 5.333 6.357 ( 0.000 9.138 -1.325) 9.234 6.377 ( 0.000 10.735 -1.731) 10.873 6.388 ( 0.000 -2.417 0.916) 2.584 6.436 ( 0.000 -1.298 -0.468) 1.380 6.481 ( 0.000 6.013 2.334) 6.450 6.500 ( 0.000 8.094 1.858) 8.304 6.554 ( 0.000 8.314 0.126) 8.315 6.573 ( 0.000 10.666 -0.663) 10.687 6.722 ( 0.000 -2.757 -1.147) 2.986 6.730 ( 0.000 -2.233 -1.320) 2.594 6.830 ( 0.000 8.483 3.029) 9.007 6.944 ( 0.000 8.121 -1.932) 8.348 7.432 ( 0.000 1.447 0.224) 1.464 7.458 ( 0.000 -1.428 1.652) 2.184 7.473 ( 0.000 4.381 -1.856) 4.758 7.518 ( 0.000 1.916 -0.542) 1.991 7.750 ( 0.000 1.876 2.938) 3.486 7.792 ( 0.000 1.462 5.007) 5.216 7.817 ( 0.000 1.499 2.557) 2.964 7.921 ( 0.000 2.669 -1.066) 2.874 8.027 ( 0.000 1.248 0.957) 1.573 8.194 ( 0.000 -5.643 -3.884) 6.851 8.268 ( 0.000 -1.850 -7.058) 7.297 8.324 ( 0.000 1.826 -13.402) 13.525 8.950 ( 0.000 -7.173 8.240) 10.924 8.997 ( 0.000 -6.446 2.489) 6.910 9.043 ( 0.000 -5.244 1.246) 5.390 9.138 ( 0.000 -7.058 -1.901) 7.310 ======================= Grid point 76 (29/63) ======================= q-point: ( 0.25 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.033 ( 0.377 18.696 5.700) 19.550 1.117 ( 3.349 21.077 2.496) 21.486 1.290 ( -2.521 12.523 -4.735) 13.624 1.488 ( 3.472 8.103 -8.240) 12.067 1.550 ( -10.206 7.247 1.525) 12.610 1.667 ( -4.162 11.218 0.655) 11.983 1.724 ( 4.101 7.522 1.098) 8.637 1.824 ( -3.898 7.645 2.659) 8.984 1.938 ( -0.920 4.331 -5.402) 6.985 1.988 ( 1.613 11.669 -6.104) 13.268 2.080 ( 3.141 7.397 -2.050) 8.294 2.114 ( 8.549 21.604 8.507) 24.742 2.196 ( 2.855 1.252 6.538) 7.243 2.243 ( 2.949 3.122 6.229) 7.566 2.366 ( -2.424 5.589 -5.210) 8.016 2.472 ( 1.392 6.291 -2.317) 6.847 2.633 ( -1.095 -0.641 3.595) 3.813 2.660 ( -2.017 4.325 6.280) 7.888 2.743 ( 0.278 7.307 -0.549) 7.332 2.782 ( 1.089 2.129 1.889) 3.048 2.819 ( 2.440 7.577 -4.616) 9.202 2.879 ( -1.386 2.839 4.917) 5.845 2.928 ( -7.382 4.297 5.356) 10.082 2.948 ( 0.089 5.671 -0.628) 5.707 3.031 ( 1.710 4.449 -1.088) 4.889 3.078 ( 1.223 1.735 -1.556) 2.631 3.136 ( 1.477 10.416 -3.690) 11.149 3.178 ( 0.446 4.897 -0.241) 4.923 3.195 ( -1.916 -0.072 0.317) 1.943 3.250 ( 0.159 2.851 -4.312) 5.172 3.280 ( -2.427 4.141 -0.717) 4.853 3.343 ( 0.741 0.840 -0.698) 1.320 3.379 ( -1.307 0.101 -4.112) 4.316 3.425 ( -3.374 1.123 1.049) 3.707 3.493 ( -0.840 2.432 -4.346) 5.050 3.586 ( 1.663 1.432 -4.984) 5.446 3.627 ( -2.141 7.739 -0.519) 8.047 3.669 ( -3.437 7.765 -1.329) 8.595 3.722 ( 3.488 7.181 7.777) 11.145 3.772 ( -2.479 8.276 2.039) 8.877 3.872 ( -7.244 9.184 -3.904) 12.331 3.962 ( -6.833 4.312 -1.570) 8.231 4.113 ( 7.728 3.413 6.154) 10.452 4.249 ( 4.758 -1.155 1.751) 5.200 4.296 ( 0.053 -6.638 1.004) 6.714 4.335 ( 2.431 -2.135 1.490) 3.562 4.395 ( 3.897 -3.291 -2.659) 5.752 4.504 ( 0.491 -3.951 -0.378) 3.999 5.232 ( 2.281 -1.758 0.843) 3.000 5.314 ( -1.050 -2.152 -2.736) 3.636 5.383 ( -0.183 -2.221 0.900) 2.403 5.390 ( -0.155 -2.362 0.449) 2.410 5.830 ( 0.115 -5.910 0.506) 5.933 5.862 ( -0.282 -6.736 -1.510) 6.909 6.024 ( 0.054 -6.647 4.190) 7.858 6.095 ( -2.178 -5.326 0.479) 5.774 6.360 ( 0.272 9.247 -1.112) 9.317 6.375 ( -0.304 9.549 -1.307) 9.643 6.407 ( 1.506 2.293 0.740) 2.841 6.455 ( 0.104 1.731 -1.079) 2.043 6.466 ( 0.867 4.178 1.225) 4.439 6.516 ( -0.089 4.855 -0.283) 4.864 6.557 ( 2.058 5.652 2.276) 6.431 6.606 ( 1.371 10.592 -0.356) 10.687 6.707 ( 0.235 -1.312 0.809) 1.559 6.776 ( 2.081 3.258 -1.375) 4.103 6.812 ( -0.705 3.695 2.070) 4.293 6.924 ( -2.094 6.747 -2.104) 7.371 7.429 ( -0.235 1.491 0.437) 1.572 7.442 ( -0.957 1.114 0.723) 1.637 7.490 ( 1.120 1.465 -1.333) 2.276 7.518 ( -0.049 1.086 -1.172) 1.598 7.735 ( -1.117 3.253 3.896) 5.197 7.761 ( -1.983 5.068 5.612) 7.817 7.866 ( 3.532 -1.383 2.453) 4.517 7.919 ( 0.038 1.822 -0.695) 1.950 8.004 ( -1.603 2.035 0.035) 2.591 8.113 ( -5.736 -3.612 -3.664) 7.705 8.318 ( 2.603 -3.924 -7.197) 8.601 8.341 ( 1.150 0.839 -12.787) 12.866 8.952 ( 0.271 -6.626 7.579) 10.071 8.984 ( -1.050 -6.153 3.714) 7.264 9.063 ( 1.665 -5.740 0.459) 5.994 9.128 ( -1.077 -6.896 -1.541) 7.148 ======================= Grid point 77 (30/63) ======================= q-point: (-0.50 0.17 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.087 ( -4.548 14.461 6.280) 16.409 1.087 ( 4.548 14.461 6.280) 16.409 1.372 ( -8.240 11.515 -2.274) 14.341 1.372 ( 8.240 11.515 -2.274) 14.341 1.565 ( -5.200 13.783 0.022) 14.732 1.565 ( 5.200 13.783 0.022) 14.732 1.779 ( -5.396 6.849 -9.206) 12.680 1.779 ( 5.396 6.849 -9.206) 12.680 1.936 ( -5.209 4.043 -0.905) 6.656 1.936 ( 5.209 4.043 -0.905) 6.656 2.157 ( -2.078 8.550 -0.632) 8.822 2.157 ( 2.078 8.550 -0.632) 8.822 2.300 ( -4.814 3.738 4.934) 7.842 2.300 ( 4.814 3.738 4.934) 7.842 2.405 ( -9.202 11.873 4.435) 15.663 2.405 ( 9.202 11.873 4.435) 15.663 2.628 ( -1.231 3.437 6.732) 7.658 2.628 ( 1.231 3.437 6.732) 7.658 2.771 ( -2.591 2.993 5.889) 7.096 2.771 ( 2.591 2.993 5.889) 7.096 2.823 ( -1.562 6.233 -3.777) 7.454 2.823 ( 1.562 6.233 -3.777) 7.454 2.919 ( -3.317 7.062 1.136) 7.884 2.919 ( 3.317 7.062 1.136) 7.884 3.081 ( -2.030 2.228 -2.201) 3.732 3.081 ( 2.030 2.228 -2.201) 3.732 3.157 ( -1.534 4.971 -2.635) 5.831 3.157 ( 1.534 4.971 -2.635) 5.831 3.208 ( -2.139 2.824 -0.971) 3.674 3.208 ( 2.139 2.824 -0.971) 3.674 3.294 ( -3.815 3.842 -6.714) 8.625 3.294 ( 3.815 3.842 -6.714) 8.625 3.379 ( -1.153 0.436 -0.062) 1.234 3.379 ( 1.153 0.436 -0.062) 1.234 3.530 ( -4.096 4.202 -2.309) 6.306 3.530 ( 4.096 4.202 -2.309) 6.306 3.636 ( -1.499 3.391 -2.515) 4.480 3.636 ( 1.499 3.391 -2.515) 4.480 3.766 ( -1.888 8.261 0.305) 8.480 3.766 ( 1.888 8.261 0.305) 8.480 3.835 ( -5.665 7.121 2.417) 9.415 3.835 ( 5.665 7.121 2.417) 9.415 4.235 ( -4.538 -0.511 6.516) 7.957 4.235 ( 4.538 -0.511 6.516) 7.957 4.326 ( -2.325 -2.171 0.355) 3.201 4.326 ( 2.325 -2.171 0.355) 3.201 4.487 ( -2.959 -4.607 -2.672) 6.093 4.487 ( 2.959 -4.607 -2.672) 6.093 5.281 ( -2.311 -1.921 -1.411) 3.320 5.281 ( 2.311 -1.921 -1.411) 3.320 5.384 ( -0.313 -2.351 0.700) 2.473 5.384 ( 0.313 -2.351 0.700) 2.473 5.845 ( -1.207 -6.300 0.122) 6.415 5.845 ( 1.207 -6.300 0.122) 6.415 6.047 ( -2.266 -5.494 1.685) 6.177 6.047 ( 2.266 -5.494 1.685) 6.177 6.367 ( -0.437 9.381 -0.960) 9.440 6.367 ( 0.437 9.381 -0.960) 9.440 6.435 ( -1.283 6.268 0.142) 6.400 6.435 ( 1.283 6.268 0.142) 6.400 6.502 ( -1.450 0.772 -0.597) 1.747 6.502 ( 1.450 0.772 -0.597) 1.747 6.600 ( -1.738 5.934 0.987) 6.261 6.600 ( 1.738 5.934 0.987) 6.261 6.742 ( -2.948 5.260 2.281) 6.447 6.742 ( 2.948 5.260 2.281) 6.447 6.866 ( -3.672 2.543 -2.189) 4.974 6.866 ( 3.672 2.543 -2.189) 4.974 7.429 ( -0.297 1.537 0.637) 1.690 7.429 ( 0.297 1.537 0.637) 1.690 7.510 ( -0.799 0.338 -1.796) 1.994 7.510 ( 0.799 0.338 -1.796) 1.994 7.729 ( -0.861 5.839 5.648) 8.169 7.729 ( 0.861 5.839 5.648) 8.169 7.919 ( -0.878 -0.582 1.685) 1.987 7.919 ( 0.878 -0.582 1.685) 1.987 8.011 ( -3.579 -0.452 -2.639) 4.470 8.011 ( 3.579 -0.452 -2.639) 4.470 8.349 ( -0.577 -2.174 -10.005) 10.255 8.349 ( 0.577 -2.174 -10.005) 10.255 8.963 ( -0.920 -6.074 5.818) 8.461 8.963 ( 0.920 -6.074 5.818) 8.461 9.098 ( -1.813 -6.407 -0.663) 6.691 9.098 ( 1.813 -6.407 -0.663) 6.691 ======================= Grid point 80 (31/63) ======================= q-point: ( 0.00 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.496 ( 0.000 21.800 -0.528) 21.807 1.500 ( 0.000 21.724 -2.356) 21.852 1.627 ( 0.000 13.566 -4.670) 14.348 1.645 ( 0.000 12.878 -7.681) 14.995 1.739 ( 0.000 7.749 2.818) 8.246 1.833 ( 0.000 5.062 1.198) 5.202 1.852 ( 0.000 4.787 4.312) 6.443 2.020 ( 0.000 9.122 5.747) 10.781 2.036 ( 0.000 7.714 6.119) 9.846 2.058 ( 0.000 6.353 -5.295) 8.270 2.256 ( 0.000 4.785 -3.438) 5.892 2.262 ( 0.000 2.571 14.680) 14.904 2.276 ( 0.000 6.122 -6.116) 8.654 2.479 ( 0.000 3.890 -7.818) 8.733 2.528 ( 0.000 14.178 -6.237) 15.489 2.552 ( 0.000 10.562 0.398) 10.569 2.659 ( 0.000 6.183 6.423) 8.915 2.758 ( 0.000 -0.550 2.170) 2.238 2.770 ( 0.000 3.736 3.355) 5.021 2.847 ( 0.000 0.644 4.013) 4.064 2.883 ( 0.000 3.042 -0.157) 3.046 2.935 ( 0.000 4.264 1.858) 4.651 3.054 ( 0.000 3.391 -4.806) 5.882 3.075 ( 0.000 3.549 4.076) 5.404 3.107 ( 0.000 0.813 -1.515) 1.719 3.133 ( 0.000 4.590 6.449) 7.916 3.224 ( 0.000 2.720 -0.369) 2.745 3.264 ( 0.000 5.285 -0.965) 5.373 3.270 ( 0.000 2.336 1.846) 2.977 3.351 ( 0.000 3.728 0.798) 3.812 3.368 ( 0.000 10.213 -8.753) 13.451 3.397 ( 0.000 -0.154 -2.495) 2.500 3.432 ( 0.000 4.146 -5.034) 6.522 3.439 ( 0.000 2.715 -4.903) 5.605 3.529 ( 0.000 4.552 2.340) 5.119 3.668 ( 0.000 6.227 -4.217) 7.520 3.852 ( 0.000 9.833 7.477) 12.353 3.880 ( 0.000 9.803 -0.038) 9.803 3.885 ( 0.000 6.709 -0.458) 6.725 4.007 ( 0.000 -2.132 1.304) 2.500 4.050 ( 0.000 4.165 2.570) 4.895 4.058 ( 0.000 0.332 1.046) 1.097 4.082 ( 0.000 -1.383 -1.194) 1.828 4.119 ( 0.000 -0.166 -3.938) 3.942 4.213 ( 0.000 5.157 0.271) 5.164 4.305 ( 0.000 1.078 -4.012) 4.154 4.360 ( 0.000 7.436 6.786) 10.067 4.528 ( 0.000 6.369 -1.689) 6.589 5.197 ( 0.000 0.850 1.598) 1.810 5.298 ( 0.000 -0.499 -2.941) 2.983 5.335 ( 0.000 -2.748 0.718) 2.840 5.355 ( 0.000 -1.366 0.068) 1.368 5.722 ( 0.000 -6.669 -1.202) 6.777 5.727 ( 0.000 -5.353 -0.340) 5.364 5.870 ( 0.000 -8.219 4.932) 9.585 5.987 ( 0.000 -7.750 -0.893) 7.801 6.319 ( 0.000 -6.056 -0.378) 6.068 6.320 ( 0.000 -3.747 -0.228) 3.754 6.456 ( 0.000 -6.144 -0.307) 6.152 6.457 ( 0.000 -1.538 -0.660) 1.674 6.634 ( 0.000 10.235 0.277) 10.239 6.656 ( 0.000 8.678 1.363) 8.784 6.728 ( 0.000 9.510 -0.273) 9.514 6.773 ( 0.000 8.170 0.835) 8.213 6.773 ( 0.000 7.114 0.522) 7.134 6.794 ( 0.000 9.712 -1.558) 9.836 7.012 ( 0.000 8.960 1.563) 9.096 7.088 ( 0.000 6.144 -1.500) 6.325 7.428 ( 0.000 -1.521 1.276) 1.986 7.438 ( 0.000 0.089 2.062) 2.064 7.508 ( 0.000 0.110 -2.097) 2.100 7.527 ( 0.000 0.113 -2.042) 2.045 7.719 ( 0.000 -1.700 1.153) 2.054 7.766 ( 0.000 -3.907 -0.967) 4.025 7.909 ( 0.000 5.889 4.059) 7.152 7.960 ( 0.000 -4.099 5.898) 7.183 8.101 ( 0.000 7.536 2.984) 8.106 8.156 ( 0.000 -4.849 -2.690) 5.545 8.161 ( 0.000 2.267 -6.183) 6.585 8.405 ( 0.000 2.923 -11.036) 11.416 8.833 ( 0.000 -5.082 5.282) 7.330 8.873 ( 0.000 -5.987 1.925) 6.289 8.938 ( 0.000 -5.395 0.733) 5.444 9.002 ( 0.000 -6.781 -1.687) 6.987 ======================= Grid point 81 (32/63) ======================= q-point: ( 0.25 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.415 ( -4.417 19.601 0.096) 20.093 1.494 ( -5.499 16.081 -0.550) 17.004 1.570 ( 1.157 16.331 -2.578) 16.574 1.661 ( 0.232 10.264 -9.250) 13.819 1.746 ( -0.987 11.396 5.993) 12.913 1.846 ( 2.887 5.993 -0.213) 6.655 1.890 ( 4.773 8.654 1.857) 10.056 1.968 ( -4.940 11.670 4.727) 13.526 2.048 ( -1.341 7.310 -4.913) 8.909 2.134 ( -8.792 3.323 -4.065) 10.240 2.185 ( 9.467 6.851 -1.962) 11.849 2.240 ( 2.060 2.832 10.130) 10.719 2.316 ( 0.529 4.963 4.413) 6.662 2.491 ( -4.445 6.304 -2.770) 8.196 2.561 ( 3.261 11.166 -1.078) 11.682 2.578 ( 4.389 3.496 -5.642) 7.957 2.679 ( 2.046 7.715 5.801) 9.867 2.724 ( -1.792 3.505 3.177) 5.059 2.801 ( 0.665 1.997 4.009) 4.528 2.843 ( 2.158 2.513 1.796) 3.768 2.926 ( 2.157 3.107 -3.861) 5.405 2.959 ( 1.404 3.836 3.253) 5.222 3.019 ( -4.370 5.879 5.675) 9.266 3.060 ( 1.410 4.304 -2.072) 4.980 3.112 ( -0.265 0.419 -2.614) 2.660 3.123 ( 0.395 4.189 1.624) 4.510 3.191 ( -2.596 2.010 -1.366) 3.556 3.243 ( -1.785 1.795 1.750) 3.078 3.288 ( 0.522 6.065 -1.398) 6.246 3.326 ( -2.857 2.171 -2.948) 4.644 3.370 ( 0.503 1.816 -4.762) 5.121 3.388 ( 2.002 7.936 -3.743) 9.000 3.457 ( 0.458 6.535 -0.167) 6.553 3.478 ( 0.305 4.039 0.517) 4.083 3.530 ( 1.219 2.274 -0.824) 2.708 3.648 ( -2.349 4.951 -5.541) 7.793 3.751 ( -5.054 5.549 1.531) 7.661 3.789 ( -5.622 3.673 -1.298) 6.840 3.902 ( 3.244 10.402 4.685) 11.861 3.930 ( -4.652 7.838 1.608) 9.256 4.017 ( -5.746 3.260 -1.730) 6.829 4.067 ( -2.477 5.681 -1.720) 6.432 4.148 ( 5.159 -4.341 3.656) 7.669 4.188 ( 5.295 4.432 1.396) 7.044 4.259 ( 4.157 0.304 -0.283) 4.178 4.348 ( 2.906 -1.181 -2.858) 4.244 4.373 ( 1.475 7.165 4.199) 8.435 4.516 ( -1.526 5.382 -1.842) 5.889 5.218 ( 1.935 0.413 0.673) 2.090 5.288 ( -1.050 -0.536 -2.431) 2.702 5.336 ( 0.180 -2.394 0.684) 2.496 5.352 ( -0.369 -1.507 0.280) 1.577 5.712 ( -0.133 -5.964 0.149) 5.968 5.734 ( -0.183 -6.278 -0.489) 6.299 5.881 ( 1.320 -7.537 3.415) 8.379 5.967 ( -1.928 -7.469 -0.537) 7.732 6.344 ( 2.207 -6.357 -0.602) 6.757 6.348 ( 2.426 -4.135 -0.581) 4.829 6.445 ( -1.010 -5.964 0.017) 6.049 6.451 ( -0.728 -2.676 -0.206) 2.781 6.615 ( -0.680 10.756 -0.150) 10.778 6.646 ( -1.892 8.587 -1.225) 8.878 6.717 ( 1.107 10.067 2.699) 10.481 6.770 ( -0.920 7.451 0.611) 7.532 6.815 ( 3.631 8.856 0.667) 9.594 6.870 ( 6.100 8.360 -1.689) 10.485 6.982 ( -3.002 8.988 1.717) 9.630 7.063 ( -2.591 6.501 -1.618) 7.183 7.425 ( -0.253 -1.430 1.425) 2.035 7.431 ( -0.535 -0.166 1.947) 2.026 7.508 ( 0.089 -0.014 -2.089) 2.091 7.521 ( -0.463 -0.056 -2.201) 2.250 7.732 ( 1.346 -1.276 1.058) 2.136 7.779 ( 0.888 -3.654 -1.317) 3.984 7.884 ( -1.433 2.555 4.209) 5.128 7.957 ( -1.379 -2.588 4.635) 5.485 8.063 ( -2.374 3.070 -0.851) 3.973 8.093 ( -1.994 5.572 2.786) 6.541 8.255 ( 4.717 -1.046 -6.756) 8.306 8.389 ( -1.746 2.035 -10.425) 10.764 8.838 ( 0.496 -5.098 4.868) 7.066 8.866 ( -0.630 -5.652 2.604) 6.255 8.949 ( 1.077 -5.717 0.227) 5.822 8.994 ( -0.780 -6.645 -1.371) 6.830 ======================= Grid point 82 (33/63) ======================= q-point: (-0.50 0.25 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.392 ( -2.709 16.085 1.301) 16.364 1.392 ( 2.709 16.085 1.301) 16.364 1.622 ( -2.962 13.686 -3.189) 14.361 1.622 ( 2.962 13.686 -3.189) 14.361 1.819 ( -6.077 9.936 -0.270) 11.650 1.819 ( 6.077 9.936 -0.270) 11.650 1.935 ( -4.111 11.811 -3.201) 12.909 1.935 ( 4.111 11.811 -3.201) 12.909 2.021 ( -3.281 5.132 1.169) 6.203 2.021 ( 3.281 5.132 1.169) 6.203 2.284 ( -3.213 4.587 3.961) 6.859 2.284 ( 3.213 4.587 3.961) 6.859 2.373 ( -7.436 4.304 2.095) 8.844 2.373 ( 7.436 4.304 2.095) 8.844 2.612 ( -1.179 5.929 -2.673) 6.610 2.612 ( 1.179 5.929 -2.673) 6.610 2.703 ( -0.737 3.330 3.546) 4.920 2.703 ( 0.737 3.330 3.546) 4.920 2.853 ( -4.604 6.993 7.369) 11.154 2.853 ( 4.604 6.993 7.369) 11.154 2.925 ( -1.619 2.790 -4.823) 5.802 2.925 ( 1.619 2.790 -4.823) 5.802 3.063 ( -4.850 4.570 0.425) 6.677 3.063 ( 4.850 4.570 0.425) 6.677 3.116 ( -1.611 3.646 -0.241) 3.993 3.116 ( 1.611 3.646 -0.241) 3.993 3.188 ( -3.727 0.547 -3.619) 5.224 3.188 ( 3.727 0.547 -3.619) 5.224 3.285 ( -1.972 3.214 0.307) 3.784 3.285 ( 1.972 3.214 0.307) 3.784 3.399 ( -2.553 5.944 -3.939) 7.574 3.399 ( 2.553 5.944 -3.939) 7.574 3.461 ( -1.698 7.968 2.681) 8.577 3.461 ( 1.698 7.968 2.681) 8.577 3.569 ( -3.136 -0.449 -1.977) 3.734 3.569 ( 3.136 -0.449 -1.977) 3.734 3.739 ( -0.330 7.133 -1.272) 7.253 3.739 ( 0.330 7.133 -1.272) 7.253 3.900 ( -4.010 4.863 -1.944) 6.596 3.900 ( 4.010 4.863 -1.944) 6.596 3.995 ( -4.417 8.715 2.770) 10.155 3.995 ( 4.417 8.715 2.770) 10.155 4.218 ( -1.347 -0.414 2.340) 2.731 4.218 ( 1.347 -0.414 2.340) 2.731 4.338 ( -2.768 2.575 1.230) 3.976 4.338 ( 2.768 2.575 1.230) 3.976 4.456 ( -4.647 2.772 -1.850) 5.719 4.456 ( 4.647 2.772 -1.850) 5.719 5.259 ( -1.910 -0.287 -1.158) 2.252 5.259 ( 1.910 -0.287 -1.158) 2.252 5.343 ( -0.470 -1.867 0.635) 2.027 5.343 ( 0.470 -1.867 0.635) 2.027 5.721 ( -0.860 -6.186 0.484) 6.264 5.721 ( 0.860 -6.186 0.484) 6.264 5.921 ( -2.498 -7.071 0.807) 7.542 5.921 ( 2.498 -7.071 0.807) 7.542 6.380 ( -0.440 -5.765 -1.453) 5.961 6.380 ( 0.440 -5.765 -1.453) 5.961 6.431 ( -0.549 -4.646 0.862) 4.757 6.431 ( 0.549 -4.646 0.862) 4.757 6.617 ( -0.826 10.373 -0.911) 10.446 6.617 ( 0.826 10.373 -0.911) 10.446 6.745 ( -1.522 8.592 1.490) 8.852 6.745 ( 1.522 8.592 1.490) 8.852 6.903 ( -4.742 9.035 1.594) 10.327 6.903 ( 4.742 9.035 1.594) 10.327 6.986 ( -5.254 7.361 -1.782) 9.218 6.986 ( 5.254 7.361 -1.782) 9.218 7.423 ( -0.190 -0.899 1.702) 1.934 7.423 ( 0.190 -0.899 1.702) 1.934 7.512 ( -0.361 -0.162 -2.201) 2.236 7.512 ( 0.361 -0.162 -2.201) 2.236 7.768 ( -1.966 -1.309 0.231) 2.373 7.768 ( 1.966 -1.309 0.231) 2.373 7.901 ( -3.087 -1.862 2.528) 4.403 7.901 ( 3.087 -1.862 2.528) 4.403 8.059 ( -1.273 5.475 2.765) 6.264 8.059 ( 1.273 5.475 2.765) 6.264 8.337 ( -3.519 0.312 -8.791) 9.474 8.337 ( 3.519 0.312 -8.791) 9.474 8.851 ( -0.816 -5.240 3.823) 6.538 8.851 ( 0.816 -5.240 3.823) 6.538 8.974 ( -1.266 -6.251 -0.633) 6.409 8.974 ( 1.266 -6.251 -0.633) 6.409 ======================= Grid point 85 (34/63) ======================= q-point: ( 0.00 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.852 ( 0.000 10.357 -3.956) 11.087 1.858 ( 0.000 11.541 -2.656) 11.843 1.859 ( 0.000 9.826 -1.111) 9.889 1.877 ( 0.000 13.615 -2.366) 13.819 1.912 ( 0.000 9.960 1.940) 10.147 1.954 ( 0.000 8.581 1.164) 8.659 2.003 ( 0.000 12.840 2.215) 13.030 2.138 ( 0.000 6.254 5.698) 8.460 2.186 ( 0.000 5.730 -4.969) 7.585 2.206 ( 0.000 4.863 6.571) 8.175 2.279 ( 0.000 -0.100 -2.534) 2.536 2.351 ( 0.000 8.144 8.973) 12.118 2.386 ( 0.000 3.399 -3.388) 4.799 2.563 ( 0.000 4.614 -2.336) 5.172 2.603 ( 0.000 -1.388 1.819) 2.288 2.682 ( 0.000 5.228 -8.521) 9.997 2.722 ( 0.000 -2.611 0.920) 2.768 2.808 ( 0.000 5.860 -2.735) 6.467 2.847 ( 0.000 3.512 0.757) 3.593 2.919 ( 0.000 4.895 5.376) 7.271 2.919 ( 0.000 0.488 -1.253) 1.345 3.006 ( 0.000 2.997 0.434) 3.028 3.022 ( 0.000 -3.543 -1.128) 3.719 3.146 ( 0.000 3.089 5.856) 6.621 3.149 ( 0.000 2.933 -0.447) 2.967 3.170 ( 0.000 -0.610 4.446) 4.488 3.276 ( 0.000 2.161 -2.646) 3.416 3.300 ( 0.000 0.118 0.026) 0.121 3.364 ( 0.000 0.833 -2.085) 2.245 3.414 ( 0.000 5.418 -0.278) 5.425 3.432 ( 0.000 -0.161 -6.665) 6.667 3.466 ( 0.000 4.767 0.588) 4.803 3.494 ( 0.000 2.885 -4.238) 5.127 3.552 ( 0.000 4.489 -2.362) 5.073 3.697 ( 0.000 13.502 4.710) 14.299 3.796 ( 0.000 1.288 -1.470) 1.955 3.834 ( 0.000 -7.861 4.497) 9.056 3.923 ( 0.000 -0.189 6.293) 6.296 3.991 ( 0.000 1.794 -0.107) 1.797 4.020 ( 0.000 -0.884 1.187) 1.480 4.042 ( 0.000 7.201 -3.075) 7.830 4.094 ( 0.000 -1.340 1.051) 1.703 4.194 ( 0.000 11.969 -1.884) 12.116 4.216 ( 0.000 8.337 -1.435) 8.460 4.347 ( 0.000 7.173 0.050) 7.173 4.379 ( 0.000 6.143 -2.607) 6.673 4.559 ( 0.000 10.839 3.431) 11.369 4.676 ( 0.000 7.206 -1.775) 7.421 5.243 ( 0.000 3.510 0.586) 3.559 5.289 ( 0.000 -1.435 1.411) 2.012 5.301 ( 0.000 0.472 -1.925) 1.982 5.343 ( 0.000 0.268 -0.948) 0.986 5.613 ( 0.000 -4.330 -0.027) 4.330 5.634 ( 0.000 -4.001 -0.485) 4.030 5.724 ( 0.000 -6.571 3.742) 7.562 5.834 ( 0.000 -7.682 -1.424) 7.813 6.217 ( 0.000 -4.214 0.456) 4.238 6.248 ( 0.000 -3.547 -0.908) 3.662 6.314 ( 0.000 -6.958 1.172) 7.056 6.366 ( 0.000 -6.012 -1.247) 6.140 6.819 ( 0.000 8.197 -0.628) 8.221 6.822 ( 0.000 7.823 -0.243) 7.827 6.884 ( 0.000 6.580 1.341) 6.715 6.917 ( 0.000 6.393 0.780) 6.441 6.935 ( 0.000 8.047 0.202) 8.050 6.955 ( 0.000 6.440 -0.886) 6.501 7.166 ( 0.000 6.960 -0.170) 6.962 7.184 ( 0.000 4.266 -0.759) 4.333 7.396 ( 0.000 -1.357 1.782) 2.240 7.450 ( 0.000 0.482 1.851) 1.913 7.496 ( 0.000 -1.217 -2.644) 2.911 7.528 ( 0.000 -0.709 -1.490) 1.650 7.709 ( 0.000 0.653 -0.064) 0.656 7.709 ( 0.000 -1.226 -0.389) 1.286 7.862 ( 0.000 -4.533 4.290) 6.241 7.938 ( 0.000 -2.635 0.588) 2.699 8.140 ( 0.000 2.655 -0.237) 2.665 8.203 ( 0.000 2.231 -3.007) 3.744 8.243 ( 0.000 5.496 2.460) 6.022 8.432 ( 0.000 -0.053 -6.193) 6.193 8.752 ( 0.000 -3.223 2.800) 4.269 8.774 ( 0.000 -4.024 1.108) 4.174 8.841 ( 0.000 -4.466 0.368) 4.481 8.880 ( 0.000 -5.712 -1.114) 5.820 ======================= Grid point 86 (35/63) ======================= q-point: ( 0.25 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.744 ( -6.092 11.515 -1.793) 13.150 1.756 ( -6.610 13.293 -1.982) 14.978 1.851 ( 0.143 10.362 -2.336) 10.623 1.871 ( -0.174 10.408 -3.173) 10.882 1.954 ( 2.658 9.731 0.597) 10.105 1.988 ( 1.453 10.114 0.915) 10.259 2.067 ( 3.232 9.709 2.044) 10.435 2.149 ( -1.986 4.703 2.973) 5.908 2.181 ( -0.074 6.187 3.413) 7.066 2.230 ( -2.302 5.540 0.217) 6.003 2.298 ( 6.474 5.847 0.334) 8.729 2.344 ( 1.978 7.785 3.423) 8.731 2.403 ( -0.289 4.240 4.561) 6.234 2.557 ( -1.853 0.604 -0.597) 2.038 2.636 ( 3.279 3.716 -3.795) 6.242 2.677 ( -0.151 3.145 -5.853) 6.646 2.714 ( 0.244 0.302 -0.447) 0.592 2.802 ( -3.273 2.221 1.129) 4.114 2.867 ( 3.716 2.374 -3.994) 5.949 2.921 ( 0.963 4.285 4.573) 6.340 2.940 ( 1.443 -0.361 -2.209) 2.663 3.015 ( 1.618 1.989 1.101) 2.791 3.056 ( 2.476 -0.720 -0.293) 2.595 3.119 ( -3.210 2.378 5.834) 7.071 3.159 ( 0.893 3.069 -0.865) 3.312 3.165 ( 0.658 0.989 2.439) 2.713 3.243 ( -2.522 2.659 -1.667) 4.026 3.281 ( -1.872 1.488 -0.381) 2.422 3.342 ( -2.921 0.407 -2.543) 3.894 3.396 ( 0.140 0.623 -2.958) 3.026 3.423 ( -2.351 4.397 2.010) 5.376 3.475 ( 1.344 1.219 -3.039) 3.539 3.527 ( 0.913 1.719 -4.075) 4.516 3.547 ( 0.748 3.369 -1.822) 3.903 3.672 ( -5.194 6.340 2.144) 8.472 3.705 ( -7.630 1.137 -0.856) 7.761 3.804 ( 2.009 1.111 3.328) 4.043 3.875 ( 1.276 4.376 1.666) 4.853 3.950 ( -1.414 -1.962 4.671) 5.260 4.027 ( -1.740 1.643 0.109) 2.395 4.110 ( 1.971 2.708 3.476) 4.827 4.179 ( -0.811 9.207 -0.463) 9.254 4.204 ( 3.448 11.400 -0.481) 11.920 4.270 ( 4.727 0.991 -3.907) 6.213 4.352 ( 3.237 9.318 -0.066) 9.865 4.398 ( 2.062 6.453 -2.634) 7.269 4.547 ( -1.145 9.253 2.788) 9.731 4.648 ( -3.092 6.757 -1.792) 7.644 5.250 ( 0.747 2.678 0.304) 2.796 5.290 ( -0.553 0.410 -0.785) 1.044 5.299 ( 0.451 -0.931 0.408) 1.112 5.335 ( -0.761 -0.086 -0.490) 0.910 5.612 ( 0.035 -4.096 0.358) 4.112 5.629 ( -0.538 -4.359 0.284) 4.401 5.744 ( 1.818 -6.426 2.131) 7.010 5.820 ( -1.352 -7.366 -1.063) 7.564 6.233 ( 1.461 -4.692 0.343) 4.927 6.264 ( 1.154 -4.287 -1.159) 4.589 6.311 ( -0.097 -6.389 1.266) 6.514 6.357 ( -1.012 -5.836 -0.979) 6.004 6.806 ( -0.477 8.543 -0.388) 8.565 6.817 ( -0.736 8.054 -1.141) 8.168 6.883 ( 0.285 6.797 1.688) 7.010 6.908 ( -0.787 6.181 0.265) 6.237 6.970 ( 3.925 7.008 1.022) 8.097 7.021 ( 4.725 6.459 -1.157) 8.086 7.136 ( -3.015 6.864 0.382) 7.507 7.167 ( -1.808 4.575 -0.889) 4.999 7.397 ( 0.190 -1.190 1.759) 2.132 7.435 ( -1.370 0.009 1.742) 2.216 7.496 ( 0.011 -1.295 -2.462) 2.781 7.516 ( -0.929 -1.047 -1.728) 2.224 7.717 ( 1.139 -0.303 0.051) 1.180 7.732 ( 1.461 -0.274 -1.110) 1.855 7.849 ( -0.906 -3.414 4.033) 5.361 7.909 ( -2.641 -2.653 0.767) 3.822 8.138 ( 0.740 4.360 1.039) 4.543 8.218 ( -1.950 5.519 2.518) 6.373 8.258 ( 3.904 0.518 -3.899) 5.542 8.406 ( -2.531 -0.226 -5.916) 6.439 8.756 ( 0.443 -3.230 2.538) 4.132 8.773 ( -0.159 -3.786 1.373) 4.030 8.847 ( 0.607 -4.696 0.113) 4.737 8.875 ( -0.505 -5.563 -0.903) 5.658 ======================= Grid point 87 (36/63) ======================= q-point: (-0.50 0.33 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.682 ( -0.352 13.132 -1.882) 13.271 1.682 ( 0.352 13.132 -1.882) 13.271 1.863 ( -0.774 9.873 -2.787) 10.288 1.863 ( 0.774 9.873 -2.787) 10.288 1.989 ( -0.869 9.560 -0.533) 9.614 1.989 ( 0.869 9.560 -0.533) 9.614 2.128 ( -3.214 5.310 1.254) 6.332 2.128 ( 3.214 5.310 1.254) 6.332 2.172 ( -0.976 9.532 4.192) 10.458 2.172 ( 0.976 9.532 4.192) 10.458 2.362 ( -2.508 5.221 5.673) 8.107 2.362 ( 2.508 5.221 5.673) 8.107 2.479 ( -6.242 5.646 -1.413) 8.534 2.479 ( 6.242 5.646 -1.413) 8.534 2.676 ( -0.524 1.700 -4.124) 4.491 2.676 ( 0.524 1.700 -4.124) 4.491 2.740 ( -2.604 1.685 0.466) 3.136 2.740 ( 2.604 1.685 0.466) 3.136 2.928 ( -1.825 -1.452 -5.040) 5.554 2.928 ( 1.825 -1.452 -5.040) 5.554 2.993 ( -4.666 6.105 6.624) 10.145 2.993 ( 4.666 6.105 6.624) 10.145 3.087 ( -0.142 0.158 -1.422) 1.438 3.087 ( 0.142 0.158 -1.422) 1.438 3.187 ( -1.625 1.878 1.372) 2.837 3.187 ( 1.625 1.878 1.372) 2.837 3.228 ( -3.516 2.771 -1.828) 4.836 3.228 ( 3.516 2.771 -1.828) 4.836 3.316 ( -2.057 0.594 -0.294) 2.161 3.316 ( 2.057 0.594 -0.294) 2.161 3.477 ( -3.962 -1.281 -4.092) 5.838 3.477 ( 3.962 -1.281 -4.092) 5.838 3.523 ( -3.285 1.362 -0.056) 3.556 3.523 ( 3.285 1.362 -0.056) 3.556 3.624 ( -2.732 3.972 0.387) 4.836 3.624 ( 2.732 3.972 0.387) 4.836 3.882 ( -4.119 5.429 3.551) 7.685 3.882 ( 4.119 5.429 3.551) 7.685 3.952 ( -4.530 1.725 0.569) 4.881 3.952 ( 4.530 1.725 0.569) 4.881 4.150 ( -1.864 6.518 2.930) 7.386 4.150 ( 1.864 6.518 2.930) 7.386 4.262 ( -2.336 6.279 -1.232) 6.812 4.262 ( 2.336 6.279 -1.232) 6.812 4.440 ( -0.592 8.126 -2.951) 8.665 4.440 ( 0.592 8.126 -2.951) 8.665 4.560 ( -4.546 6.126 0.398) 7.638 4.560 ( 4.546 6.126 0.398) 7.638 5.271 ( -1.200 1.436 -0.570) 1.956 5.271 ( 1.200 1.436 -0.570) 1.956 5.316 ( -1.056 -0.777 0.415) 1.375 5.316 ( 1.056 -0.777 0.415) 1.375 5.617 ( -0.513 -4.216 0.724) 4.309 5.617 ( 0.513 -4.216 0.724) 4.309 5.785 ( -2.129 -6.737 0.087) 7.066 5.785 ( 2.129 -6.737 0.087) 7.066 6.263 ( -1.251 -5.426 -0.191) 5.572 6.263 ( 1.251 -5.426 -0.191) 5.572 6.328 ( -1.691 -5.413 -0.072) 5.671 6.328 ( 1.691 -5.413 -0.072) 5.671 6.805 ( -0.324 8.580 -0.757) 8.619 6.805 ( 0.324 8.580 -0.757) 8.619 6.894 ( -0.722 6.327 0.750) 6.412 6.894 ( 0.722 6.327 0.750) 6.412 7.058 ( -4.635 6.827 1.104) 8.325 7.058 ( 4.635 6.827 1.104) 8.325 7.111 ( -4.010 5.399 -1.154) 6.823 7.111 ( 4.010 5.399 -1.154) 6.823 7.409 ( -1.049 -0.727 1.716) 2.139 7.409 ( 1.049 -0.727 1.716) 2.139 7.501 ( -0.543 -1.338 -2.140) 2.582 7.501 ( 0.543 -1.338 -2.140) 2.582 7.741 ( -0.838 -0.532 -0.734) 1.235 7.741 ( 0.838 -0.532 -0.734) 1.235 7.856 ( -2.058 -2.189 2.358) 3.819 7.856 ( 2.058 -2.189 2.358) 3.819 8.172 ( -2.387 5.207 2.285) 6.167 8.172 ( 2.387 5.207 2.285) 6.167 8.339 ( -4.082 -0.303 -5.145) 6.574 8.339 ( 4.082 -0.303 -5.145) 6.574 8.766 ( -0.519 -3.402 1.956) 3.958 8.766 ( 0.519 -3.402 1.956) 3.958 8.862 ( -0.787 -5.168 -0.416) 5.244 8.862 ( 0.787 -5.168 -0.416) 5.244 ======================= Grid point 90 (37/63) ======================= q-point: ( 0.00 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.946 ( 0.000 3.479 0.901) 3.594 1.973 ( 0.000 2.798 -1.252) 3.065 2.036 ( 0.000 6.364 -2.356) 6.786 2.079 ( 0.000 6.168 -2.325) 6.592 2.093 ( 0.000 7.790 2.453) 8.167 2.167 ( 0.000 10.448 -0.196) 10.450 2.191 ( 0.000 4.700 0.772) 4.763 2.239 ( 0.000 0.778 -0.975) 1.247 2.272 ( 0.000 3.542 4.317) 5.584 2.283 ( 0.000 -1.168 2.494) 2.754 2.333 ( 0.000 11.743 0.676) 11.762 2.416 ( 0.000 1.648 -3.030) 3.449 2.504 ( 0.000 6.252 1.575) 6.448 2.559 ( 0.000 -2.942 -1.572) 3.336 2.589 ( 0.000 -2.527 3.313) 4.167 2.714 ( 0.000 -1.151 -4.703) 4.842 2.752 ( 0.000 6.696 0.527) 6.717 2.875 ( 0.000 -3.833 1.181) 4.011 2.904 ( 0.000 2.653 -1.507) 3.051 2.927 ( 0.000 -0.677 0.734) 0.999 2.991 ( 0.000 6.379 -4.315) 7.702 3.002 ( 0.000 1.218 -1.373) 1.836 3.078 ( 0.000 4.409 3.745) 5.785 3.105 ( 0.000 -2.260 2.093) 3.080 3.205 ( 0.000 1.494 -1.629) 2.210 3.222 ( 0.000 3.400 2.789) 4.397 3.271 ( 0.000 -1.982 -0.226) 1.994 3.292 ( 0.000 -0.735 -2.071) 2.198 3.378 ( 0.000 0.477 -2.078) 2.132 3.397 ( 0.000 -3.271 -7.010) 7.735 3.491 ( 0.000 0.386 1.356) 1.410 3.516 ( 0.000 2.627 0.702) 2.719 3.520 ( 0.000 -0.101 -2.969) 2.970 3.639 ( 0.000 4.931 -1.972) 5.311 3.698 ( 0.000 -6.890 5.663) 8.918 3.732 ( 0.000 -0.785 6.828) 6.873 3.898 ( 0.000 1.898 -3.672) 4.134 3.938 ( 0.000 -1.310 1.217) 1.788 4.023 ( 0.000 0.712 4.468) 4.524 4.035 ( 0.000 3.684 0.626) 3.737 4.066 ( 0.000 0.196 4.502) 4.506 4.130 ( 0.000 2.389 -5.763) 6.239 4.376 ( 0.000 7.370 1.183) 7.464 4.414 ( 0.000 7.174 0.278) 7.180 4.477 ( 0.000 7.007 1.234) 7.115 4.505 ( 0.000 5.885 -1.823) 6.161 4.733 ( 0.000 6.507 -1.118) 6.602 4.779 ( 0.000 3.363 -1.953) 3.889 5.258 ( 0.000 -0.254 1.366) 1.390 5.299 ( 0.000 -0.963 -0.376) 1.034 5.340 ( 0.000 4.195 0.053) 4.196 5.369 ( 0.000 1.990 -1.275) 2.364 5.566 ( 0.000 -0.236 0.384) 0.451 5.578 ( 0.000 -1.737 -0.058) 1.738 5.621 ( 0.000 -3.950 2.285) 4.563 5.700 ( 0.000 -5.999 -1.198) 6.118 6.161 ( 0.000 -1.541 0.504) 1.622 6.189 ( 0.000 -2.297 -0.721) 2.407 6.210 ( 0.000 -3.521 0.809) 3.612 6.256 ( 0.000 -4.943 -1.179) 5.082 6.942 ( 0.000 4.400 -0.265) 4.408 6.944 ( 0.000 4.458 -0.166) 4.461 6.985 ( 0.000 3.818 0.904) 3.924 7.009 ( 0.000 2.953 0.141) 2.956 7.051 ( 0.000 3.697 0.053) 3.698 7.058 ( 0.000 4.347 -0.212) 4.352 7.268 ( 0.000 4.420 -0.766) 4.486 7.283 ( 0.000 4.884 -1.630) 5.149 7.378 ( 0.000 -0.477 1.270) 1.356 7.447 ( 0.000 -0.705 1.445) 1.607 7.455 ( 0.000 -3.212 -1.982) 3.774 7.485 ( 0.000 -3.095 -0.310) 3.111 7.723 ( 0.000 1.792 0.968) 2.037 7.731 ( 0.000 1.196 0.111) 1.201 7.804 ( 0.000 -1.267 2.057) 2.416 7.872 ( 0.000 -3.418 -0.536) 3.460 8.193 ( 0.000 2.185 0.334) 2.210 8.227 ( 0.000 0.337 -1.152) 1.200 8.325 ( 0.000 3.022 1.143) 3.231 8.411 ( 0.000 -1.799 -2.730) 3.269 8.713 ( 0.000 -0.733 1.020) 1.256 8.722 ( 0.000 -1.337 0.356) 1.384 8.767 ( 0.000 -3.096 0.153) 3.099 8.784 ( 0.000 -4.057 -0.441) 4.081 ======================= Grid point 91 (38/63) ======================= q-point: ( 0.25 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 96 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.903 ( -3.389 5.365 0.412) 6.359 1.953 ( -3.619 7.323 -1.328) 8.276 1.975 ( -1.614 3.032 0.649) 3.496 2.018 ( -1.722 4.248 -1.498) 4.822 2.140 ( 0.991 5.897 -0.348) 5.990 2.168 ( 2.016 10.465 -1.672) 10.788 2.227 ( -1.804 5.841 1.618) 6.324 2.238 ( 0.650 3.889 5.215) 6.538 2.267 ( 1.659 1.004 2.240) 2.962 2.335 ( -0.460 7.929 -2.176) 8.235 2.378 ( 6.109 1.961 -2.068) 6.741 2.474 ( 4.627 4.086 -1.222) 6.293 2.490 ( -1.369 3.078 0.822) 3.468 2.565 ( 1.607 1.976 -0.142) 2.551 2.616 ( 2.356 -4.432 2.962) 5.828 2.723 ( 0.818 0.274 -1.940) 2.123 2.767 ( 0.562 5.955 -0.285) 5.988 2.820 ( -3.275 -2.042 0.114) 3.861 2.921 ( 0.289 2.747 -2.951) 4.042 2.940 ( 1.659 -0.073 2.825) 3.277 2.970 ( 0.738 1.790 -4.281) 4.699 3.065 ( 3.565 3.776 -0.329) 5.204 3.074 ( -0.606 0.902 4.711) 4.834 3.103 ( 0.071 -0.575 0.040) 0.581 3.190 ( -1.665 1.381 0.690) 2.271 3.209 ( -1.096 1.970 0.982) 2.459 3.268 ( -0.592 -1.823 -1.342) 2.340 3.288 ( 0.209 0.158 -1.080) 1.112 3.352 ( -1.967 0.245 -1.221) 2.328 3.390 ( -0.614 -1.145 -5.473) 5.625 3.445 ( -5.527 -0.652 0.345) 5.576 3.486 ( -3.446 0.494 -0.268) 3.492 3.553 ( 3.046 0.761 -2.934) 4.297 3.606 ( -3.238 2.092 -2.720) 4.718 3.648 ( -3.214 -1.781 2.198) 4.281 3.704 ( -3.547 -0.893 0.202) 3.663 3.853 ( 0.538 0.237 3.746) 3.792 3.884 ( 0.718 -0.532 1.923) 2.121 3.969 ( -2.468 0.319 6.804) 7.245 4.019 ( -3.052 -2.448 4.165) 5.715 4.186 ( 7.900 6.068 -0.441) 9.971 4.288 ( 7.505 0.814 -5.736) 9.481 4.364 ( -1.393 8.381 1.570) 8.640 4.442 ( -2.241 8.187 -1.087) 8.557 4.478 ( 6.277 6.129 2.216) 9.048 4.547 ( 3.524 6.293 -1.416) 7.350 4.704 ( -2.797 6.395 -0.892) 7.036 4.750 ( -3.224 3.537 -1.871) 5.138 5.272 ( 1.425 0.030 0.933) 1.704 5.300 ( 0.131 -0.324 -0.231) 0.419 5.327 ( -1.076 3.319 0.191) 3.495 5.352 ( -1.646 1.549 -0.925) 2.442 5.565 ( -0.069 -0.508 0.484) 0.705 5.572 ( -0.415 -1.333 0.460) 1.470 5.637 ( 1.383 -4.494 1.220) 4.858 5.691 ( -0.895 -5.828 -0.909) 5.966 6.169 ( 0.816 -1.768 0.462) 2.001 6.194 ( 0.147 -2.419 -0.432) 2.461 6.214 ( 0.617 -3.585 0.408) 3.660 6.251 ( -0.545 -4.707 -1.013) 4.845 6.938 ( -0.125 4.859 -0.139) 4.863 6.944 ( -0.184 4.821 -0.596) 4.861 6.979 ( -0.135 3.155 0.960) 3.300 6.996 ( -0.920 2.707 -0.010) 2.859 7.084 ( 3.745 4.662 0.675) 6.018 7.117 ( 4.143 3.430 -0.780) 5.435 7.250 ( -3.002 4.904 -0.840) 5.810 7.253 ( -1.819 4.294 -0.909) 4.751 7.379 ( 0.216 -0.554 1.291) 1.421 7.424 ( -1.924 -0.996 1.420) 2.590 7.453 ( -0.136 -3.216 -1.776) 3.676 7.470 ( -1.117 -3.241 -0.725) 3.503 7.735 ( 1.078 1.807 0.783) 2.244 7.749 ( 1.221 1.309 -0.407) 1.836 7.803 ( 0.072 -1.212 2.198) 2.512 7.855 ( -1.529 -2.705 -0.062) 3.108 8.207 ( 1.499 2.565 0.634) 3.038 8.257 ( 2.804 -0.366 -1.596) 3.247 8.301 ( -2.219 2.998 1.120) 3.894 8.385 ( -2.494 -1.705 -2.615) 3.996 8.717 ( 0.348 -0.798 0.926) 1.271 8.724 ( 0.121 -1.251 0.461) 1.339 8.770 ( 0.282 -3.216 0.057) 3.229 8.782 ( -0.208 -3.903 -0.355) 3.924 ======================= Grid point 92 (39/63) ======================= q-point: (-0.50 0.42 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.881 ( -1.512 7.339 -0.188) 7.495 1.881 ( 1.512 7.339 -0.188) 7.495 1.986 ( -1.192 2.796 -0.432) 3.070 1.986 ( 1.192 2.796 -0.432) 3.070 2.177 ( -2.282 7.732 1.445) 8.190 2.177 ( 2.282 7.732 1.445) 8.190 2.220 ( -2.197 5.949 1.090) 6.434 2.220 ( 2.197 5.949 1.090) 6.434 2.305 ( -1.829 4.692 -0.439) 5.055 2.305 ( 1.829 4.692 -0.439) 5.055 2.449 ( -2.265 1.123 -3.323) 4.175 2.449 ( 2.265 1.123 -3.323) 4.175 2.567 ( -2.590 3.383 1.217) 4.431 2.567 ( 2.590 3.383 1.217) 4.431 2.691 ( -4.219 0.364 2.913) 5.139 2.691 ( 4.219 0.364 2.913) 5.139 2.778 ( -1.762 1.849 -1.606) 3.017 2.778 ( 1.762 1.849 -1.606) 3.017 2.938 ( -1.315 3.971 -2.942) 5.114 2.938 ( 1.315 3.971 -2.942) 5.114 3.041 ( -3.622 -3.008 4.395) 6.440 3.041 ( 3.622 -3.008 4.395) 6.440 3.106 ( -1.502 2.213 0.648) 2.752 3.106 ( 1.502 2.213 0.648) 2.752 3.183 ( -2.232 -1.219 -0.705) 2.639 3.183 ( 2.232 -1.219 -0.705) 2.639 3.270 ( -2.396 0.913 -0.412) 2.597 3.270 ( 2.396 0.913 -0.412) 2.597 3.331 ( -1.855 1.509 -1.317) 2.730 3.331 ( 1.855 1.509 -1.317) 2.730 3.413 ( -2.148 -2.553 -4.555) 5.646 3.413 ( 2.148 -2.553 -4.555) 5.646 3.585 ( -0.359 3.084 -1.197) 3.327 3.585 ( 0.359 3.084 -1.197) 3.327 3.640 ( -2.563 -0.820 -0.618) 2.761 3.640 ( 2.563 -0.820 -0.618) 2.761 3.905 ( -3.581 -0.918 5.462) 6.596 3.905 ( 3.581 -0.918 5.462) 6.596 3.947 ( -4.068 -2.418 3.781) 6.057 3.947 ( 4.068 -2.418 3.781) 6.057 4.307 ( -4.389 8.097 0.939) 9.257 4.307 ( 4.389 8.097 0.939) 9.257 4.385 ( -3.354 4.463 -2.302) 6.039 4.385 ( 3.354 4.463 -2.302) 6.039 4.608 ( -2.510 7.689 -1.858) 8.299 4.608 ( 2.510 7.689 -1.858) 8.299 4.660 ( -3.368 3.931 -0.125) 5.178 4.660 ( 3.368 3.931 -0.125) 5.178 5.305 ( -0.332 1.658 -0.043) 1.691 5.305 ( 0.332 1.658 -0.043) 1.691 5.313 ( -1.348 0.413 0.111) 1.414 5.313 ( 1.348 0.413 0.111) 1.414 5.566 ( -0.183 -0.897 0.625) 1.108 5.566 ( 0.183 -0.897 0.625) 1.108 5.667 ( -1.482 -5.306 -0.067) 5.509 5.667 ( 1.482 -5.306 -0.067) 5.509 6.187 ( -0.786 -2.241 0.275) 2.391 6.187 ( 0.786 -2.241 0.275) 2.391 6.234 ( -1.106 -4.087 -0.557) 4.270 6.234 ( 1.106 -4.087 -0.557) 4.270 6.939 ( -0.213 5.083 -0.324) 5.097 6.939 ( 0.213 5.083 -0.324) 5.097 6.983 ( -0.463 2.768 0.336) 2.826 6.983 ( 0.463 2.768 0.336) 2.826 7.170 ( -4.613 4.732 0.270) 6.614 7.170 ( 4.613 4.732 0.270) 6.614 7.199 ( -3.727 3.650 -0.973) 5.307 7.199 ( 3.727 3.650 -0.973) 5.307 7.391 ( -1.140 -0.892 1.394) 2.010 7.391 ( 1.140 -0.892 1.394) 2.010 7.454 ( -0.404 -3.239 -1.385) 3.546 7.454 ( 0.404 -3.239 -1.385) 3.546 7.755 ( -0.690 1.598 0.032) 1.740 7.755 ( 0.690 1.598 0.032) 1.740 7.821 ( -1.709 -1.588 1.188) 2.617 7.821 ( 1.709 -1.588 1.188) 2.617 8.250 ( -2.699 2.927 0.983) 4.101 8.250 ( 2.700 2.927 0.983) 4.101 8.323 ( -3.572 -1.288 -2.233) 4.405 8.323 ( 3.572 -1.288 -2.233) 4.405 8.723 ( -0.231 -1.016 0.703) 1.257 8.723 ( 0.231 -1.016 0.703) 1.257 8.777 ( -0.351 -3.544 -0.156) 3.565 8.777 ( 0.351 -3.544 -0.156) 3.565 ======================= Grid point 95 (40/63) ======================= q-point: ( 0.00 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.989 ( 0.000 -0.846 -0.009) 0.846 1.989 ( 0.000 0.846 -0.009) 0.846 2.120 ( 0.000 -1.752 -3.156) 3.610 2.120 ( 0.000 1.752 -3.156) 3.610 2.213 ( 0.000 -4.935 4.708) 6.820 2.213 ( 0.000 4.935 4.708) 6.820 2.239 ( 0.000 -0.858 1.179) 1.458 2.239 ( 0.000 0.858 1.179) 1.458 2.303 ( 0.000 -2.087 0.400) 2.125 2.303 ( 0.000 2.087 0.400) 2.125 2.460 ( 0.000 -0.461 -4.000) 4.027 2.460 ( 0.000 0.461 -4.000) 4.027 2.511 ( 0.000 -0.504 0.432) 0.663 2.511 ( 0.000 0.504 0.432) 0.663 2.653 ( 0.000 -5.212 -2.994) 6.010 2.653 ( 0.000 5.212 -2.994) 6.010 2.843 ( 0.000 -3.116 6.005) 6.766 2.843 ( 0.000 3.116 6.005) 6.766 2.892 ( 0.000 -5.230 1.936) 5.577 2.892 ( 0.000 5.230 1.936) 5.577 3.036 ( 0.000 -1.699 -0.473) 1.763 3.036 ( 0.000 1.699 -0.473) 1.763 3.133 ( 0.000 -6.249 -5.671) 8.438 3.133 ( 0.000 6.249 -5.671) 8.438 3.214 ( 0.000 -5.950 -1.114) 6.053 3.214 ( 0.000 5.950 -1.114) 6.053 3.288 ( 0.000 -2.413 0.618) 2.490 3.288 ( 0.000 2.413 0.618) 2.490 3.352 ( 0.000 -1.567 -2.249) 2.741 3.352 ( 0.000 1.567 -2.249) 2.741 3.503 ( 0.000 -1.216 -1.920) 2.273 3.503 ( 0.000 1.216 -1.920) 2.273 3.579 ( 0.000 -4.807 4.538) 6.610 3.579 ( 0.000 4.807 4.538) 6.610 3.726 ( 0.000 -2.677 -0.054) 2.678 3.726 ( 0.000 2.677 -0.054) 2.678 3.900 ( 0.000 -1.482 0.194) 1.495 3.900 ( 0.000 1.482 0.194) 1.495 4.028 ( 0.000 -0.608 4.251) 4.295 4.028 ( 0.000 0.608 4.251) 4.295 4.136 ( 0.000 -2.138 -2.490) 3.282 4.136 ( 0.000 2.138 -2.490) 3.282 4.462 ( 0.000 -1.101 3.805) 3.961 4.462 ( 0.000 1.101 3.805) 3.961 4.568 ( 0.000 -0.555 -1.843) 1.925 4.568 ( 0.000 0.555 -1.843) 1.925 4.804 ( 0.000 -0.959 -2.439) 2.621 4.804 ( 0.000 0.959 -2.439) 2.621 5.270 ( 0.000 -1.453 1.113) 1.830 5.270 ( 0.000 1.453 1.113) 1.830 5.390 ( 0.000 -0.548 -0.841) 1.004 5.390 ( 0.000 0.548 -0.841) 1.004 5.569 ( 0.000 -0.815 0.790) 1.135 5.569 ( 0.000 0.815 0.790) 1.135 5.606 ( 0.000 -3.429 -0.236) 3.437 5.606 ( 0.000 3.429 -0.236) 3.437 6.157 ( 0.000 -1.022 0.004) 1.022 6.157 ( 0.000 1.022 0.004) 1.022 6.190 ( 0.000 -1.503 -0.361) 1.545 6.190 ( 0.000 1.503 -0.361) 1.545 6.987 ( 0.000 -0.080 0.088) 0.119 6.987 ( 0.000 0.080 0.088) 0.119 7.030 ( 0.000 -0.737 0.157) 0.754 7.030 ( 0.000 0.737 0.157) 0.754 7.095 ( 0.000 -0.493 0.024) 0.494 7.095 ( 0.000 0.493 0.024) 0.494 7.336 ( 0.000 -0.707 -2.661) 2.754 7.336 ( 0.000 0.707 -2.661) 2.754 7.387 ( 0.000 -2.357 0.144) 2.362 7.387 ( 0.000 2.357 0.144) 2.362 7.440 ( 0.000 -0.837 1.502) 1.719 7.440 ( 0.000 0.837 1.502) 1.719 7.744 ( 0.000 -0.064 1.386) 1.388 7.744 ( 0.000 0.064 1.386) 1.388 7.816 ( 0.000 -2.164 -0.373) 2.196 7.816 ( 0.000 2.164 -0.373) 2.196 8.221 ( 0.000 -0.814 -0.122) 0.823 8.221 ( 0.000 0.814 -0.122) 0.823 8.372 ( 0.000 -2.103 -0.509) 2.164 8.372 ( 0.000 2.103 -0.509) 2.164 8.718 ( 0.000 -0.022 -0.157) 0.159 8.718 ( 0.000 0.022 -0.157) 0.159 8.730 ( 0.000 -0.601 0.379) 0.711 8.730 ( 0.000 0.601 0.379) 0.711 ======================= Grid point 97 (41/63) ======================= q-point: ( 0.25 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 56 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.972 ( -1.015 -2.002 1.359) 2.624 1.972 ( -1.015 2.002 1.359) 2.624 2.048 ( -4.681 -1.484 0.398) 4.927 2.048 ( -4.681 1.484 0.398) 4.927 2.217 ( 2.009 -2.727 0.028) 3.387 2.217 ( 2.009 2.727 0.028) 3.387 2.290 ( 2.204 -1.152 3.024) 3.915 2.290 ( 2.204 1.152 3.024) 3.915 2.358 ( 2.305 -5.057 -5.312) 7.688 2.358 ( 2.305 5.057 -5.312) 7.688 2.444 ( -1.723 -3.953 -3.986) 5.873 2.444 ( -1.723 3.953 -3.986) 5.873 2.542 ( 4.098 -1.865 2.519) 5.160 2.542 ( 4.098 1.865 2.519) 5.160 2.667 ( 0.666 -4.484 -0.954) 4.633 2.667 ( 0.666 4.484 -0.954) 4.633 2.833 ( 0.657 -5.411 4.772) 7.245 2.833 ( 0.657 5.411 4.772) 7.245 2.910 ( 1.133 -5.944 2.698) 6.625 2.910 ( 1.133 5.944 2.698) 6.625 3.029 ( -0.348 -3.830 -0.993) 3.972 3.029 ( -0.348 3.830 -0.993) 3.972 3.155 ( -0.192 -1.777 -3.129) 3.604 3.155 ( -0.192 1.777 -3.129) 3.604 3.189 ( -1.297 -2.964 -2.005) 3.807 3.189 ( -1.297 2.964 -2.005) 3.807 3.271 ( -1.339 -2.203 0.594) 2.645 3.271 ( -1.339 2.203 0.594) 2.645 3.351 ( 0.067 -1.395 -2.710) 3.049 3.351 ( 0.067 1.395 -2.710) 3.049 3.470 ( -4.752 -1.921 -0.213) 5.130 3.470 ( -4.752 1.921 -0.213) 5.130 3.577 ( 1.176 -2.090 -0.281) 2.414 3.577 ( 1.176 2.090 -0.281) 2.414 3.684 ( -3.375 -2.214 -1.799) 4.419 3.684 ( -3.375 2.214 -1.799) 4.419 3.865 ( -0.246 -1.071 3.489) 3.658 3.865 ( -0.246 1.071 3.489) 3.658 3.970 ( -3.436 -1.356 6.770) 7.712 3.970 ( -3.436 1.356 6.770) 7.712 4.275 ( 8.429 -2.535 -4.532) 9.900 4.275 ( 8.429 2.535 -4.532) 9.900 4.471 ( -0.841 -2.344 3.209) 4.062 4.471 ( -0.841 2.344 3.209) 4.062 4.593 ( 3.740 -2.166 -1.283) 4.509 4.593 ( 3.740 2.166 -1.283) 4.509 4.777 ( -2.795 -0.990 -1.847) 3.494 4.777 ( -2.795 0.990 -1.847) 3.494 5.283 ( 1.336 -1.018 0.804) 1.862 5.283 ( 1.336 1.018 0.804) 1.862 5.368 ( -2.043 -0.496 -0.610) 2.189 5.368 ( -2.043 0.496 -0.610) 2.189 5.573 ( 0.450 -1.591 0.628) 1.769 5.573 ( 0.450 1.591 0.628) 1.769 5.600 ( -0.594 -3.252 -0.099) 3.308 5.600 ( -0.594 3.252 -0.099) 3.308 6.164 ( 0.696 -1.120 -0.045) 1.320 6.164 ( 0.696 1.120 -0.045) 1.320 6.188 ( -0.247 -1.447 -0.301) 1.498 6.188 ( -0.247 1.447 -0.301) 1.498 6.990 ( 0.354 -0.370 0.061) 0.516 6.990 ( 0.354 0.370 0.061) 0.516 7.014 ( -0.975 -0.695 0.109) 1.202 7.014 ( -0.975 0.695 0.109) 1.202 7.143 ( 3.967 -1.027 -0.099) 4.099 7.143 ( 3.967 1.027 -0.099) 4.099 7.310 ( -2.834 -0.062 -1.926) 3.427 7.310 ( -2.834 0.062 -1.926) 3.427 7.388 ( 0.168 -2.227 0.120) 2.237 7.388 ( 0.168 2.227 0.120) 2.237 7.419 ( -1.573 -1.343 1.035) 2.313 7.419 ( -1.573 1.343 1.035) 2.313 7.761 ( 1.443 -0.553 1.096) 1.894 7.761 ( 1.443 0.553 1.096) 1.894 7.809 ( -0.683 -1.863 -0.102) 1.987 7.809 ( -0.683 1.863 -0.102) 1.987 8.242 ( 2.013 -1.216 -0.216) 2.361 8.242 ( 2.013 1.216 -0.216) 2.361 8.348 ( -2.293 -2.052 -0.491) 3.116 8.348 ( -2.293 2.052 -0.491) 3.116 8.721 ( 0.332 -0.197 -0.061) 0.391 8.721 ( 0.332 0.197 -0.061) 0.391 8.730 ( -0.045 -0.496 0.305) 0.585 8.730 ( -0.045 0.497 0.305) 0.585 ======================= Grid point 99 (42/63) ======================= q-point: (-0.50 -0.50 0.25) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.979 ( -1.979 -2.922 1.916) 4.016 1.979 ( 1.801 -2.893 1.916) 3.910 1.979 ( -1.801 2.893 1.916) 3.910 1.979 ( 1.979 2.922 1.916) 4.016 2.277 ( -3.108 -2.644 -0.254) 4.088 2.277 ( 2.705 -2.531 -0.254) 3.713 2.277 ( -2.705 2.531 -0.254) 3.713 2.277 ( 3.108 2.644 -0.254) 4.088 2.397 ( -2.155 -5.488 -4.613) 7.486 2.397 ( 1.567 -5.438 -4.613) 7.301 2.397 ( -1.567 5.438 -4.613) 7.301 2.397 ( 2.155 5.488 -4.613) 7.486 2.635 ( -2.959 -4.388 1.579) 5.523 2.635 ( 0.515 -4.139 1.579) 4.459 2.635 ( -0.515 4.139 1.579) 4.459 2.635 ( 2.959 4.388 1.579) 5.523 2.900 ( -3.414 -8.415 4.377) 10.081 2.900 ( 3.402 -8.414 4.377) 10.076 2.900 ( -3.402 8.414 4.377) 10.076 2.900 ( 3.414 8.415 4.377) 10.081 3.057 ( -4.496 -5.268 -1.433) 7.073 3.057 ( 3.362 -5.053 -1.433) 6.236 3.057 ( -3.362 5.053 -1.433) 6.236 3.057 ( 4.496 5.268 -1.433) 7.073 3.232 ( -2.837 -4.068 -1.532) 5.191 3.232 ( 2.827 -4.066 -1.532) 5.184 3.232 ( -2.827 4.066 -1.532) 5.184 3.232 ( 2.837 4.068 -1.532) 5.191 3.376 ( -3.145 -2.159 -2.433) 4.524 3.376 ( 2.797 -2.036 -2.433) 4.229 3.376 ( -2.797 2.036 -2.433) 4.229 3.376 ( 3.145 2.159 -2.433) 4.524 3.623 ( -2.694 -0.848 -1.302) 3.110 3.623 ( -2.136 -0.211 -1.302) 2.510 3.623 ( 2.136 0.211 -1.302) 2.510 3.623 ( 2.694 0.848 -1.302) 3.110 3.902 ( -3.259 -1.321 5.668) 6.670 3.902 ( -3.064 1.199 5.668) 6.553 3.902 ( 3.064 -1.199 5.668) 6.553 3.902 ( 3.259 1.321 5.668) 6.670 4.408 ( -5.114 -2.071 -1.391) 5.690 4.408 ( -3.173 0.519 -1.391) 3.503 4.408 ( 3.173 -0.519 -1.391) 3.503 4.408 ( 5.114 2.071 -1.391) 5.690 4.696 ( -5.234 -0.654 -0.592) 5.308 4.696 ( -5.074 0.122 -0.592) 5.110 4.696 ( 5.074 -0.122 -0.592) 5.110 4.696 ( 5.234 0.654 -0.592) 5.308 5.321 ( -2.446 -0.085 0.056) 2.448 5.321 ( -2.446 0.085 0.056) 2.448 5.321 ( 2.446 -0.085 0.056) 2.448 5.321 ( 2.446 0.085 0.056) 2.448 5.586 ( -0.729 -2.818 0.250) 2.922 5.586 ( 0.702 -2.816 0.250) 2.913 5.586 ( -0.702 2.816 0.250) 2.913 5.586 ( 0.729 2.818 0.250) 2.922 6.179 ( -0.639 -1.380 -0.168) 1.530 6.179 ( 0.599 -1.375 -0.168) 1.510 6.179 ( -0.599 1.375 -0.168) 1.510 6.179 ( 0.639 1.380 -0.168) 1.530 6.999 ( -0.391 -1.078 0.050) 1.148 6.999 ( 0.186 -1.064 0.050) 1.081 6.999 ( -0.186 1.064 0.050) 1.081 6.999 ( 0.391 1.078 0.050) 1.148 7.231 ( -4.734 -0.964 -0.634) 4.872 7.231 ( -4.683 0.899 -0.634) 4.810 7.231 ( 4.683 -0.899 -0.634) 4.810 7.231 ( 4.734 0.964 -0.634) 4.872 7.396 ( -0.709 -1.979 0.247) 2.117 7.396 ( 0.708 -1.979 0.247) 2.117 7.396 ( -0.708 1.979 0.247) 2.117 7.396 ( 0.709 1.979 0.247) 2.117 7.789 ( -1.069 -1.709 0.497) 2.076 7.789 ( 0.526 -1.645 0.497) 1.797 7.789 ( -0.526 1.645 0.497) 1.797 7.789 ( 1.069 1.709 0.497) 2.076 8.293 ( -3.009 -1.783 -0.390) 3.519 8.293 ( 2.714 -1.660 -0.390) 3.206 8.293 ( -2.714 1.660 -0.390) 3.206 8.293 ( 3.009 1.783 -0.390) 3.519 8.728 ( -0.074 -1.441 0.132) 1.449 8.728 ( 0.036 -1.441 0.132) 1.447 8.728 ( -0.036 1.441 0.132) 1.447 8.728 ( 0.074 1.441 0.132) 1.449 ======================= Grid point 130 (43/63) ======================= q-point: ( 0.00 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.848 ( 0.000 0.000 -19.988) 19.988 0.848 ( 0.000 0.000 19.988) 19.988 0.996 ( 0.000 0.000 -24.743) 24.743 0.996 ( 0.000 0.000 24.743) 24.743 1.402 ( 0.000 0.000 -31.484) 31.484 1.402 ( 0.000 0.000 31.484) 31.484 1.574 ( 0.000 0.000 -4.622) 4.622 1.574 ( 0.000 0.000 4.622) 4.622 1.584 ( 0.000 0.000 -3.919) 3.919 1.584 ( 0.000 0.000 3.919) 3.919 1.765 ( 0.000 0.000 -6.617) 6.617 1.765 ( 0.000 0.000 6.617) 6.617 2.122 ( 0.000 0.000 -13.234) 13.234 2.122 ( 0.000 0.000 13.234) 13.234 2.394 ( 0.000 0.000 -6.568) 6.568 2.394 ( 0.000 0.000 6.568) 6.568 2.555 ( 0.000 0.000 -6.121) 6.121 2.555 ( 0.000 0.000 6.121) 6.121 2.659 ( 0.000 0.000 -4.050) 4.050 2.659 ( 0.000 0.000 4.050) 4.050 2.787 ( 0.000 0.000 -0.142) 0.142 2.787 ( 0.000 0.000 0.142) 0.142 2.812 ( 0.000 0.000 -1.974) 1.974 2.812 ( 0.000 0.000 1.974) 1.974 3.060 ( 0.000 0.000 -6.391) 6.391 3.060 ( 0.000 0.000 6.391) 6.391 3.079 ( 0.000 0.000 -2.357) 2.357 3.079 ( 0.000 0.000 2.357) 2.357 3.230 ( 0.000 0.000 -11.477) 11.477 3.230 ( 0.000 0.000 11.477) 11.477 3.346 ( 0.000 0.000 -0.576) 0.576 3.346 ( 0.000 0.000 0.576) 0.576 3.403 ( 0.000 0.000 -1.112) 1.112 3.403 ( 0.000 0.000 1.112) 1.112 3.411 ( 0.000 0.000 -3.633) 3.633 3.411 ( 0.000 0.000 3.633) 3.633 3.432 ( 0.000 0.000 -7.234) 7.234 3.432 ( 0.000 0.000 7.234) 7.234 3.513 ( 0.000 0.000 -2.006) 2.006 3.513 ( 0.000 0.000 2.006) 2.006 3.875 ( 0.000 0.000 -15.226) 15.226 3.875 ( 0.000 0.000 15.226) 15.226 4.141 ( 0.000 0.000 -9.593) 9.593 4.141 ( 0.000 0.000 9.593) 9.593 4.385 ( 0.000 0.000 -5.732) 5.732 4.385 ( 0.000 0.000 5.732) 5.732 4.615 ( 0.000 0.000 -2.218) 2.218 4.615 ( 0.000 0.000 2.218) 2.218 5.395 ( 0.000 0.000 -0.133) 0.133 5.395 ( 0.000 0.000 0.133) 0.133 5.460 ( 0.000 0.000 -0.338) 0.338 5.460 ( 0.000 0.000 0.338) 0.338 6.066 ( 0.000 0.000 -0.218) 0.218 6.066 ( 0.000 0.000 0.218) 0.218 6.083 ( 0.000 0.000 -0.098) 0.098 6.083 ( 0.000 0.000 0.098) 0.098 6.232 ( 0.000 0.000 -3.186) 3.186 6.232 ( 0.000 0.000 3.186) 3.186 6.304 ( 0.000 0.000 -0.474) 0.474 6.304 ( 0.000 0.000 0.474) 0.474 6.365 ( 0.000 0.000 -1.132) 1.132 6.365 ( 0.000 0.000 1.132) 1.132 6.368 ( 0.000 0.000 -2.688) 2.688 6.368 ( 0.000 0.000 2.688) 2.688 6.600 ( 0.000 0.000 -3.002) 3.002 6.600 ( 0.000 0.000 3.002) 3.002 6.962 ( 0.000 0.000 -1.216) 1.216 6.962 ( 0.000 0.000 1.216) 1.216 7.199 ( 0.000 0.000 -0.588) 0.588 7.199 ( 0.000 0.000 0.588) 0.588 7.273 ( 0.000 0.000 -0.619) 0.619 7.273 ( 0.000 0.000 0.619) 0.619 7.647 ( 0.000 0.000 -6.215) 6.215 7.647 ( 0.000 0.000 6.215) 6.215 7.891 ( 0.000 0.000 -4.854) 4.854 7.891 ( 0.000 0.000 4.854) 4.854 8.016 ( 0.000 0.000 -2.669) 2.669 8.016 ( 0.000 0.000 2.669) 2.669 8.406 ( 0.000 0.000 -4.362) 4.362 8.406 ( 0.000 0.000 4.362) 4.362 9.183 ( 0.000 0.000 -0.039) 0.039 9.183 ( 0.000 0.000 0.039) 0.039 9.319 ( 0.000 0.000 -0.617) 0.617 9.319 ( 0.000 0.000 0.617) 0.617 ======================= Grid point 132 (44/63) ======================= q-point: ( 0.25 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.809 ( 2.483 0.000 -16.430) 16.616 0.809 ( 2.483 0.000 16.430) 16.616 1.084 ( 8.190 0.000 -21.110) 22.643 1.084 ( 8.190 0.000 21.110) 22.643 1.365 ( -15.494 0.000 -11.632) 19.374 1.365 ( -15.494 0.000 11.632) 19.374 1.495 ( -7.467 0.000 -8.059) 10.986 1.495 ( -7.467 0.000 8.059) 10.986 1.638 ( 12.140 0.000 -19.674) 23.118 1.638 ( 12.140 0.000 19.674) 23.118 1.866 ( 11.600 0.000 -2.076) 11.784 1.866 ( 11.600 0.000 2.076) 11.784 2.193 ( 4.500 0.000 -9.424) 10.443 2.193 ( 4.500 0.000 9.424) 10.443 2.397 ( 0.275 0.000 -5.414) 5.421 2.397 ( 0.275 0.000 5.414) 5.421 2.556 ( 0.044 0.000 -5.203) 5.203 2.556 ( 0.044 0.000 5.203) 5.203 2.596 ( -6.895 0.000 -5.662) 8.922 2.596 ( -6.895 0.000 5.662) 8.922 2.796 ( 0.089 0.000 -2.659) 2.661 2.796 ( 0.089 0.000 2.659) 2.661 2.831 ( 1.599 0.000 -1.471) 2.173 2.831 ( 1.599 0.000 1.471) 2.173 2.981 ( -5.106 0.000 -1.696) 5.380 2.981 ( -5.106 0.000 1.696) 5.380 3.064 ( -1.300 0.000 -1.786) 2.209 3.064 ( -1.300 0.000 1.786) 2.209 3.188 ( -10.753 0.000 -5.484) 12.070 3.188 ( -10.753 0.000 5.484) 12.070 3.237 ( -3.800 0.000 -5.820) 6.951 3.237 ( -3.800 0.000 5.820) 6.951 3.352 ( 0.497 0.000 -0.568) 0.755 3.352 ( 0.497 0.000 0.568) 0.755 3.400 ( -0.210 0.000 -0.921) 0.945 3.400 ( -0.210 0.000 0.921) 0.945 3.495 ( 5.083 0.000 -7.118) 8.746 3.495 ( 5.083 0.000 7.118) 8.746 3.555 ( 1.720 0.000 -2.449) 2.993 3.555 ( 1.720 0.000 2.449) 2.993 3.836 ( -3.128 0.000 -9.266) 9.779 3.836 ( -3.128 0.000 9.266) 9.779 4.250 ( 5.099 0.000 -2.842) 5.838 4.250 ( 5.099 0.000 2.842) 5.838 4.399 ( 2.586 0.000 -1.476) 2.978 4.399 ( 2.586 0.000 1.476) 2.978 4.622 ( 0.761 0.000 -3.602) 3.681 4.622 ( 0.761 0.000 3.602) 3.681 5.373 ( -1.714 0.000 -1.227) 2.108 5.373 ( -1.714 0.000 1.227) 2.108 5.461 ( 0.028 0.000 -0.563) 0.563 5.461 ( 0.028 0.000 0.563) 0.563 6.067 ( 0.035 0.000 -0.161) 0.165 6.067 ( 0.035 0.000 0.161) 0.165 6.082 ( -0.035 0.000 -0.078) 0.085 6.082 ( -0.035 0.000 0.078) 0.085 6.099 ( -7.498 0.000 -1.360) 7.621 6.099 ( -7.498 0.000 1.360) 7.621 6.305 ( 0.030 0.000 -0.347) 0.348 6.305 ( 0.030 0.000 0.347) 0.348 6.320 ( -2.580 0.000 -0.744) 2.685 6.320 ( -2.580 0.000 0.744) 2.685 6.364 ( -0.032 0.000 -0.809) 0.810 6.364 ( -0.032 0.000 0.809) 0.810 6.720 ( 5.401 0.000 -2.333) 5.884 6.720 ( 5.401 0.000 2.333) 5.884 7.053 ( 6.870 0.000 -1.567) 7.046 7.053 ( 6.870 0.000 1.567) 7.046 7.201 ( 0.240 0.000 -0.453) 0.512 7.201 ( 0.240 0.000 0.453) 0.512 7.270 ( -0.232 0.000 -0.474) 0.528 7.270 ( -0.232 0.000 0.474) 0.528 7.661 ( 1.343 0.000 -5.512) 5.674 7.661 ( 1.343 0.000 5.512) 5.674 7.890 ( -0.727 0.000 -3.702) 3.773 7.890 ( -0.727 0.000 3.702) 3.773 8.015 ( 0.408 0.000 -1.854) 1.898 8.015 ( 0.408 0.000 1.854) 1.898 8.402 ( -0.389 0.000 -3.755) 3.775 8.402 ( -0.389 0.000 3.755) 3.775 9.193 ( 0.950 0.000 -1.164) 1.503 9.193 ( 0.950 0.000 1.164) 1.503 9.287 ( -2.600 0.000 -1.974) 3.264 9.287 ( -2.600 0.000 1.974) 3.264 ======================= Grid point 134 (45/63) ======================= q-point: (-0.50 0.00 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 35 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.968 ( -0.000 0.000 -0.000) 0.000 0.968 ( -0.000 0.000 0.000) 0.000 1.074 ( 0.000 0.000 -0.000) 0.000 1.074 ( 0.000 0.000 0.000) 0.000 1.237 ( -0.000 0.000 -0.000) 0.000 1.237 ( 0.000 0.000 0.000) 0.000 1.351 ( 0.000 0.000 -0.000) 0.000 1.351 ( 0.000 0.000 0.000) 0.000 1.759 ( 0.000 0.000 -0.000) 0.000 1.759 ( 0.000 0.000 0.000) 0.000 2.095 ( 0.000 0.000 -0.000) 0.000 2.095 ( 0.000 0.000 0.000) 0.000 2.245 ( 0.000 0.000 -0.000) 0.000 2.245 ( 0.000 0.000 0.000) 0.000 2.401 ( 0.000 0.000 -0.000) 0.000 2.401 ( 0.000 0.000 0.000) 0.000 2.442 ( 0.000 0.000 -0.000) 0.000 2.442 ( 0.000 0.000 0.000) 0.000 2.556 ( 0.000 0.000 0.000) 0.000 2.556 ( 0.000 0.000 0.000) 0.000 2.780 ( 0.000 0.000 0.000) 0.000 2.780 ( 0.000 0.000 0.000) 0.000 2.852 ( 0.000 0.000 -0.000) 0.000 2.852 ( 0.000 0.000 0.000) 0.000 2.926 ( -0.000 0.000 -0.000) 0.000 2.926 ( -0.000 0.000 0.000) 0.000 3.046 ( 0.000 0.000 0.000) 0.000 3.046 ( 0.000 0.000 0.000) 0.000 3.066 ( 0.000 0.000 0.000) 0.000 3.066 ( 0.000 0.000 0.000) 0.000 3.210 ( 0.000 0.000 -0.000) 0.000 3.210 ( 0.000 0.000 0.000) 0.000 3.358 ( 0.000 0.000 -0.000) 0.000 3.358 ( 0.000 0.000 -0.000) 0.000 3.397 ( 0.000 0.000 0.000) 0.000 3.397 ( 0.000 0.000 0.000) 0.000 3.543 ( 0.000 0.000 -0.000) 0.000 3.543 ( 0.000 0.000 0.000) 0.000 3.589 ( 0.000 0.000 -0.000) 0.000 3.589 ( 0.000 0.000 0.000) 0.000 3.792 ( 0.000 0.000 0.000) 0.000 3.792 ( 0.000 0.000 0.000) 0.000 4.281 ( 0.000 0.000 0.000) 0.000 4.281 ( 0.000 0.000 0.000) 0.000 4.445 ( 0.000 0.000 0.000) 0.000 4.445 ( 0.000 0.000 0.000) 0.000 4.636 ( 0.000 0.000 -0.000) 0.000 4.636 ( 0.000 0.000 0.000) 0.000 5.352 ( 0.000 0.000 0.000) 0.000 5.352 ( 0.000 0.000 0.000) 0.000 5.461 ( 0.000 0.000 0.000) 0.000 5.461 ( 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 6.067 ( 0.000 0.000 0.000) 0.000 6.067 ( 0.000 0.000 0.000) 0.000 6.082 ( -0.000 0.000 0.000) 0.000 6.082 ( 0.000 0.000 0.000) 0.000 6.290 ( 0.000 0.000 0.000) 0.000 6.290 ( 0.000 0.000 0.000) 0.000 6.305 ( 0.000 0.000 0.000) 0.000 6.305 ( 0.000 0.000 0.000) 0.000 6.364 ( 0.000 0.000 -0.000) 0.000 6.364 ( 0.000 0.000 -0.000) 0.000 6.770 ( 0.000 0.000 -0.000) 0.000 6.770 ( 0.000 0.000 0.000) 0.000 7.130 ( 0.000 0.000 -0.000) 0.000 7.130 ( 0.000 0.000 0.000) 0.000 7.205 ( 0.000 0.000 0.000) 0.000 7.205 ( 0.000 0.000 0.000) 0.000 7.267 ( 0.000 0.000 -0.000) 0.000 7.267 ( 0.000 0.000 0.000) 0.000 7.682 ( 0.000 0.000 -0.000) 0.000 7.682 ( 0.000 0.000 0.000) 0.000 7.873 ( 0.000 0.000 -0.000) 0.000 7.873 ( 0.000 0.000 0.000) 0.000 8.026 ( 0.000 0.000 -0.000) 0.000 8.026 ( 0.000 0.000 0.000) 0.000 8.396 ( 0.000 0.000 -0.000) 0.000 8.396 ( 0.000 0.000 0.000) 0.000 9.211 ( 0.000 0.000 0.000) 0.000 9.211 ( -0.000 0.000 0.000) 0.000 9.249 ( 0.000 0.000 -0.000) 0.000 9.249 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 140 (46/63) ======================= q-point: ( 0.00 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.905 ( 0.000 6.717 -4.453) 8.059 0.905 ( 0.000 6.717 4.453) 8.059 1.023 ( 0.000 6.397 -10.831) 12.579 1.023 ( 0.000 6.397 10.831) 12.579 1.590 ( 0.000 5.147 -3.122) 6.020 1.590 ( 0.000 5.147 3.122) 6.020 1.679 ( 0.000 14.707 -10.095) 17.838 1.679 ( 0.000 14.707 10.095) 17.838 1.712 ( 0.000 13.079 -2.103) 13.247 1.712 ( 0.000 13.079 2.103) 13.247 1.810 ( 0.000 8.395 -2.497) 8.758 1.810 ( 0.000 8.395 2.497) 8.758 2.092 ( 0.000 -1.432 -12.560) 12.641 2.092 ( 0.000 -1.432 12.560) 12.641 2.430 ( 0.000 -7.361 -2.963) 7.935 2.430 ( 0.000 -7.361 2.963) 7.935 2.499 ( 0.000 7.444 -4.131) 8.513 2.499 ( 0.000 7.444 4.131) 8.513 2.722 ( 0.000 5.505 -5.087) 7.496 2.722 ( 0.000 5.505 5.087) 7.496 2.761 ( 0.000 -0.904 -4.316) 4.410 2.761 ( 0.000 -0.904 4.316) 4.410 2.910 ( 0.000 5.531 -4.774) 7.306 2.910 ( 0.000 5.531 4.774) 7.306 3.036 ( 0.000 -0.105 -3.938) 3.939 3.036 ( 0.000 -0.105 3.938) 3.939 3.128 ( 0.000 3.557 -1.272) 3.777 3.128 ( 0.000 3.557 1.272) 3.777 3.199 ( 0.000 -2.458 -8.614) 8.958 3.199 ( 0.000 -2.458 8.614) 8.958 3.327 ( 0.000 -1.315 -4.519) 4.706 3.327 ( 0.000 -1.315 4.519) 4.706 3.376 ( 0.000 2.619 -1.226) 2.892 3.376 ( 0.000 2.619 1.226) 2.892 3.437 ( 0.000 0.485 -0.844) 0.974 3.437 ( 0.000 0.485 0.844) 0.974 3.540 ( 0.000 4.374 -0.287) 4.384 3.540 ( 0.000 4.374 0.287) 4.384 3.642 ( 0.000 14.111 -4.862) 14.925 3.642 ( 0.000 14.111 4.862) 14.925 3.870 ( 0.000 0.047 -13.962) 13.962 3.870 ( 0.000 0.047 13.962) 13.962 4.106 ( 0.000 -2.419 -7.385) 7.771 4.106 ( 0.000 -2.419 7.385) 7.771 4.343 ( 0.000 -3.902 -5.234) 6.529 4.343 ( 0.000 -3.902 5.234) 6.529 4.569 ( 0.000 -4.436 -2.488) 5.086 4.569 ( 0.000 -4.436 2.488) 5.086 5.333 ( 0.000 -4.677 -2.663) 5.382 5.333 ( 0.000 -4.677 2.663) 5.382 5.436 ( 0.000 -1.842 -0.025) 1.842 5.436 ( 0.000 -1.842 0.025) 1.842 5.977 ( 0.000 -7.588 -1.227) 7.687 5.977 ( 0.000 -7.588 1.227) 7.687 6.166 ( 0.000 7.550 -0.364) 7.559 6.166 ( 0.000 7.550 0.364) 7.559 6.177 ( 0.000 -0.011 -0.487) 0.487 6.177 ( 0.000 -0.011 0.487) 0.487 6.350 ( 0.000 3.958 -1.244) 4.149 6.350 ( 0.000 3.958 1.244) 4.149 6.406 ( 0.000 6.130 -0.171) 6.132 6.406 ( 0.000 6.130 0.171) 6.132 6.475 ( 0.000 0.232 -4.518) 4.524 6.475 ( 0.000 0.232 4.518) 4.524 6.665 ( 0.000 7.175 -3.229) 7.868 6.665 ( 0.000 7.175 3.229) 7.868 6.859 ( 0.000 -5.079 -0.638) 5.118 6.859 ( 0.000 -5.079 0.638) 5.118 7.343 ( 0.000 6.060 -0.130) 6.061 7.343 ( 0.000 6.060 0.130) 6.061 7.432 ( 0.000 10.998 -3.528) 11.549 7.432 ( 0.000 10.998 3.528) 11.549 7.694 ( 0.000 7.556 -3.552) 8.349 7.694 ( 0.000 7.556 3.552) 8.349 7.879 ( 0.000 -1.108 -3.885) 4.040 7.879 ( 0.000 -1.108 3.885) 4.040 7.992 ( 0.000 -1.529 -1.565) 2.188 7.992 ( 0.000 -1.529 1.565) 2.188 8.347 ( 0.000 -5.620 -4.252) 7.048 8.347 ( 0.000 -5.620 4.252) 7.048 9.141 ( 0.000 -4.289 -0.422) 4.310 9.141 ( 0.000 -4.289 0.422) 4.310 9.230 ( 0.000 -7.429 -2.541) 7.852 9.230 ( 0.000 -7.429 2.541) 7.852 ======================= Grid point 142 (47/63) ======================= q-point: ( 0.25 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 0.907 ( 3.375 10.060 -11.071) 15.335 0.907 ( 3.375 10.060 11.071) 15.335 1.101 ( 6.624 3.136 -19.514) 20.845 1.101 ( 6.624 3.136 19.514) 20.845 1.469 ( -12.277 8.295 -4.894) 15.604 1.469 ( -12.277 8.295 4.894) 15.604 1.606 ( -9.113 10.760 -6.867) 15.684 1.606 ( -9.113 10.760 6.867) 15.684 1.755 ( 6.813 8.170 -12.557) 16.457 1.755 ( 6.813 8.170 12.557) 16.457 1.928 ( 11.399 8.667 -5.836) 15.463 1.928 ( 11.399 8.667 5.836) 15.463 2.162 ( 4.939 -0.563 -8.660) 9.985 2.162 ( 4.939 -0.563 8.660) 9.985 2.417 ( -2.021 -3.503 -0.270) 4.053 2.417 ( -2.021 -3.503 0.270) 4.053 2.542 ( 3.920 7.224 -2.372) 8.554 2.542 ( 3.920 7.224 2.372) 8.554 2.680 ( -3.304 5.163 -4.133) 7.393 2.680 ( -3.304 5.163 4.133) 7.393 2.773 ( 0.519 -0.099 -2.640) 2.693 2.773 ( 0.519 -0.099 2.640) 2.693 2.932 ( 1.498 6.197 -4.067) 7.562 2.932 ( 1.498 6.197 4.067) 7.562 2.971 ( -4.922 0.430 -1.589) 5.190 2.971 ( -4.922 0.430 1.589) 5.190 3.095 ( -3.077 1.972 -0.906) 3.765 3.095 ( -3.077 1.972 0.906) 3.765 3.186 ( -2.798 -0.267 -2.108) 3.514 3.186 ( -2.798 -0.267 2.108) 3.514 3.239 ( -7.256 1.666 -8.304) 11.153 3.239 ( -7.256 1.666 8.304) 11.153 3.369 ( 0.818 0.546 -1.245) 1.586 3.369 ( 0.818 0.546 1.245) 1.586 3.448 ( -2.812 3.779 -2.304) 5.243 3.448 ( -2.812 3.779 2.304) 5.243 3.522 ( 4.068 2.522 -4.076) 6.286 3.522 ( 4.068 2.522 4.076) 6.286 3.623 ( -0.603 7.942 -1.065) 8.036 3.623 ( -0.603 7.942 1.065) 8.036 3.835 ( -2.844 0.488 -8.379) 8.862 3.835 ( -2.844 0.488 8.379) 8.862 4.236 ( 6.437 -0.771 -4.478) 7.879 4.236 ( 6.437 -0.771 4.478) 7.879 4.359 ( 2.923 -3.561 -0.781) 4.673 4.359 ( 2.923 -3.561 0.781) 4.673 4.569 ( -0.032 -4.998 -3.763) 6.256 4.569 ( -0.032 -4.998 3.763) 6.256 5.324 ( -0.656 -3.772 -2.302) 4.467 5.324 ( -0.656 -3.772 2.302) 4.467 5.436 ( -0.007 -1.996 -0.345) 2.026 5.436 ( -0.007 -1.996 0.345) 2.026 5.965 ( -0.792 -6.378 -1.223) 6.543 5.965 ( -0.792 -6.378 1.223) 6.543 6.145 ( -1.897 2.114 -0.505) 2.885 6.145 ( -1.897 2.114 0.505) 2.885 6.173 ( 0.083 6.998 -0.686) 7.032 6.173 ( 0.083 6.998 0.686) 7.032 6.327 ( -1.823 3.548 -0.570) 4.029 6.327 ( -1.823 3.548 0.570) 4.029 6.408 ( 0.284 7.188 -0.487) 7.211 6.408 ( 0.284 7.188 0.487) 7.211 6.456 ( -1.047 5.997 -2.347) 6.524 6.456 ( -1.047 5.997 2.347) 6.524 6.710 ( 2.759 0.593 -2.173) 3.562 6.710 ( 2.759 0.593 2.173) 3.562 6.896 ( 2.851 -7.324 -0.752) 7.895 6.896 ( 2.851 -7.324 0.752) 7.895 7.340 ( -0.187 6.018 -0.105) 6.021 7.340 ( -0.187 6.018 0.105) 6.021 7.435 ( 0.140 10.051 -2.527) 10.365 7.435 ( 0.140 10.051 2.527) 10.365 7.701 ( 0.804 6.350 -4.352) 7.740 7.701 ( 0.804 6.350 4.352) 7.740 7.884 ( -0.170 -0.351 -2.353) 2.385 7.884 ( -0.170 -0.351 2.353) 2.385 7.988 ( 0.061 -2.101 -2.553) 3.307 7.988 ( 0.061 -2.101 2.553) 3.307 8.345 ( -0.248 -5.372 -3.618) 6.482 8.345 ( -0.248 -5.372 3.618) 6.482 9.146 ( 0.537 -4.614 -1.118) 4.778 9.146 ( 0.537 -4.614 1.118) 4.778 9.215 ( -1.261 -6.273 -2.890) 7.020 9.215 ( -1.261 -6.273 2.890) 7.020 ======================= Grid point 144 (48/63) ======================= q-point: (-0.50 0.08 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.040 ( -0.000 6.837 -0.000) 6.837 1.040 ( -0.000 6.837 0.000) 6.837 1.111 ( 0.000 5.241 -0.000) 5.241 1.111 ( 0.000 5.241 0.000) 5.241 1.404 ( 0.000 5.980 -0.000) 5.980 1.404 ( 0.000 5.980 0.000) 5.980 1.410 ( -0.000 14.136 -0.000) 14.136 1.410 ( -0.000 14.136 0.000) 14.136 1.826 ( 0.000 5.592 -0.000) 5.592 1.826 ( 0.000 5.592 0.000) 5.592 2.084 ( 0.000 -0.143 -0.000) 0.143 2.084 ( 0.000 -0.143 0.000) 0.143 2.285 ( -0.000 5.269 -0.000) 5.269 2.285 ( -0.000 5.269 0.000) 5.269 2.326 ( 0.000 -1.284 -0.000) 1.284 2.326 ( 0.000 -1.284 0.000) 1.284 2.605 ( 0.000 10.088 -0.000) 10.088 2.605 ( 0.000 10.088 0.000) 10.088 2.628 ( -0.000 6.291 -0.000) 6.291 2.628 ( 0.000 6.291 0.000) 6.291 2.773 ( 0.000 0.824 0.000) 0.824 2.773 ( 0.000 0.824 0.000) 0.824 2.886 ( 0.000 1.765 -0.000) 1.765 2.886 ( 0.000 1.765 0.000) 1.765 2.969 ( -0.000 5.714 -0.000) 5.714 2.969 ( -0.000 5.714 0.000) 5.714 3.030 ( 0.000 -1.020 -0.000) 1.020 3.030 ( 0.000 -1.020 0.000) 1.020 3.137 ( 0.000 5.367 0.000) 5.367 3.137 ( 0.000 5.367 0.000) 5.367 3.187 ( 0.000 -2.052 -0.000) 2.052 3.187 ( 0.000 -2.052 0.000) 2.052 3.393 ( 0.000 -0.180 0.000) 0.180 3.393 ( 0.000 -0.180 0.000) 0.180 3.405 ( 0.000 4.137 -0.000) 4.137 3.405 ( 0.000 4.137 0.000) 4.137 3.586 ( 0.000 0.232 -0.000) 0.232 3.586 ( 0.000 0.232 0.000) 0.232 3.614 ( 0.000 6.805 -0.000) 6.805 3.614 ( 0.000 6.805 0.000) 6.805 3.795 ( 0.000 0.982 0.000) 0.982 3.795 ( 0.000 0.982 0.000) 0.982 4.277 ( 0.000 -0.028 0.000) 0.028 4.277 ( 0.000 -0.028 0.000) 0.028 4.419 ( 0.000 -2.442 0.000) 2.442 4.419 ( 0.000 -2.442 0.000) 2.442 4.568 ( 0.000 -6.252 -0.000) 6.252 4.568 ( 0.000 -6.252 0.000) 6.252 5.316 ( 0.000 -2.904 0.000) 2.904 5.316 ( 0.000 -2.904 0.000) 2.904 5.436 ( 0.000 -2.124 0.000) 2.124 5.436 ( 0.000 -2.124 0.000) 2.124 5.958 ( 0.000 -5.146 0.000) 5.146 5.958 ( 0.000 -5.146 0.000) 5.146 6.122 ( 0.000 1.739 0.000) 1.739 6.122 ( 0.000 1.739 0.000) 1.739 6.175 ( 0.000 7.931 0.000) 7.931 6.175 ( 0.000 7.931 0.000) 7.931 6.306 ( 0.000 3.980 0.000) 3.980 6.306 ( 0.000 3.980 0.000) 3.980 6.413 ( 0.000 8.190 0.000) 8.190 6.413 ( 0.000 8.190 0.000) 8.190 6.445 ( 0.000 7.524 -0.000) 7.524 6.445 ( 0.000 7.524 -0.000) 7.524 6.739 ( 0.000 -1.915 -0.000) 1.915 6.739 ( 0.000 -1.915 0.000) 1.915 6.930 ( 0.000 -9.139 0.000) 9.139 6.930 ( 0.000 -9.139 0.000) 9.139 7.338 ( 0.000 5.959 0.000) 5.959 7.338 ( 0.000 5.959 0.000) 5.959 7.436 ( 0.000 9.238 0.000) 9.238 7.436 ( 0.000 9.238 0.000) 9.238 7.714 ( 0.000 5.111 0.000) 5.111 7.714 ( 0.000 5.111 0.000) 5.111 7.874 ( 0.000 0.493 -0.000) 0.493 7.874 ( 0.000 0.493 0.000) 0.493 7.994 ( 0.000 -2.825 -0.000) 2.825 7.994 ( 0.000 -2.825 0.000) 2.825 8.341 ( 0.000 -5.079 -0.000) 5.079 8.341 ( 0.000 -5.079 0.000) 5.079 9.155 ( 0.000 -5.321 0.000) 5.321 9.155 ( -0.000 -5.321 0.000) 5.321 9.197 ( 0.000 -4.835 -0.000) 4.835 9.197 ( 0.000 -4.835 0.000) 4.835 ======================= Grid point 150 (49/63) ======================= q-point: ( 0.00 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.134 ( 0.000 16.233 -2.998) 16.508 1.134 ( 0.000 16.233 2.998) 16.508 1.246 ( 0.000 15.185 -0.444) 15.191 1.246 ( 0.000 15.185 0.444) 15.191 1.686 ( 0.000 5.713 -4.795) 7.459 1.686 ( 0.000 5.713 4.795) 7.459 1.831 ( 0.000 6.236 -6.882) 9.287 1.831 ( 0.000 6.236 6.882) 9.287 1.977 ( 0.000 12.839 -5.961) 14.156 1.977 ( 0.000 12.839 5.961) 14.156 2.084 ( 0.000 2.162 -10.855) 11.068 2.084 ( 0.000 2.162 10.855) 11.068 2.211 ( 0.000 18.820 -10.367) 21.487 2.211 ( 0.000 18.820 10.367) 21.487 2.352 ( 0.000 2.675 -1.017) 2.861 2.352 ( 0.000 2.675 1.017) 2.861 2.640 ( 0.000 7.521 -1.108) 7.602 2.640 ( 0.000 7.521 1.108) 7.602 2.758 ( 0.000 0.687 -1.998) 2.113 2.758 ( 0.000 0.687 1.998) 2.113 2.863 ( 0.000 8.008 -9.314) 12.284 2.863 ( 0.000 8.008 9.314) 12.284 2.953 ( 0.000 0.593 -2.474) 2.544 2.953 ( 0.000 0.593 2.474) 2.544 3.106 ( 0.000 4.974 -4.198) 6.509 3.106 ( 0.000 4.974 4.198) 6.509 3.172 ( 0.000 0.785 -5.880) 5.932 3.172 ( 0.000 0.785 5.880) 5.932 3.198 ( 0.000 3.106 -2.919) 4.263 3.198 ( 0.000 3.106 2.919) 4.263 3.309 ( 0.000 0.069 -0.969) 0.971 3.309 ( 0.000 0.069 0.969) 0.971 3.403 ( 0.000 -1.104 -2.584) 2.810 3.403 ( 0.000 -1.104 2.584) 2.810 3.476 ( 0.000 4.804 -5.764) 7.503 3.476 ( 0.000 4.804 5.764) 7.503 3.692 ( 0.000 9.938 -1.320) 10.025 3.692 ( 0.000 9.938 1.320) 10.025 3.899 ( 0.000 5.080 -8.366) 9.787 3.899 ( 0.000 5.080 8.366) 9.787 3.909 ( 0.000 10.204 -2.263) 10.452 3.909 ( 0.000 10.204 2.263) 10.452 4.087 ( 0.000 0.735 -5.839) 5.885 4.087 ( 0.000 0.735 5.839) 5.885 4.258 ( 0.000 -4.047 -3.639) 5.443 4.258 ( 0.000 -4.047 3.639) 5.443 4.470 ( 0.000 -4.585 -3.570) 5.811 4.470 ( 0.000 -4.585 3.570) 5.811 5.262 ( 0.000 -2.360 -3.474) 4.200 5.262 ( 0.000 -2.360 3.474) 4.200 5.395 ( 0.000 -2.387 -0.103) 2.389 5.395 ( 0.000 -2.387 0.103) 2.389 5.840 ( 0.000 -6.614 -0.427) 6.628 5.840 ( 0.000 -6.614 0.427) 6.628 6.102 ( 0.000 -6.650 -2.465) 7.092 6.102 ( 0.000 -6.650 2.465) 7.092 6.351 ( 0.000 9.360 -0.758) 9.391 6.351 ( 0.000 9.360 0.758) 9.391 6.412 ( 0.000 -3.597 -1.594) 3.934 6.412 ( 0.000 -3.597 1.594) 3.934 6.522 ( 0.000 11.068 -0.720) 11.091 6.522 ( 0.000 11.068 0.720) 11.091 6.554 ( 0.000 7.486 -0.518) 7.504 6.554 ( 0.000 7.486 0.518) 7.504 6.712 ( 0.000 -1.984 -0.300) 2.006 6.712 ( 0.000 -1.984 0.300) 2.006 6.893 ( 0.000 8.112 -3.460) 8.819 6.893 ( 0.000 8.112 3.460) 8.819 7.444 ( 0.000 3.202 -1.126) 3.394 7.444 ( 0.000 3.202 1.126) 3.394 7.492 ( 0.000 -0.647 -1.865) 1.974 7.492 ( 0.000 -0.647 1.865) 1.974 7.812 ( 0.000 -2.450 -2.988) 3.864 7.812 ( 0.000 -2.450 2.988) 3.864 7.913 ( 0.000 6.338 -6.463) 9.052 7.913 ( 0.000 6.338 6.463) 9.052 8.041 ( 0.000 8.194 -9.466) 12.520 8.041 ( 0.000 8.194 9.466) 12.520 8.212 ( 0.000 -7.638 -4.277) 8.754 8.212 ( 0.000 -7.638 4.277) 8.754 9.026 ( 0.000 -7.038 -0.116) 7.039 9.026 ( 0.000 -7.038 0.116) 7.039 9.088 ( 0.000 -6.818 -3.449) 7.641 9.088 ( 0.000 -6.818 3.449) 7.641 ======================= Grid point 152 (50/63) ======================= q-point: ( 0.25 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.163 ( 2.152 14.760 -2.438) 15.114 1.163 ( 2.152 14.760 2.438) 15.114 1.252 ( 2.465 12.785 -8.201) 15.388 1.252 ( 2.465 12.785 8.201) 15.388 1.650 ( -5.308 10.484 -3.675) 12.312 1.650 ( -5.308 10.484 3.675) 12.312 1.802 ( -6.983 7.005 -7.781) 12.585 1.802 ( -6.983 7.005 7.781) 12.585 1.897 ( 0.649 8.181 -3.403) 8.884 1.897 ( 0.649 8.181 3.403) 8.884 2.097 ( 1.859 5.232 -5.480) 7.801 2.097 ( 1.859 5.232 5.480) 7.801 2.315 ( 6.633 15.372 -4.793) 17.414 2.315 ( 6.633 15.372 4.793) 17.414 2.398 ( 3.193 2.345 -4.955) 6.344 2.398 ( 3.193 2.345 4.955) 6.344 2.681 ( 3.432 5.917 -3.488) 7.678 2.681 ( 3.432 5.917 3.488) 7.678 2.750 ( -0.497 2.706 -3.471) 4.429 2.750 ( -0.497 2.706 3.471) 4.429 2.862 ( 0.447 8.052 -8.331) 11.595 2.862 ( 0.447 8.052 8.331) 11.595 2.964 ( 0.600 1.513 -0.789) 1.809 2.964 ( 0.600 1.513 0.789) 1.809 3.060 ( -4.376 4.075 -6.343) 8.717 3.060 ( -4.376 4.075 6.343) 8.717 3.138 ( -1.054 2.570 -2.785) 3.933 3.138 ( -1.054 2.570 2.785) 3.933 3.190 ( -2.102 1.848 -0.828) 2.919 3.190 ( -2.102 1.848 0.828) 2.919 3.290 ( -2.574 2.455 -1.797) 3.985 3.290 ( -2.574 2.455 1.797) 3.985 3.397 ( -1.871 3.196 -3.595) 5.161 3.397 ( -1.871 3.196 3.595) 5.161 3.488 ( 2.718 1.542 -4.570) 5.536 3.488 ( 2.718 1.542 4.570) 5.536 3.636 ( -4.255 7.652 -1.462) 8.877 3.636 ( -4.255 7.652 1.462) 8.877 3.807 ( -3.940 9.471 -1.522) 10.370 3.807 ( -3.940 9.471 1.522) 10.370 3.883 ( -1.612 4.836 -6.420) 8.197 3.883 ( -1.612 4.836 6.420) 8.197 4.244 ( 8.113 1.543 -6.461) 10.486 4.244 ( 8.113 1.543 6.461) 10.486 4.283 ( 3.003 -3.665 -0.663) 4.785 4.283 ( 3.003 -3.665 0.663) 4.785 4.459 ( -1.192 -5.032 -4.404) 6.793 4.459 ( -1.192 -5.032 4.404) 6.793 5.264 ( 0.159 -2.161 -2.471) 3.287 5.264 ( 0.159 -2.161 2.471) 3.287 5.393 ( -0.127 -2.352 -0.192) 2.363 5.393 ( -0.127 -2.352 0.192) 2.363 5.843 ( 0.248 -6.324 -0.813) 6.381 5.843 ( 0.248 -6.324 0.813) 6.381 6.085 ( -1.422 -6.304 -2.005) 6.767 6.085 ( -1.422 -6.304 2.005) 6.767 6.352 ( 0.155 9.162 -0.565) 9.180 6.352 ( 0.155 9.162 0.565) 9.180 6.429 ( 1.107 0.196 -1.498) 1.873 6.429 ( 1.107 0.196 1.498) 1.873 6.496 ( -0.811 5.200 -1.673) 5.522 6.496 ( -0.811 5.200 1.673) 5.522 6.593 ( 1.894 9.425 -1.269) 9.697 6.593 ( 1.894 9.425 1.269) 9.697 6.736 ( 2.449 -0.115 -2.300) 3.361 6.736 ( 2.449 -0.115 2.300) 3.361 6.870 ( -2.228 6.456 -3.496) 7.672 6.870 ( -2.228 6.456 3.496) 7.672 7.442 ( -0.206 3.399 -0.787) 3.495 7.442 ( -0.206 3.399 0.787) 3.495 7.490 ( -0.224 -0.965 -1.344) 1.670 7.490 ( -0.224 -0.965 1.344) 1.670 7.817 ( 0.607 -1.171 -3.682) 3.912 7.817 ( 0.607 -1.171 3.682) 3.912 7.911 ( -0.315 4.538 -7.064) 8.402 7.911 ( -0.315 4.538 7.064) 8.402 8.013 ( -2.086 6.696 -7.902) 10.566 8.013 ( -2.086 6.696 7.902) 10.566 8.225 ( 0.870 -5.952 -2.636) 6.568 8.225 ( 0.870 -5.952 2.636) 6.568 9.027 ( 0.146 -7.064 -0.496) 7.082 9.027 ( 0.146 -7.064 0.496) 7.082 9.086 ( -0.116 -6.589 -2.601) 7.085 9.086 ( -0.116 -6.589 2.601) 7.085 ======================= Grid point 154 (51/63) ======================= q-point: (-0.50 0.17 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.203 ( 0.000 9.640 0.000) 9.640 1.203 ( 0.000 9.640 0.000) 9.640 1.290 ( 0.000 12.709 -0.000) 12.709 1.290 ( 0.000 12.709 0.000) 12.709 1.603 ( 0.000 14.247 0.000) 14.247 1.603 ( 0.000 14.247 0.000) 14.247 1.657 ( -0.000 9.833 -0.000) 9.833 1.657 ( 0.000 9.833 0.000) 9.833 1.935 ( 0.000 5.670 0.000) 5.670 1.935 ( 0.000 5.670 0.000) 5.670 2.125 ( 0.000 4.391 -0.000) 4.391 2.125 ( 0.000 4.391 0.000) 4.391 2.389 ( 0.000 7.115 -0.000) 7.115 2.389 ( 0.000 7.115 0.000) 7.115 2.437 ( 0.000 8.053 -0.000) 8.053 2.437 ( 0.000 8.053 0.000) 8.053 2.717 ( 0.000 2.251 -0.000) 2.251 2.717 ( 0.000 2.251 0.000) 2.251 2.754 ( 0.000 5.962 -0.000) 5.962 2.754 ( 0.000 5.962 0.000) 5.962 2.908 ( 0.000 11.527 -0.000) 11.527 2.908 ( 0.000 11.527 0.000) 11.527 2.924 ( -0.000 2.939 -0.000) 2.939 2.924 ( -0.000 2.939 0.000) 2.939 3.015 ( 0.000 0.061 -0.000) 0.061 3.015 ( 0.000 0.061 0.000) 0.061 3.130 ( 0.000 5.705 0.000) 5.705 3.130 ( 0.000 5.705 0.000) 5.705 3.146 ( 0.000 2.429 -0.000) 2.429 3.146 ( 0.000 2.429 0.000) 2.429 3.239 ( 0.000 5.061 0.000) 5.061 3.239 ( 0.000 5.061 0.000) 5.061 3.399 ( 0.000 1.263 0.000) 1.263 3.399 ( 0.000 1.263 0.000) 1.263 3.497 ( 0.000 4.972 0.000) 4.972 3.497 ( 0.000 4.972 0.000) 4.972 3.611 ( 0.000 2.361 -0.000) 2.361 3.611 ( 0.000 2.361 0.000) 2.361 3.763 ( 0.000 7.201 0.000) 7.201 3.763 ( 0.000 7.201 0.000) 7.201 3.865 ( 0.000 6.786 0.000) 6.786 3.865 ( 0.000 6.786 0.000) 6.786 4.290 ( 0.000 0.793 -0.000) 0.793 4.290 ( 0.000 0.793 0.000) 0.793 4.372 ( -0.000 -1.046 -0.000) 1.046 4.372 ( 0.000 -1.046 0.000) 1.046 4.429 ( 0.000 -7.135 -0.000) 7.135 4.429 ( 0.000 -7.135 0.000) 7.135 5.266 ( 0.000 -1.953 0.000) 1.953 5.266 ( 0.000 -1.953 0.000) 1.953 5.391 ( 0.000 -2.344 0.000) 2.344 5.391 ( 0.000 -2.344 0.000) 2.344 5.847 ( 0.000 -6.154 0.000) 6.154 5.847 ( 0.000 -6.154 0.000) 6.154 6.066 ( 0.000 -5.892 0.000) 5.892 6.066 ( 0.000 -5.892 0.000) 5.892 6.354 ( 0.000 9.011 0.000) 9.011 6.354 ( 0.000 9.011 -0.000) 9.011 6.439 ( 0.000 6.003 0.000) 6.003 6.439 ( 0.000 6.003 0.000) 6.003 6.494 ( 0.000 -0.304 0.000) 0.304 6.494 ( 0.000 -0.304 -0.000) 0.304 6.611 ( 0.000 8.078 0.000) 8.078 6.611 ( 0.000 8.078 0.000) 8.078 6.783 ( 0.000 7.321 -0.000) 7.321 6.783 ( -0.000 7.321 0.000) 7.321 6.827 ( 0.000 0.164 -0.000) 0.164 6.827 ( 0.000 0.164 0.000) 0.164 7.439 ( 0.000 3.571 -0.000) 3.571 7.439 ( 0.000 3.571 0.000) 3.571 7.487 ( 0.000 -1.265 -0.000) 1.265 7.487 ( 0.000 -1.265 0.000) 1.265 7.828 ( 0.000 0.340 -0.000) 0.340 7.828 ( 0.000 0.340 0.000) 0.340 7.904 ( 0.000 2.349 -0.000) 2.349 7.904 ( 0.000 2.349 0.000) 2.349 7.989 ( 0.000 5.986 0.000) 5.986 7.989 ( 0.000 5.986 0.000) 5.986 8.234 ( 0.000 -4.887 -0.000) 4.887 8.234 ( 0.000 -4.887 0.000) 4.887 9.029 ( 0.000 -7.123 -0.000) 7.123 9.029 ( 0.000 -7.123 0.000) 7.123 9.085 ( 0.000 -6.337 -0.000) 6.337 9.085 ( 0.000 -6.337 0.000) 6.337 ======================= Grid point 160 (52/63) ======================= q-point: ( 0.00 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.488 ( 0.000 18.980 -0.883) 19.001 1.488 ( 0.000 18.980 0.883) 19.001 1.565 ( 0.000 16.692 -0.656) 16.705 1.565 ( 0.000 16.692 0.656) 16.705 1.806 ( 0.000 6.636 -3.561) 7.531 1.806 ( 0.000 6.636 3.561) 7.531 1.956 ( 0.000 6.065 -6.016) 8.542 1.956 ( 0.000 6.065 6.016) 8.542 2.143 ( 0.000 4.885 -7.195) 8.697 2.143 ( 0.000 4.885 7.195) 8.697 2.181 ( 0.000 7.905 -7.246) 10.723 2.181 ( 0.000 7.905 7.246) 10.723 2.382 ( 0.000 7.072 -0.900) 7.129 2.382 ( 0.000 7.072 0.900) 7.129 2.510 ( 0.000 4.984 -9.660) 10.870 2.510 ( 0.000 4.984 9.660) 10.870 2.757 ( 0.000 -0.218 -1.716) 1.730 2.757 ( 0.000 -0.218 1.716) 1.730 2.838 ( 0.000 7.069 -5.174) 8.761 2.838 ( 0.000 7.069 5.174) 8.761 2.988 ( 0.000 5.306 -8.201) 9.767 2.988 ( 0.000 5.306 8.201) 9.767 2.994 ( 0.000 2.811 -4.829) 5.587 2.994 ( 0.000 2.811 4.829) 5.587 3.156 ( 0.000 2.097 -5.349) 5.746 3.156 ( 0.000 2.097 5.349) 5.746 3.254 ( 0.000 3.671 -4.667) 5.938 3.254 ( 0.000 3.671 4.667) 5.938 3.274 ( 0.000 8.020 -2.614) 8.435 3.274 ( 0.000 8.020 2.614) 8.435 3.357 ( 0.000 5.442 -1.286) 5.592 3.357 ( 0.000 5.442 1.286) 5.592 3.379 ( 0.000 -1.012 -0.439) 1.103 3.379 ( 0.000 -1.012 0.439) 1.103 3.582 ( 0.000 6.435 -3.954) 7.553 3.582 ( 0.000 6.435 3.954) 7.553 3.879 ( 0.000 8.324 -0.110) 8.324 3.879 ( 0.000 8.324 0.110) 8.324 3.998 ( 0.000 5.549 -7.379) 9.233 3.998 ( 0.000 5.549 7.379) 9.233 4.040 ( 0.000 0.376 -2.065) 2.099 4.040 ( 0.000 0.376 2.065) 2.099 4.098 ( 0.000 0.878 -0.062) 0.880 4.098 ( 0.000 0.878 0.062) 0.880 4.229 ( 0.000 1.817 -2.969) 3.481 4.229 ( 0.000 1.817 2.969) 3.481 4.471 ( 0.000 6.070 -4.655) 7.650 4.471 ( 0.000 6.070 4.655) 7.650 5.241 ( 0.000 0.144 -3.025) 3.028 5.241 ( 0.000 0.144 3.025) 3.028 5.349 ( 0.000 -2.183 -0.686) 2.288 5.349 ( 0.000 -2.183 0.686) 2.288 5.718 ( 0.000 -5.856 -0.446) 5.873 5.718 ( 0.000 -5.856 0.446) 5.873 5.950 ( 0.000 -8.467 -3.333) 9.099 5.950 ( 0.000 -8.467 3.333) 9.099 6.316 ( 0.000 -4.812 -0.118) 4.814 6.316 ( 0.000 -4.812 0.118) 4.814 6.450 ( 0.000 -2.915 -0.068) 2.916 6.450 ( 0.000 -2.915 0.068) 2.916 6.653 ( 0.000 7.356 -1.372) 7.483 6.653 ( 0.000 7.356 1.372) 7.483 6.750 ( 0.000 10.731 -2.398) 10.996 6.750 ( 0.000 10.731 2.398) 10.996 6.782 ( 0.000 7.846 -0.265) 7.850 6.782 ( 0.000 7.846 0.265) 7.850 7.051 ( 0.000 7.278 -2.348) 7.648 7.051 ( 0.000 7.278 2.348) 7.648 7.463 ( 0.000 -0.663 -2.439) 2.527 7.463 ( 0.000 -0.663 2.439) 2.527 7.482 ( 0.000 0.223 -2.594) 2.604 7.482 ( 0.000 0.223 2.594) 2.604 7.744 ( 0.000 -3.283 -1.403) 3.570 7.744 ( 0.000 -3.283 1.403) 3.570 8.013 ( 0.000 1.137 -6.388) 6.488 8.013 ( 0.000 1.137 6.388) 6.488 8.084 ( 0.000 -1.964 -4.742) 5.133 8.084 ( 0.000 -1.964 4.742) 5.133 8.212 ( 0.000 7.355 -8.703) 11.394 8.212 ( 0.000 7.355 8.703) 11.394 8.892 ( 0.000 -6.425 -0.647) 6.457 8.892 ( 0.000 -6.425 0.647) 6.457 8.963 ( 0.000 -6.042 -2.173) 6.421 8.963 ( 0.000 -6.042 2.173) 6.421 ======================= Grid point 162 (53/63) ======================= q-point: ( 0.25 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.452 ( -3.265 15.070 -3.612) 15.837 1.452 ( -3.265 15.070 3.612) 15.837 1.554 ( 0.877 16.397 -1.474) 16.486 1.554 ( 0.877 16.397 1.474) 16.486 1.835 ( -0.502 7.540 -2.512) 7.963 1.835 ( -0.502 7.540 2.512) 7.963 1.947 ( -1.233 8.953 -4.354) 10.032 1.947 ( -1.233 8.953 4.354) 10.032 2.057 ( -2.382 9.148 -4.005) 10.267 2.057 ( -2.382 9.148 4.005) 10.267 2.221 ( 1.609 7.319 -6.289) 9.783 2.221 ( 1.609 7.319 6.289) 9.783 2.459 ( 4.952 3.183 -6.121) 8.492 2.459 ( 4.952 3.183 6.121) 8.492 2.520 ( 0.896 4.859 -6.140) 7.881 2.520 ( 0.896 4.859 6.140) 7.881 2.759 ( 0.128 1.149 -2.019) 2.326 2.759 ( 0.128 1.149 2.019) 2.326 2.832 ( -0.079 4.135 -4.342) 5.996 2.832 ( -0.079 4.135 4.342) 5.996 2.981 ( 0.025 4.386 -9.685) 10.632 2.981 ( 0.025 4.386 9.685) 10.632 3.023 ( 2.689 2.792 -2.788) 4.775 3.023 ( 2.689 2.792 2.788) 4.775 3.144 ( -2.203 4.621 -3.634) 6.278 3.144 ( -2.203 4.621 3.634) 6.278 3.177 ( -5.610 2.893 -5.773) 8.554 3.177 ( -5.610 2.893 5.773) 8.554 3.295 ( 1.308 6.420 -0.824) 6.604 3.295 ( 1.308 6.420 0.824) 6.604 3.335 ( 0.997 4.726 -2.445) 5.414 3.335 ( 0.997 4.726 2.445) 5.414 3.468 ( 3.701 1.889 -1.286) 4.349 3.468 ( 3.701 1.889 1.286) 4.349 3.553 ( -1.663 6.767 -3.535) 7.813 3.553 ( -1.663 6.767 3.535) 7.813 3.770 ( -6.203 5.521 -1.014) 8.366 3.770 ( -6.203 5.521 1.014) 8.366 3.964 ( -5.932 6.595 -3.147) 9.412 3.964 ( -5.932 6.595 3.147) 9.412 4.010 ( 0.762 7.310 -4.417) 8.575 4.010 ( 0.762 7.310 4.417) 8.575 4.216 ( 6.861 -2.467 -2.967) 7.872 4.216 ( 6.861 -2.467 2.967) 7.872 4.264 ( 3.019 0.351 -4.938) 5.798 4.264 ( 3.019 0.351 4.938) 5.798 4.462 ( -1.150 5.931 -4.122) 7.313 4.462 ( -1.150 5.931 4.122) 7.313 5.244 ( 0.227 0.080 -2.070) 2.084 5.244 ( 0.227 0.080 2.070) 2.084 5.349 ( 0.010 -2.064 -0.525) 2.130 5.349 ( 0.010 -2.064 0.525) 2.130 5.722 ( 0.329 -5.898 -0.765) 5.956 5.722 ( 0.329 -5.898 0.765) 5.956 5.940 ( -0.771 -8.059 -2.510) 8.476 5.940 ( -0.771 -8.059 2.510) 8.476 6.339 ( 1.932 -5.119 -0.200) 5.475 6.339 ( 1.932 -5.119 0.200) 5.475 6.447 ( -0.374 -3.692 -0.237) 3.719 6.447 ( -0.374 -3.692 0.237) 3.719 6.624 ( -1.664 9.208 -1.045) 9.415 6.624 ( -1.664 9.208 1.045) 9.415 6.763 ( 0.004 8.324 -1.732) 8.502 6.763 ( 0.004 8.324 1.732) 8.502 6.836 ( 5.217 8.897 -1.637) 10.443 6.836 ( 5.217 8.897 1.637) 10.443 7.023 ( -2.805 7.608 -2.504) 8.486 7.023 ( -2.805 7.608 2.504) 8.486 7.460 ( -0.285 -0.991 -1.870) 2.135 7.460 ( -0.285 -0.991 1.870) 2.135 7.477 ( -0.344 0.345 -1.924) 1.985 7.477 ( -0.344 0.345 1.924) 1.985 7.756 ( 1.073 -3.273 -1.357) 3.702 7.756 ( 1.073 -3.273 1.357) 3.702 7.966 ( -3.260 -0.641 -3.972) 5.178 7.966 ( -3.260 -0.641 3.972) 5.178 8.116 ( 1.993 2.266 -6.556) 7.218 8.116 ( 1.993 2.266 6.556) 7.218 8.204 ( -0.769 5.098 -8.204) 9.690 8.204 ( -0.769 5.098 8.204) 9.690 8.893 ( 0.143 -6.411 -0.577) 6.439 8.893 ( 0.143 -6.411 0.577) 6.439 8.963 ( 0.001 -6.037 -1.587) 6.242 8.963 ( 0.001 -6.037 1.587) 6.242 ======================= Grid point 164 (54/63) ======================= q-point: (-0.50 0.25 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.416 ( 0.000 12.189 0.000) 12.189 1.416 ( 0.000 12.189 0.000) 12.189 1.571 ( 0.000 15.221 0.000) 15.221 1.571 ( 0.000 15.221 0.000) 15.221 1.814 ( 0.000 7.613 -0.000) 7.613 1.814 ( 0.000 7.613 0.000) 7.613 1.909 ( -0.000 15.385 -0.000) 15.385 1.909 ( 0.000 15.385 0.000) 15.385 2.065 ( 0.000 8.216 0.000) 8.216 2.065 ( 0.000 8.216 0.000) 8.216 2.237 ( 0.000 7.035 0.000) 7.035 2.237 ( 0.000 7.035 -0.000) 7.035 2.507 ( 0.000 2.936 -0.000) 2.936 2.507 ( 0.000 2.936 0.000) 2.936 2.536 ( -0.000 2.776 -0.000) 2.776 2.536 ( -0.000 2.776 0.000) 2.776 2.761 ( 0.000 2.048 -0.000) 2.048 2.761 ( 0.000 2.048 0.000) 2.048 2.835 ( 0.000 1.593 0.000) 1.593 2.835 ( 0.000 1.593 0.000) 1.593 3.013 ( 0.000 6.113 -0.000) 6.113 3.013 ( -0.000 6.113 0.000) 6.113 3.044 ( 0.000 3.720 -0.000) 3.720 3.044 ( 0.000 3.720 0.000) 3.720 3.097 ( -0.000 -1.503 -0.000) 1.503 3.097 ( 0.000 -1.503 0.000) 1.503 3.108 ( 0.000 7.093 -0.000) 7.093 3.108 ( 0.000 7.093 0.000) 7.093 3.319 ( -0.000 2.439 0.000) 2.439 3.319 ( 0.000 2.439 0.000) 2.439 3.341 ( 0.000 8.708 -0.000) 8.708 3.341 ( 0.000 8.708 0.000) 8.708 3.493 ( 0.000 8.887 0.000) 8.887 3.493 ( 0.000 8.887 0.000) 8.887 3.544 ( 0.000 -1.077 0.000) 1.077 3.544 ( 0.000 -1.077 0.000) 1.077 3.726 ( 0.000 10.540 0.000) 10.540 3.726 ( 0.000 10.540 0.000) 10.540 3.873 ( 0.000 4.089 0.000) 4.089 3.873 ( 0.000 4.089 0.000) 4.089 4.025 ( 0.000 8.526 0.000) 8.526 4.025 ( 0.000 8.526 0.000) 8.526 4.263 ( 0.000 -2.543 -0.000) 2.543 4.263 ( 0.000 -2.543 0.000) 2.543 4.335 ( 0.000 -1.224 -0.000) 1.224 4.335 ( 0.000 -1.224 0.000) 1.224 4.435 ( 0.000 6.292 0.000) 6.292 4.435 ( 0.000 6.292 0.000) 6.292 5.247 ( 0.000 -0.010 0.000) 0.010 5.247 ( 0.000 -0.010 0.000) 0.010 5.349 ( 0.000 -1.945 -0.000) 1.945 5.349 ( 0.000 -1.945 0.000) 1.945 5.726 ( 0.000 -5.978 0.000) 5.978 5.726 ( 0.000 -5.978 0.000) 5.978 5.931 ( 0.000 -7.617 0.000) 7.617 5.931 ( 0.000 -7.617 0.000) 7.617 6.365 ( 0.000 -5.284 -0.000) 5.284 6.365 ( 0.000 -5.284 0.000) 5.284 6.440 ( 0.000 -4.679 0.000) 4.679 6.440 ( 0.000 -4.679 0.000) 4.679 6.607 ( 0.000 10.300 0.000) 10.300 6.607 ( 0.000 10.300 0.000) 10.300 6.761 ( 0.000 8.050 0.000) 8.050 6.761 ( 0.000 8.050 0.000) 8.050 6.940 ( -0.000 8.423 -0.000) 8.423 6.940 ( 0.000 8.423 0.000) 8.423 6.947 ( -0.000 8.192 0.000) 8.192 6.947 ( 0.000 8.192 0.000) 8.192 7.456 ( 0.000 -1.250 0.000) 1.250 7.456 ( 0.000 -1.250 0.000) 1.250 7.474 ( 0.000 0.388 -0.000) 0.388 7.474 ( 0.000 0.388 0.000) 0.388 7.772 ( 0.000 -3.370 -0.000) 3.370 7.772 ( 0.000 -3.370 0.000) 3.370 7.926 ( 0.000 -0.933 0.000) 0.933 7.926 ( 0.000 -0.933 0.000) 0.933 8.140 ( 0.000 7.002 -0.000) 7.002 8.140 ( 0.000 7.002 0.000) 7.002 8.192 ( 0.000 0.953 -0.000) 0.953 8.192 ( 0.000 0.953 0.000) 0.953 8.895 ( 0.000 -6.404 -0.000) 6.404 8.895 ( 0.000 -6.404 0.000) 6.404 8.963 ( 0.000 -6.026 -0.000) 6.026 8.963 ( 0.000 -6.026 0.000) 6.026 ======================= Grid point 170 (55/63) ======================= q-point: ( 0.00 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 57 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.820 ( 0.000 13.139 -0.669) 13.156 1.820 ( 0.000 13.139 0.669) 13.156 1.851 ( 0.000 12.176 -0.372) 12.182 1.851 ( 0.000 12.176 0.372) 12.182 1.949 ( 0.000 8.833 -1.637) 8.983 1.949 ( 0.000 8.833 1.637) 8.983 2.082 ( 0.000 7.419 -5.691) 9.350 2.082 ( 0.000 7.419 5.691) 9.350 2.227 ( 0.000 4.024 -3.695) 5.463 2.227 ( 0.000 4.024 3.695) 5.463 2.310 ( 0.000 4.395 -4.580) 6.348 2.310 ( 0.000 4.395 4.580) 6.348 2.517 ( 0.000 3.926 -7.230) 8.227 2.517 ( 0.000 3.926 7.230) 8.227 2.596 ( 0.000 6.920 -5.836) 9.052 2.596 ( 0.000 6.920 5.836) 9.052 2.732 ( 0.000 -1.436 -1.615) 2.161 2.732 ( 0.000 -1.436 1.615) 2.161 2.883 ( 0.000 0.320 -2.572) 2.592 2.883 ( 0.000 0.320 2.572) 2.592 2.998 ( 0.000 -1.459 -1.762) 2.287 2.998 ( 0.000 -1.459 1.762) 2.287 3.080 ( 0.000 3.744 -7.168) 8.086 3.080 ( 0.000 3.744 7.168) 8.086 3.213 ( 0.000 3.066 -3.017) 4.301 3.213 ( 0.000 3.066 3.017) 4.301 3.272 ( 0.000 -1.004 -3.500) 3.642 3.272 ( 0.000 -1.004 3.500) 3.642 3.356 ( 0.000 -1.004 -1.878) 2.130 3.356 ( 0.000 -1.004 1.878) 2.130 3.433 ( 0.000 5.376 -2.007) 5.739 3.433 ( 0.000 5.376 2.007) 5.739 3.495 ( 0.000 6.025 -2.941) 6.705 3.495 ( 0.000 6.025 2.941) 6.705 3.755 ( 0.000 9.411 -2.538) 9.748 3.755 ( 0.000 9.411 2.538) 9.748 3.945 ( 0.000 -4.590 -5.810) 7.404 3.945 ( 0.000 -4.590 5.810) 7.404 3.989 ( 0.000 2.262 -0.331) 2.286 3.989 ( 0.000 2.262 0.331) 2.286 4.079 ( 0.000 0.783 -3.042) 3.142 4.079 ( 0.000 0.783 3.042) 3.142 4.188 ( 0.000 9.788 -1.252) 9.868 4.188 ( 0.000 9.788 1.252) 9.868 4.344 ( 0.000 8.287 -0.496) 8.302 4.344 ( 0.000 8.287 0.496) 8.302 4.627 ( 0.000 7.782 -3.473) 8.522 4.627 ( 0.000 7.782 3.473) 8.522 5.265 ( 0.000 2.008 -1.729) 2.650 5.265 ( 0.000 2.008 1.729) 2.650 5.318 ( 0.000 -0.598 -1.589) 1.698 5.318 ( 0.000 -0.598 1.589) 1.698 5.622 ( 0.000 -3.878 -0.786) 3.956 5.622 ( 0.000 -3.878 0.786) 3.956 5.791 ( 0.000 -7.533 -3.180) 8.177 5.791 ( 0.000 -7.533 3.180) 8.177 6.230 ( 0.000 -3.823 -0.926) 3.933 6.230 ( 0.000 -3.823 0.926) 3.933 6.339 ( 0.000 -6.487 -1.529) 6.664 6.339 ( 0.000 -6.487 1.529) 6.664 6.816 ( 0.000 7.965 -0.234) 7.968 6.816 ( 0.000 7.965 0.234) 7.968 6.913 ( 0.000 6.245 -1.372) 6.394 6.913 ( 0.000 6.245 1.372) 6.394 6.941 ( 0.000 7.512 -0.447) 7.526 6.941 ( 0.000 7.512 0.447) 7.526 7.170 ( 0.000 5.265 -0.608) 5.300 7.170 ( 0.000 5.265 0.608) 5.300 7.442 ( 0.000 -1.279 -2.991) 3.253 7.442 ( 0.000 -1.279 2.991) 3.253 7.491 ( 0.000 -0.080 -2.331) 2.333 7.491 ( 0.000 -0.080 2.331) 2.333 7.707 ( 0.000 -0.133 -0.081) 0.156 7.707 ( 0.000 -0.133 0.081) 0.156 7.929 ( 0.000 -5.095 -2.166) 5.537 7.929 ( 0.000 -5.095 2.166) 5.537 8.151 ( 0.000 3.972 -1.912) 4.408 8.151 ( 0.000 3.972 1.912) 4.408 8.317 ( 0.000 3.592 -5.510) 6.577 8.317 ( 0.000 3.592 5.510) 6.577 8.785 ( 0.000 -4.446 -0.437) 4.467 8.785 ( 0.000 -4.446 0.437) 4.467 8.856 ( 0.000 -4.952 -1.280) 5.114 8.856 ( 0.000 -4.952 1.280) 5.114 ======================= Grid point 172 (56/63) ======================= q-point: ( 0.25 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.729 ( -6.329 12.738 -0.470) 14.231 1.729 ( -6.329 12.738 0.470) 14.231 1.832 ( 0.060 11.388 -0.829) 11.418 1.832 ( 0.060 11.388 0.829) 11.418 1.980 ( 0.721 8.248 -1.483) 8.411 1.980 ( 0.721 8.248 1.483) 8.411 2.122 ( 1.449 8.732 -3.780) 9.625 2.122 ( 1.449 8.732 3.780) 9.625 2.238 ( 0.914 8.063 -4.648) 9.352 2.238 ( 0.914 8.063 4.648) 9.352 2.339 ( 3.290 3.639 -4.433) 6.612 2.339 ( 3.290 3.639 4.433) 6.612 2.511 ( -0.503 1.598 -5.002) 5.275 2.511 ( -0.503 1.598 5.002) 5.275 2.603 ( 0.510 6.324 -0.866) 6.403 2.603 ( 0.510 6.324 0.866) 6.403 2.757 ( 2.020 -0.308 -5.024) 5.423 2.757 ( 2.020 -0.308 5.024) 5.423 2.858 ( -2.069 -0.446 -4.393) 4.876 2.858 ( -2.069 -0.446 4.393) 4.876 3.016 ( 2.377 -0.143 -1.370) 2.747 3.016 ( 2.377 -0.143 1.370) 2.747 3.089 ( 0.911 3.921 -5.283) 6.642 3.089 ( 0.911 3.921 5.283) 6.642 3.214 ( -0.336 2.568 -1.733) 3.116 3.214 ( -0.336 2.568 1.733) 3.116 3.235 ( -3.814 1.857 -4.817) 6.418 3.235 ( -3.814 1.857 4.817) 6.418 3.327 ( -0.690 -0.220 -1.959) 2.089 3.327 ( -0.690 -0.220 1.959) 2.089 3.466 ( -1.676 2.188 -2.323) 3.604 3.466 ( -1.676 2.188 2.323) 3.604 3.493 ( 1.806 3.310 -3.498) 5.143 3.493 ( 1.806 3.310 3.498) 5.143 3.692 ( -5.511 3.369 -0.557) 6.483 3.692 ( -5.511 3.369 0.557) 6.483 3.865 ( 0.902 4.968 -2.421) 5.599 3.865 ( 0.902 4.968 2.421) 5.599 4.024 ( -2.357 0.992 -1.817) 3.137 4.024 ( -2.357 0.992 1.817) 3.137 4.162 ( 3.291 6.510 -1.785) 7.510 4.162 ( 3.291 6.510 1.785) 7.510 4.210 ( 3.518 4.093 -1.750) 5.674 4.210 ( 3.518 4.093 1.750) 5.674 4.356 ( 1.990 8.648 -1.177) 8.952 4.356 ( 1.990 8.648 1.177) 8.952 4.603 ( -2.382 7.020 -2.957) 7.981 4.603 ( -2.382 7.020 2.957) 7.981 5.265 ( 0.002 1.893 -1.247) 2.267 5.265 ( 0.002 1.893 1.247) 2.267 5.319 ( 0.073 -0.755 -1.124) 1.356 5.319 ( 0.073 -0.755 1.124) 1.356 5.624 ( 0.165 -4.008 -0.686) 4.070 5.624 ( 0.165 -4.008 0.686) 4.070 5.789 ( -0.223 -7.287 -2.314) 7.649 5.789 ( -0.223 -7.287 2.314) 7.649 6.244 ( 1.210 -4.264 -0.886) 4.520 6.244 ( 1.210 -4.264 0.886) 4.520 6.335 ( -0.457 -6.288 -1.319) 6.441 6.335 ( -0.457 -6.288 1.319) 6.441 6.804 ( -0.696 8.449 -0.264) 8.482 6.804 ( -0.696 8.449 0.264) 8.482 6.906 ( -0.371 6.111 -0.689) 6.161 6.906 ( -0.371 6.111 0.689) 6.161 6.994 ( 4.397 6.913 -1.535) 8.336 6.994 ( 4.397 6.913 1.535) 8.336 7.149 ( -2.214 5.454 -0.992) 5.969 7.149 ( -2.214 5.454 0.992) 5.969 7.441 ( -0.075 -1.123 -2.650) 2.879 7.441 ( -0.075 -1.123 2.650) 2.879 7.478 ( -1.054 -0.604 -2.133) 2.455 7.478 ( -1.054 -0.604 2.133) 2.455 7.720 ( 1.052 -0.105 -0.332) 1.108 7.720 ( 1.052 -0.105 0.332) 1.108 7.906 ( -1.843 -3.842 -1.639) 4.565 7.906 ( -1.843 -3.842 1.639) 4.565 8.180 ( 2.610 3.340 -3.588) 5.554 8.180 ( 2.610 3.340 3.588) 5.554 8.295 ( -2.219 3.392 -5.480) 6.816 8.295 ( -2.219 3.392 5.480) 6.816 8.787 ( 0.189 -4.398 -0.394) 4.420 8.787 ( 0.189 -4.398 0.394) 4.420 8.856 ( 0.006 -4.946 -0.925) 5.032 8.856 ( 0.006 -4.946 0.925) 5.032 ======================= Grid point 174 (57/63) ======================= q-point: (-0.50 0.33 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 55 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.662 ( 0.000 12.638 0.000) 12.638 1.662 ( 0.000 12.638 0.000) 12.638 1.833 ( 0.000 10.552 0.000) 10.552 1.833 ( 0.000 10.552 0.000) 10.552 1.985 ( 0.000 10.552 -0.000) 10.552 1.985 ( 0.000 10.552 0.000) 10.552 2.127 ( -0.000 7.289 0.000) 7.289 2.127 ( 0.000 7.289 0.000) 7.289 2.249 ( 0.000 8.375 -0.000) 8.375 2.249 ( 0.000 8.375 0.000) 8.375 2.384 ( 0.000 6.487 -0.000) 6.487 2.384 ( 0.000 6.487 0.000) 6.487 2.509 ( 0.000 -0.753 -0.000) 0.753 2.509 ( 0.000 -0.753 0.000) 0.753 2.607 ( 0.000 5.970 0.000) 5.970 2.607 ( 0.000 5.970 0.000) 5.970 2.785 ( 0.000 0.671 -0.000) 0.671 2.785 ( 0.000 0.671 -0.000) 0.671 2.828 ( 0.000 -1.348 0.000) 1.348 2.828 ( 0.000 -1.348 0.000) 1.348 3.075 ( 0.000 0.362 -0.000) 0.362 3.075 ( 0.000 0.362 0.000) 0.362 3.122 ( 0.000 3.151 -0.000) 3.151 3.122 ( -0.000 3.151 0.000) 3.151 3.141 ( -0.000 5.076 -0.000) 5.076 3.141 ( 0.000 5.076 0.000) 5.076 3.207 ( 0.000 3.916 -0.000) 3.916 3.207 ( 0.000 3.916 0.000) 3.916 3.337 ( 0.000 -0.393 0.000) 0.393 3.337 ( 0.000 -0.393 0.000) 0.393 3.406 ( 0.000 -3.149 -0.000) 3.149 3.406 ( -0.000 -3.149 0.000) 3.149 3.527 ( 0.000 1.850 -0.000) 1.850 3.527 ( 0.000 1.850 0.000) 1.850 3.632 ( 0.000 2.985 0.000) 2.985 3.632 ( 0.000 2.985 0.000) 2.985 3.935 ( -0.000 2.623 -0.000) 2.623 3.935 ( -0.000 2.623 0.000) 2.623 3.945 ( 0.000 8.548 -0.000) 8.548 3.945 ( 0.000 8.548 0.000) 8.548 4.190 ( 0.000 8.583 -0.000) 8.583 4.190 ( 0.000 8.583 0.000) 8.583 4.242 ( -0.000 2.011 -0.000) 2.011 4.242 ( 0.000 2.011 0.000) 2.011 4.406 ( 0.000 7.916 0.000) 7.916 4.406 ( 0.000 7.916 0.000) 7.916 4.562 ( 0.000 6.026 0.000) 6.026 4.562 ( -0.000 6.026 0.000) 6.026 5.265 ( 0.000 1.792 0.000) 1.792 5.265 ( 0.000 1.792 0.000) 1.792 5.320 ( 0.000 -0.935 -0.000) 0.935 5.320 ( 0.000 -0.935 0.000) 0.935 5.626 ( 0.000 -4.148 0.000) 4.148 5.626 ( 0.000 -4.148 0.000) 4.148 5.786 ( 0.000 -7.030 0.000) 7.030 5.786 ( 0.000 -7.030 0.000) 7.030 6.261 ( 0.000 -4.800 -0.000) 4.800 6.261 ( 0.000 -4.800 0.000) 4.800 6.328 ( 0.000 -5.994 0.000) 5.994 6.328 ( 0.000 -5.994 0.000) 5.994 6.797 ( 0.000 8.777 0.000) 8.777 6.797 ( 0.000 8.777 0.000) 8.777 6.902 ( 0.000 6.023 0.000) 6.023 6.902 ( 0.000 6.023 0.000) 6.023 7.083 ( -0.000 6.018 -0.000) 6.018 7.083 ( 0.000 6.018 0.000) 6.018 7.085 ( 0.000 6.047 -0.000) 6.047 7.085 ( 0.000 6.047 0.000) 6.047 7.440 ( 0.000 -0.737 0.000) 0.737 7.440 ( 0.000 -0.737 0.000) 0.737 7.464 ( 0.000 -1.298 -0.000) 1.298 7.464 ( 0.000 -1.298 -0.000) 1.298 7.734 ( 0.000 -0.239 0.000) 0.239 7.734 ( 0.000 -0.239 0.000) 0.239 7.883 ( 0.000 -2.740 -0.000) 2.740 7.883 ( 0.000 -2.740 0.000) 2.740 8.238 ( 0.000 2.697 -0.000) 2.697 8.238 ( 0.000 2.697 0.000) 2.697 8.240 ( -0.000 3.466 -0.000) 3.466 8.240 ( -0.000 3.466 0.000) 3.466 8.789 ( 0.000 -4.355 0.000) 4.355 8.789 ( 0.000 -4.355 0.000) 4.355 8.856 ( 0.000 -4.940 -0.000) 4.940 8.856 ( 0.000 -4.940 0.000) 4.940 ======================= Grid point 180 (58/63) ======================= q-point: ( 0.00 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.958 ( 0.000 3.771 -0.358) 3.788 1.958 ( 0.000 3.771 0.358) 3.788 2.034 ( 0.000 5.302 -2.010) 5.670 2.034 ( 0.000 5.302 2.010) 5.670 2.142 ( 0.000 9.636 -2.465) 9.946 2.142 ( 0.000 9.636 2.465) 9.946 2.211 ( 0.000 4.417 -1.538) 4.678 2.211 ( 0.000 4.417 1.538) 4.678 2.324 ( 0.000 5.723 -1.418) 5.896 2.324 ( 0.000 5.723 1.418) 5.896 2.354 ( 0.000 0.681 -3.983) 4.041 2.354 ( 0.000 0.681 3.983) 4.041 2.524 ( 0.000 -1.459 -1.022) 1.781 2.524 ( 0.000 -1.459 1.022) 1.781 2.655 ( 0.000 -1.678 -3.303) 3.705 2.655 ( 0.000 -1.678 3.303) 3.705 2.817 ( 0.000 8.459 -5.866) 10.294 2.817 ( 0.000 8.459 5.866) 10.294 2.903 ( 0.000 2.246 -2.780) 3.574 2.903 ( 0.000 2.246 2.780) 3.574 2.972 ( 0.000 -0.228 -2.281) 2.292 2.972 ( 0.000 -0.228 2.281) 2.292 3.139 ( 0.000 0.681 -4.094) 4.150 3.139 ( 0.000 0.681 4.094) 4.150 3.201 ( 0.000 -3.220 -6.025) 6.832 3.201 ( 0.000 -3.220 6.025) 6.832 3.267 ( 0.000 0.989 -1.430) 1.739 3.267 ( 0.000 0.989 1.430) 1.739 3.346 ( 0.000 -0.385 -0.593) 0.707 3.346 ( 0.000 -0.385 0.593) 0.707 3.488 ( 0.000 0.551 -0.555) 0.783 3.488 ( 0.000 0.551 0.555) 0.783 3.584 ( 0.000 4.230 -3.895) 5.749 3.584 ( 0.000 4.230 3.895) 5.749 3.792 ( 0.000 -4.391 -3.464) 5.593 3.792 ( 0.000 -4.391 3.464) 5.593 3.887 ( 0.000 -0.564 -4.836) 4.869 3.887 ( 0.000 -0.564 4.836) 4.869 4.054 ( 0.000 2.157 -1.860) 2.848 4.054 ( 0.000 2.157 1.860) 2.848 4.101 ( 0.000 2.031 -1.568) 2.566 4.101 ( 0.000 2.031 1.568) 2.566 4.400 ( 0.000 10.071 -1.110) 10.132 4.400 ( 0.000 10.071 1.110) 10.132 4.488 ( 0.000 5.662 -0.111) 5.663 4.488 ( 0.000 5.662 0.111) 5.663 4.738 ( 0.000 3.592 -1.856) 4.044 4.738 ( 0.000 3.592 1.856) 4.044 5.285 ( 0.000 0.060 -1.240) 1.242 5.285 ( 0.000 0.060 1.240) 1.242 5.346 ( 0.000 2.778 -0.841) 2.902 5.346 ( 0.000 2.778 0.841) 2.902 5.574 ( 0.000 -0.918 -0.366) 0.988 5.574 ( 0.000 -0.918 0.366) 0.988 5.667 ( 0.000 -5.190 -2.331) 5.689 5.667 ( 0.000 -5.190 2.331) 5.689 6.174 ( 0.000 -1.892 -0.863) 2.080 6.174 ( 0.000 -1.892 0.863) 2.080 6.231 ( 0.000 -4.316 -1.357) 4.525 6.231 ( 0.000 -4.316 1.357) 4.525 6.941 ( 0.000 4.675 -0.085) 4.676 6.941 ( 0.000 4.675 0.085) 4.676 7.003 ( 0.000 3.041 -0.832) 3.153 7.003 ( 0.000 3.041 0.832) 3.153 7.054 ( 0.000 4.117 -0.222) 4.123 7.054 ( 0.000 4.117 0.222) 4.123 7.261 ( 0.000 4.041 -0.377) 4.059 7.261 ( 0.000 4.041 0.377) 4.059 7.413 ( 0.000 -1.694 -2.336) 2.885 7.413 ( 0.000 -1.694 2.336) 2.885 7.471 ( 0.000 -1.490 -1.103) 1.854 7.471 ( 0.000 -1.490 1.103) 1.854 7.732 ( 0.000 2.077 -0.113) 2.080 7.732 ( 0.000 2.077 0.113) 2.080 7.848 ( 0.000 -3.239 -2.112) 3.867 7.848 ( 0.000 -3.239 2.112) 3.867 8.205 ( 0.000 1.641 -0.987) 1.915 8.205 ( 0.000 1.641 0.987) 1.915 8.359 ( 0.000 0.952 -2.534) 2.707 8.359 ( 0.000 0.952 2.534) 2.707 8.725 ( 0.000 -1.611 -0.173) 1.620 8.725 ( 0.000 -1.611 0.173) 1.620 8.774 ( 0.000 -3.371 -0.585) 3.422 8.774 ( 0.000 -3.371 0.585) 3.422 ======================= Grid point 182 (59/63) ======================= q-point: ( 0.25 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 72 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.922 ( -3.125 7.022 -1.639) 7.859 1.922 ( -3.125 7.022 1.639) 7.859 1.996 ( -2.332 5.469 -1.287) 6.083 1.996 ( -2.332 5.469 1.287) 6.083 2.134 ( 2.521 7.051 -0.569) 7.510 2.134 ( 2.521 7.051 0.569) 7.510 2.276 ( -1.343 6.431 -3.115) 7.271 2.276 ( -1.343 6.431 3.115) 7.271 2.327 ( 1.569 0.655 -2.918) 3.377 2.327 ( 1.569 0.655 2.918) 3.377 2.370 ( 1.908 0.438 -7.030) 7.297 2.370 ( 1.908 0.438 7.030) 7.297 2.537 ( 2.066 2.102 -2.876) 4.118 2.537 ( 2.066 2.102 2.876) 4.118 2.678 ( 1.843 -0.956 -2.564) 3.300 2.678 ( 1.843 -0.956 2.564) 3.300 2.836 ( 1.367 7.862 -5.778) 9.852 2.836 ( 1.367 7.862 5.778) 9.852 2.859 ( -2.592 2.145 -3.811) 5.084 2.859 ( -2.592 2.145 3.811) 5.084 3.014 ( 3.468 0.172 -3.860) 5.192 3.014 ( 3.468 0.172 3.860) 5.192 3.150 ( 0.545 0.800 -4.246) 4.355 3.150 ( 0.545 0.800 4.246) 4.355 3.193 ( -0.788 -3.253 -5.826) 6.719 3.193 ( -0.788 -3.253 5.826) 6.719 3.249 ( -1.084 0.055 -2.049) 2.318 3.249 ( -1.084 0.055 2.049) 2.318 3.336 ( -0.643 0.698 -0.549) 1.097 3.336 ( -0.643 0.698 0.549) 1.097 3.471 ( -6.197 -0.470 -1.527) 6.399 3.471 ( -6.197 -0.470 1.527) 6.399 3.554 ( 0.021 2.594 -2.470) 3.582 3.554 ( 0.021 2.594 2.470) 3.582 3.686 ( -5.213 -1.878 -1.729) 5.804 3.686 ( -5.213 -1.878 1.729) 5.804 3.905 ( 2.696 0.171 -0.730) 2.798 3.905 ( 2.696 0.171 0.730) 2.798 4.054 ( -3.084 0.265 -1.405) 3.400 4.054 ( -3.084 0.265 1.405) 3.400 4.202 ( 8.452 1.652 -2.870) 9.078 4.202 ( 8.452 1.652 2.870) 9.078 4.401 ( -1.196 9.808 -2.443) 10.179 4.401 ( -1.196 9.808 2.443) 10.179 4.517 ( 3.605 6.376 -1.888) 7.564 4.517 ( 3.605 6.376 1.888) 7.564 4.711 ( -2.715 4.055 -1.766) 5.190 4.711 ( -2.715 4.055 1.766) 5.190 5.291 ( 0.592 0.389 -0.832) 1.093 5.291 ( 0.592 0.389 0.832) 1.093 5.335 ( -1.094 2.103 -0.741) 2.483 5.335 ( -1.094 2.103 0.741) 2.483 5.574 ( -0.030 -0.992 -0.294) 1.035 5.574 ( -0.030 -0.992 0.294) 1.035 5.666 ( -0.032 -5.204 -1.665) 5.464 5.666 ( -0.032 -5.204 1.665) 5.464 6.181 ( 0.669 -2.077 -0.794) 2.322 6.181 ( 0.669 -2.077 0.794) 2.322 6.229 ( -0.147 -4.214 -1.132) 4.366 6.229 ( -0.147 -4.214 1.132) 4.366 6.937 ( -0.198 5.092 -0.141) 5.098 6.937 ( -0.198 5.092 0.141) 5.098 6.992 ( -0.560 2.711 -0.449) 2.805 6.992 ( -0.560 2.711 0.449) 2.805 7.100 ( 3.823 3.985 -0.982) 5.609 7.100 ( 3.823 3.985 0.982) 5.609 7.241 ( -2.078 4.075 -0.086) 4.576 7.241 ( -2.078 4.075 0.086) 4.576 7.413 ( 0.074 -1.665 -2.183) 2.746 7.413 ( 0.074 -1.665 2.183) 2.746 7.451 ( -1.660 -1.825 -1.284) 2.781 7.451 ( -1.660 -1.825 1.284) 2.781 7.744 ( 0.924 2.041 -0.264) 2.256 7.744 ( 0.924 2.041 0.264) 2.256 7.842 ( -0.533 -2.720 -1.581) 3.191 7.842 ( -0.533 -2.720 1.581) 3.191 8.226 ( 2.083 1.432 -1.510) 2.944 8.226 ( 2.083 1.432 1.510) 2.944 8.335 ( -2.314 0.967 -2.486) 3.531 8.335 ( -2.314 0.967 2.486) 3.531 8.728 ( 0.255 -1.571 -0.170) 1.601 8.728 ( 0.255 -1.571 0.170) 1.601 8.774 ( 0.022 -3.368 -0.420) 3.394 8.774 ( 0.022 -3.368 0.420) 3.394 ======================= Grid point 184 (60/63) ======================= q-point: (-0.50 0.42 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 54 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.884 ( 0.000 9.619 0.000) 9.619 1.884 ( 0.000 9.619 0.000) 9.619 1.974 ( 0.000 4.534 0.000) 4.534 1.974 ( 0.000 4.534 0.000) 4.534 2.196 ( -0.000 9.529 0.000) 9.529 2.196 ( 0.000 9.529 0.000) 9.529 2.221 ( -0.000 2.799 -0.000) 2.799 2.221 ( 0.000 2.799 0.000) 2.799 2.344 ( 0.000 2.512 -0.000) 2.512 2.344 ( 0.000 2.512 0.000) 2.512 2.380 ( 0.000 -4.051 -0.000) 4.051 2.380 ( 0.000 -4.051 0.000) 4.051 2.582 ( -0.000 4.964 0.000) 4.964 2.582 ( 0.000 4.964 -0.000) 4.964 2.697 ( 0.000 -0.654 -0.000) 0.654 2.697 ( 0.000 -0.654 0.000) 0.654 2.823 ( 0.000 4.854 -0.000) 4.854 2.823 ( 0.000 4.854 0.000) 4.854 2.862 ( 0.000 7.155 0.000) 7.155 2.862 ( 0.000 7.155 0.000) 7.155 3.093 ( 0.000 0.317 -0.000) 0.317 3.093 ( 0.000 0.317 0.000) 0.317 3.126 ( -0.000 -3.217 -0.000) 3.217 3.126 ( -0.000 -3.217 0.000) 3.217 3.183 ( 0.000 -1.691 -0.000) 1.691 3.183 ( 0.000 -1.691 0.000) 1.691 3.251 ( 0.000 -0.235 0.000) 0.235 3.251 ( 0.000 -0.235 0.000) 0.235 3.333 ( -0.000 -0.822 -0.000) 0.822 3.333 ( 0.000 -0.822 0.000) 0.822 3.336 ( 0.000 1.342 0.000) 1.342 3.336 ( 0.000 1.342 0.000) 1.342 3.579 ( 0.000 2.477 -0.000) 2.477 3.579 ( 0.000 2.477 0.000) 2.477 3.635 ( 0.000 -1.231 0.000) 1.231 3.635 ( 0.000 -1.230 0.000) 1.230 3.962 ( 0.000 0.235 -0.000) 0.235 3.962 ( 0.000 0.235 0.000) 0.235 3.992 ( -0.000 -1.464 -0.000) 1.464 3.992 ( -0.000 -1.464 0.000) 1.464 4.329 ( 0.000 5.250 -0.000) 5.250 4.329 ( 0.000 5.250 0.000) 5.250 4.345 ( -0.000 5.586 -0.000) 5.586 4.345 ( -0.000 5.586 0.000) 5.586 4.588 ( 0.000 8.800 0.000) 8.800 4.588 ( 0.000 8.800 0.000) 8.800 4.657 ( -0.000 3.662 0.000) 3.662 4.657 ( -0.000 3.662 0.000) 3.662 5.305 ( -0.000 1.847 0.000) 1.847 5.305 ( 0.000 1.847 0.000) 1.847 5.314 ( -0.000 0.289 -0.000) 0.289 5.314 ( 0.000 0.289 0.000) 0.289 5.574 ( 0.000 -1.065 0.000) 1.065 5.574 ( 0.000 -1.065 0.000) 1.065 5.666 ( 0.000 -5.220 0.000) 5.220 5.666 ( 0.000 -5.220 0.000) 5.220 6.191 ( 0.000 -2.276 -0.000) 2.276 6.191 ( 0.000 -2.276 -0.000) 2.276 6.227 ( 0.000 -4.098 0.000) 4.098 6.227 ( 0.000 -4.098 0.000) 4.098 6.936 ( -0.000 5.331 0.000) 5.331 6.936 ( 0.000 5.331 0.000) 5.331 6.986 ( 0.000 2.595 0.000) 2.595 6.986 ( 0.000 2.595 0.000) 2.595 7.178 ( -0.000 3.884 -0.000) 3.884 7.178 ( 0.000 3.884 0.000) 3.884 7.183 ( -0.000 3.975 -0.000) 3.975 7.183 ( 0.000 3.975 0.000) 3.975 7.418 ( -0.000 -1.505 0.000) 1.505 7.418 ( 0.000 -1.505 0.000) 1.505 7.428 ( 0.000 -2.207 -0.000) 2.207 7.428 ( 0.000 -2.207 -0.000) 2.207 7.755 ( 0.000 1.955 0.000) 1.955 7.755 ( 0.000 1.955 0.000) 1.955 7.835 ( 0.000 -2.182 -0.000) 2.182 7.835 ( 0.000 -2.182 0.000) 2.182 8.277 ( -0.000 1.210 -0.000) 1.210 8.277 ( 0.000 1.210 0.000) 1.210 8.281 ( -0.000 1.013 -0.000) 1.013 8.281 ( -0.000 1.013 0.000) 1.013 8.731 ( 0.000 -1.539 0.000) 1.539 8.731 ( 0.000 -1.539 0.000) 1.539 8.775 ( 0.000 -3.363 -0.000) 3.363 8.775 ( 0.000 -3.363 0.000) 3.363 ======================= Grid point 190 (61/63) ======================= q-point: ( 0.00 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 33 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 1.995 ( 0.000 0.000 -0.000) 0.000 1.995 ( 0.000 0.000 0.000) 0.000 2.078 ( 0.000 0.000 -0.000) 0.000 2.078 ( 0.000 0.000 0.000) 0.000 2.248 ( 0.000 0.000 0.000) 0.000 2.248 ( 0.000 0.000 0.000) 0.000 2.270 ( 0.000 0.000 0.000) 0.000 2.270 ( 0.000 0.000 -0.000) 0.000 2.341 ( 0.000 -0.000 -0.000) 0.000 2.341 ( 0.000 0.000 0.000) 0.000 2.380 ( 0.000 0.000 -0.000) 0.000 2.380 ( 0.000 0.000 0.000) 0.000 2.521 ( 0.000 0.000 0.000) 0.000 2.521 ( 0.000 0.000 0.000) 0.000 2.619 ( 0.000 0.000 0.000) 0.000 2.619 ( 0.000 0.000 0.000) 0.000 2.909 ( 0.000 0.000 -0.000) 0.000 2.909 ( 0.000 0.000 0.000) 0.000 2.932 ( 0.000 0.000 0.000) 0.000 2.932 ( 0.000 0.000 0.000) 0.000 3.030 ( 0.000 0.000 -0.000) 0.000 3.030 ( 0.000 0.000 0.000) 0.000 3.063 ( 0.000 -0.000 -0.000) 0.000 3.063 ( 0.000 -0.000 0.000) 0.000 3.182 ( 0.000 0.000 0.000) 0.000 3.182 ( 0.000 0.000 0.000) 0.000 3.296 ( 0.000 0.000 -0.000) 0.000 3.296 ( 0.000 0.000 0.000) 0.000 3.329 ( 0.000 -0.000 -0.000) 0.000 3.329 ( 0.000 0.000 0.000) 0.000 3.483 ( 0.000 0.000 0.000) 0.000 3.483 ( 0.000 0.000 0.000) 0.000 3.670 ( 0.000 0.000 0.000) 0.000 3.670 ( 0.000 0.000 0.000) 0.000 3.695 ( 0.000 -0.000 -0.000) 0.000 3.695 ( 0.000 0.000 -0.000) 0.000 3.890 ( 0.000 0.000 0.000) 0.000 3.890 ( 0.000 0.000 0.000) 0.000 4.059 ( 0.000 0.000 0.000) 0.000 4.059 ( 0.000 0.000 0.000) 0.000 4.133 ( 0.000 0.000 0.000) 0.000 4.133 ( 0.000 0.000 0.000) 0.000 4.508 ( 0.000 0.000 0.000) 0.000 4.508 ( 0.000 0.000 0.000) 0.000 4.544 ( 0.000 0.000 -0.000) 0.000 4.544 ( 0.000 0.000 0.000) 0.000 4.772 ( 0.000 0.000 0.000) 0.000 4.772 ( 0.000 0.000 0.000) 0.000 5.285 ( 0.000 0.000 0.000) 0.000 5.285 ( 0.000 0.000 0.000) 0.000 5.379 ( 0.000 0.000 0.000) 0.000 5.379 ( 0.000 0.000 0.000) 0.000 5.580 ( 0.000 0.000 -0.000) 0.000 5.580 ( 0.000 0.000 0.000) 0.000 5.601 ( 0.000 -0.000 -0.000) 0.000 5.601 ( 0.000 0.000 0.000) 0.000 6.157 ( 0.000 0.000 0.000) 0.000 6.157 ( 0.000 0.000 0.000) 0.000 6.185 ( 0.000 0.000 0.000) 0.000 6.185 ( 0.000 0.000 0.000) 0.000 6.988 ( 0.000 0.000 0.000) 0.000 6.988 ( 0.000 0.000 0.000) 0.000 7.032 ( 0.000 0.000 -0.000) 0.000 7.032 ( 0.000 0.000 0.000) 0.000 7.096 ( 0.000 0.000 -0.000) 0.000 7.096 ( 0.000 0.000 0.000) 0.000 7.309 ( 0.000 0.000 0.000) 0.000 7.309 ( 0.000 0.000 0.000) 0.000 7.389 ( 0.000 -0.000 0.000) 0.000 7.389 ( 0.000 0.000 0.000) 0.000 7.453 ( 0.000 0.000 0.000) 0.000 7.453 ( 0.000 0.000 0.000) 0.000 7.762 ( 0.000 0.000 0.000) 0.000 7.762 ( 0.000 0.000 0.000) 0.000 7.809 ( 0.000 0.000 0.000) 0.000 7.809 ( 0.000 0.000 0.000) 0.000 8.220 ( 0.000 0.000 -0.000) 0.000 8.220 ( 0.000 0.000 0.000) 0.000 8.366 ( 0.000 0.000 -0.000) 0.000 8.366 ( 0.000 0.000 0.000) 0.000 8.716 ( 0.000 -0.000 0.000) 0.000 8.716 ( 0.000 0.000 0.000) 0.000 8.734 ( 0.000 0.000 0.000) 0.000 8.734 ( 0.000 0.000 0.000) 0.000 ======================= Grid point 194 (62/63) ======================= q-point: ( 0.25 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 42 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.000 ( 0.248 0.000 -0.000) 0.248 2.000 ( 0.248 0.000 0.000) 0.248 2.036 ( -2.754 0.000 -0.000) 2.754 2.036 ( -2.754 0.000 0.000) 2.754 2.251 ( 0.524 0.000 -0.000) 0.524 2.251 ( 0.524 -0.000 0.000) 0.524 2.271 ( 0.151 0.000 -0.000) 0.151 2.271 ( 0.151 0.000 0.000) 0.151 2.349 ( -1.632 0.000 -0.000) 1.632 2.349 ( -1.632 0.000 0.000) 1.632 2.379 ( 1.003 0.000 -0.000) 1.003 2.379 ( 1.003 0.000 0.000) 1.003 2.575 ( 4.085 0.000 0.000) 4.085 2.575 ( 4.085 0.000 0.000) 4.085 2.644 ( 2.205 0.000 0.000) 2.205 2.644 ( 2.205 0.000 -0.000) 2.205 2.891 ( 0.704 0.000 0.000) 0.704 2.891 ( 0.704 0.000 0.000) 0.704 2.954 ( 1.933 0.000 0.000) 1.933 2.954 ( 1.933 0.000 0.000) 1.933 3.018 ( -1.190 0.000 -0.000) 1.190 3.018 ( -1.190 0.000 0.000) 1.190 3.116 ( 4.324 -0.000 -0.000) 4.324 3.116 ( 4.324 -0.000 0.000) 4.324 3.148 ( -4.114 0.000 -0.000) 4.114 3.148 ( -4.114 0.000 0.000) 4.114 3.274 ( -2.028 0.000 0.000) 2.028 3.274 ( -2.028 0.000 0.000) 2.028 3.330 ( 0.212 -0.000 0.000) 0.212 3.330 ( 0.212 0.000 0.000) 0.212 3.463 ( -5.086 0.000 -0.000) 5.086 3.463 ( -5.086 0.000 0.000) 5.086 3.592 ( -3.297 0.000 -0.000) 3.297 3.592 ( -3.297 0.000 0.000) 3.297 3.655 ( -1.571 -0.000 0.000) 1.571 3.655 ( -1.571 0.000 0.000) 1.571 3.909 ( 1.949 0.000 0.000) 1.949 3.909 ( 1.949 0.000 0.000) 1.949 4.043 ( -3.824 0.000 0.000) 3.824 4.043 ( -3.824 0.000 0.000) 3.824 4.223 ( 8.925 0.000 -0.000) 8.925 4.223 ( 8.925 0.000 0.000) 8.925 4.504 ( -4.045 0.000 -0.000) 4.045 4.504 ( -4.045 0.000 0.000) 4.045 4.579 ( 5.881 0.000 -0.000) 5.881 4.579 ( 5.881 0.000 0.000) 5.881 4.754 ( -2.012 0.000 0.000) 2.012 4.754 ( -2.012 0.000 0.000) 2.012 5.294 ( 0.955 0.000 0.000) 0.955 5.294 ( 0.955 0.000 0.000) 0.955 5.360 ( -1.732 0.000 0.000) 1.732 5.360 ( -1.732 0.000 0.000) 1.732 5.582 ( 0.199 -0.000 0.000) 0.199 5.582 ( 0.199 0.000 0.000) 0.199 5.597 ( -0.369 -0.000 0.000) 0.369 5.597 ( -0.369 0.000 -0.000) 0.369 6.164 ( 0.632 0.000 -0.000) 0.632 6.164 ( 0.632 0.000 0.000) 0.632 6.184 ( -0.174 0.000 0.000) 0.174 6.184 ( -0.174 0.000 0.000) 0.174 6.991 ( 0.332 0.000 0.000) 0.332 6.991 ( 0.332 0.000 0.000) 0.332 7.015 ( -1.015 0.000 0.000) 1.015 7.015 ( -1.015 0.000 0.000) 1.015 7.142 ( 3.790 0.000 -0.000) 3.790 7.142 ( 3.790 0.000 0.000) 3.790 7.289 ( -2.155 0.000 0.000) 2.155 7.289 ( -2.155 0.000 0.000) 2.155 7.390 ( 0.154 -0.000 0.000) 0.154 7.390 ( 0.154 0.000 0.000) 0.154 7.428 ( -1.965 0.000 0.000) 1.965 7.428 ( -1.965 0.000 0.000) 1.965 7.775 ( 1.087 0.000 -0.000) 1.087 7.775 ( 1.087 0.000 0.000) 1.087 7.806 ( -0.335 0.000 -0.000) 0.335 7.806 ( -0.335 0.000 0.000) 0.335 8.239 ( 1.913 0.000 -0.000) 1.913 8.239 ( 1.913 0.000 0.000) 1.913 8.342 ( -2.263 0.000 -0.000) 2.263 8.342 ( -2.263 0.000 0.000) 2.263 8.721 ( 0.417 -0.000 0.000) 0.417 8.721 ( 0.417 0.000 0.000) 0.417 8.733 ( -0.111 -0.000 0.000) 0.111 8.733 ( -0.111 0.000 0.000) 0.111 ======================= Grid point 198 (63/63) ======================= q-point: (-0.50 -0.50 -0.50) Boundary mean free path (millimeter): 1000.000 Mass variance parameters: 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 6.10e-05 1.25e-05 1.25e-05 1.25e-05 1.25e-05 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 Number of triplets: 32 Calculating Gamma of ph-isotope with tetrahedron method Frequency group velocity (x, y, z) |gv| 2.004 ( -0.072 -2.111 0.000) 2.112 2.004 ( -0.072 -2.111 0.000) 2.112 2.004 ( 0.072 2.111 -0.000) 2.112 2.004 ( 0.072 2.111 -0.000) 2.112 2.266 ( -0.144 -2.212 -0.000) 2.216 2.266 ( -0.144 -2.212 0.000) 2.216 2.266 ( 0.144 2.212 -0.000) 2.216 2.266 ( 0.144 2.212 0.000) 2.216 2.355 ( -1.158 -1.340 0.000) 1.771 2.355 ( -1.158 -1.340 0.000) 1.771 2.355 ( 1.158 1.340 0.000) 1.771 2.355 ( 1.158 1.340 0.000) 1.771 2.645 ( -0.986 -2.622 0.000) 2.801 2.645 ( -0.986 -2.622 0.000) 2.801 2.645 ( 0.986 2.622 0.000) 2.801 2.645 ( 0.986 2.622 0.000) 2.801 2.977 ( -0.934 -8.582 -0.000) 8.633 2.977 ( -0.934 -8.582 0.000) 8.633 2.977 ( 0.934 8.582 -0.000) 8.633 2.977 ( 0.934 8.582 0.000) 8.633 3.018 ( -3.156 -5.867 -0.000) 6.663 3.018 ( -3.156 -5.867 0.000) 6.663 3.018 ( 3.156 5.867 -0.000) 6.663 3.018 ( 3.156 5.867 0.000) 6.663 3.209 ( -2.702 -2.823 -0.000) 3.908 3.209 ( -2.702 -2.823 0.000) 3.908 3.209 ( 2.702 2.823 0.000) 3.908 3.209 ( 2.702 2.823 0.000) 3.908 3.352 ( -2.666 -0.264 0.000) 2.679 3.352 ( -2.666 -0.264 0.000) 2.679 3.352 ( 2.666 0.264 0.000) 2.679 3.352 ( 2.666 0.264 0.000) 2.679 3.612 ( -1.966 -0.710 -0.000) 2.090 3.612 ( -1.966 -0.710 0.000) 2.090 3.612 ( 1.966 0.710 0.000) 2.090 3.612 ( 1.966 0.710 0.000) 2.090 3.965 ( -3.426 -0.216 0.000) 3.433 3.965 ( -3.426 -0.216 0.000) 3.433 3.965 ( 3.426 0.216 0.000) 3.433 3.965 ( 3.426 0.216 0.000) 3.433 4.390 ( -7.314 -0.181 -0.000) 7.316 4.390 ( -7.314 -0.181 0.000) 7.316 4.390 ( 7.314 0.181 0.000) 7.316 4.390 ( 7.314 0.181 0.000) 7.316 4.689 ( -4.177 -0.578 0.000) 4.217 4.689 ( -4.177 -0.578 0.000) 4.217 4.689 ( 4.177 0.578 0.000) 4.217 4.689 ( 4.177 0.578 0.000) 4.217 5.322 ( -1.898 -0.008 0.000) 1.898 5.322 ( -1.898 -0.008 0.000) 1.898 5.322 ( 1.898 0.008 0.000) 1.898 5.322 ( 1.898 0.008 0.000) 1.898 5.588 ( -0.038 -2.548 -0.000) 2.549 5.588 ( -0.038 -2.548 0.000) 2.549 5.588 ( 0.038 2.548 0.000) 2.549 5.588 ( 0.038 2.549 0.000) 2.549 6.177 ( -0.165 -0.899 -0.000) 0.914 6.177 ( -0.165 -0.899 0.000) 0.914 6.177 ( 0.165 0.899 0.000) 0.914 6.177 ( 0.165 0.899 0.000) 0.914 7.000 ( -0.122 -1.245 0.000) 1.251 7.000 ( -0.122 -1.245 0.000) 1.251 7.000 ( 0.122 1.245 0.000) 1.251 7.000 ( 0.122 1.245 0.000) 1.251 7.224 ( -4.199 -0.032 -0.000) 4.199 7.224 ( -4.199 -0.032 0.000) 4.199 7.224 ( 4.199 0.032 -0.000) 4.199 7.224 ( 4.199 0.032 0.000) 4.199 7.399 ( -0.836 -0.073 -0.000) 0.839 7.399 ( -0.836 -0.073 0.000) 0.839 7.399 ( 0.836 0.073 0.000) 0.839 7.399 ( 0.836 0.073 0.000) 0.839 7.795 ( -0.166 -1.972 -0.000) 1.979 7.795 ( -0.166 -1.972 0.000) 1.979 7.795 ( 0.166 1.972 -0.000) 1.979 7.795 ( 0.166 1.972 0.000) 1.979 8.289 ( -2.907 -0.011 0.000) 2.907 8.289 ( -2.907 -0.011 0.000) 2.907 8.289 ( 2.907 0.011 -0.000) 2.907 8.289 ( 2.907 0.011 0.000) 2.907 8.729 ( -0.046 -1.203 0.000) 1.204 8.729 ( -0.046 -1.203 0.000) 1.204 8.729 ( 0.046 1.203 0.000) 1.204 8.729 ( 0.046 1.203 0.000) 1.204 =================== 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 3/16128 10.0 419.362 745.572 704.736 0.000 0.000 0.000 3/16128 20.0 54.486 150.349 82.446 0.000 0.000 0.000 3/16128 30.0 20.356 61.167 28.135 0.000 0.000 0.000 3/16128 40.0 11.460 35.158 15.319 0.000 0.000 0.000 3/16128 50.0 7.751 23.857 10.198 0.000 0.000 0.000 3/16128 60.0 5.787 17.791 7.538 0.000 0.000 0.000 3/16128 70.0 4.593 14.096 5.940 0.000 0.000 0.000 3/16128 80.0 3.799 11.648 4.888 0.000 0.000 0.000 3/16128 90.0 3.238 9.921 4.149 0.000 0.000 0.000 3/16128 100.0 2.822 8.645 3.605 0.000 0.000 0.000 3/16128 110.0 2.501 7.665 3.188 0.000 0.000 0.000 3/16128 120.0 2.247 6.891 2.859 0.000 0.000 0.000 3/16128 130.0 2.042 6.262 2.594 0.000 0.000 0.000 3/16128 140.0 1.871 5.742 2.374 0.000 0.000 0.000 3/16128 150.0 1.728 5.305 2.190 0.000 0.000 0.000 3/16128 160.0 1.605 4.931 2.034 0.000 0.000 0.000 3/16128 170.0 1.500 4.609 1.899 0.000 0.000 0.000 3/16128 180.0 1.407 4.327 1.781 0.000 0.000 0.000 3/16128 190.0 1.326 4.079 1.677 0.000 0.000 0.000 3/16128 200.0 1.254 3.858 1.585 0.000 0.000 0.000 3/16128 210.0 1.189 3.661 1.503 0.000 0.000 0.000 3/16128 220.0 1.131 3.483 1.430 0.000 0.000 0.000 3/16128 230.0 1.079 3.322 1.363 0.000 0.000 0.000 3/16128 240.0 1.031 3.176 1.302 0.000 0.000 0.000 3/16128 250.0 0.987 3.042 1.247 0.000 0.000 0.000 3/16128 260.0 0.947 2.920 1.196 0.000 0.000 0.000 3/16128 270.0 0.910 2.807 1.150 0.000 0.000 0.000 3/16128 280.0 0.876 2.702 1.107 0.000 0.000 0.000 3/16128 290.0 0.845 2.605 1.067 0.000 0.000 0.000 3/16128 300.0 0.816 2.515 1.030 0.000 0.000 0.000 3/16128 310.0 0.788 2.432 0.995 0.000 0.000 0.000 3/16128 320.0 0.763 2.353 0.963 0.000 0.000 0.000 3/16128 330.0 0.739 2.280 0.933 0.000 0.000 0.000 3/16128 340.0 0.717 2.211 0.904 0.000 0.000 0.000 3/16128 350.0 0.695 2.146 0.878 0.000 0.000 0.000 3/16128 360.0 0.676 2.085 0.852 0.000 0.000 0.000 3/16128 370.0 0.657 2.027 0.829 0.000 0.000 0.000 3/16128 380.0 0.639 1.973 0.806 0.000 0.000 0.000 3/16128 390.0 0.622 1.921 0.785 0.000 0.000 0.000 3/16128 400.0 0.606 1.872 0.765 0.000 0.000 0.000 3/16128 410.0 0.591 1.826 0.746 0.000 0.000 0.000 3/16128 420.0 0.577 1.781 0.728 0.000 0.000 0.000 3/16128 430.0 0.563 1.739 0.711 0.000 0.000 0.000 3/16128 440.0 0.550 1.699 0.694 0.000 0.000 0.000 3/16128 450.0 0.538 1.661 0.678 0.000 0.000 0.000 3/16128 460.0 0.526 1.624 0.663 0.000 0.000 0.000 3/16128 470.0 0.515 1.589 0.649 0.000 0.000 0.000 3/16128 480.0 0.504 1.556 0.635 0.000 0.000 0.000 3/16128 490.0 0.493 1.523 0.622 0.000 0.000 0.000 3/16128 500.0 0.483 1.493 0.609 0.000 0.000 0.000 3/16128 510.0 0.474 1.463 0.597 0.000 0.000 0.000 3/16128 520.0 0.464 1.434 0.586 0.000 0.000 0.000 3/16128 530.0 0.456 1.407 0.574 0.000 0.000 0.000 3/16128 540.0 0.447 1.381 0.564 0.000 0.000 0.000 3/16128 550.0 0.439 1.355 0.553 0.000 0.000 0.000 3/16128 560.0 0.431 1.331 0.543 0.000 0.000 0.000 3/16128 570.0 0.423 1.307 0.534 0.000 0.000 0.000 3/16128 580.0 0.416 1.285 0.524 0.000 0.000 0.000 3/16128 590.0 0.409 1.263 0.515 0.000 0.000 0.000 3/16128 600.0 0.402 1.241 0.507 0.000 0.000 0.000 3/16128 610.0 0.395 1.221 0.498 0.000 0.000 0.000 3/16128 620.0 0.389 1.201 0.490 0.000 0.000 0.000 3/16128 630.0 0.383 1.182 0.482 0.000 0.000 0.000 3/16128 640.0 0.377 1.163 0.475 0.000 0.000 0.000 3/16128 650.0 0.371 1.145 0.467 0.000 0.000 0.000 3/16128 660.0 0.365 1.128 0.460 0.000 0.000 0.000 3/16128 670.0 0.360 1.111 0.453 0.000 0.000 0.000 3/16128 680.0 0.354 1.094 0.447 0.000 0.000 0.000 3/16128 690.0 0.349 1.078 0.440 0.000 0.000 0.000 3/16128 700.0 0.344 1.063 0.434 0.000 0.000 0.000 3/16128 710.0 0.339 1.048 0.428 0.000 0.000 0.000 3/16128 720.0 0.334 1.033 0.422 0.000 0.000 0.000 3/16128 730.0 0.330 1.019 0.416 0.000 0.000 0.000 3/16128 740.0 0.325 1.005 0.410 0.000 0.000 0.000 3/16128 750.0 0.321 0.992 0.405 0.000 0.000 0.000 3/16128 760.0 0.317 0.979 0.399 0.000 0.000 0.000 3/16128 770.0 0.313 0.966 0.394 0.000 0.000 0.000 3/16128 780.0 0.309 0.953 0.389 0.000 0.000 0.000 3/16128 790.0 0.305 0.941 0.384 0.000 0.000 0.000 3/16128 800.0 0.301 0.929 0.379 0.000 0.000 0.000 3/16128 810.0 0.297 0.918 0.374 0.000 0.000 0.000 3/16128 820.0 0.293 0.907 0.370 0.000 0.000 0.000 3/16128 830.0 0.290 0.896 0.365 0.000 0.000 0.000 3/16128 840.0 0.286 0.885 0.361 0.000 0.000 0.000 3/16128 850.0 0.283 0.875 0.357 0.000 0.000 0.000 3/16128 860.0 0.280 0.864 0.353 0.000 0.000 0.000 3/16128 870.0 0.276 0.854 0.349 0.000 0.000 0.000 3/16128 880.0 0.273 0.845 0.345 0.000 0.000 0.000 3/16128 890.0 0.270 0.835 0.341 0.000 0.000 0.000 3/16128 900.0 0.267 0.826 0.337 0.000 0.000 0.000 3/16128 910.0 0.264 0.817 0.333 0.000 0.000 0.000 3/16128 920.0 0.261 0.808 0.330 0.000 0.000 0.000 3/16128 930.0 0.259 0.799 0.326 0.000 0.000 0.000 3/16128 940.0 0.256 0.791 0.322 0.000 0.000 0.000 3/16128 950.0 0.253 0.782 0.319 0.000 0.000 0.000 3/16128 960.0 0.250 0.774 0.316 0.000 0.000 0.000 3/16128 970.0 0.248 0.766 0.312 0.000 0.000 0.000 3/16128 980.0 0.245 0.758 0.309 0.000 0.000 0.000 3/16128 990.0 0.243 0.750 0.306 0.000 0.000 0.000 3/16128 1000.0 0.240 0.743 0.303 0.000 0.000 0.000 3/16128 Thermal conductivity related properties were written into "kappa-m4124.hdf5". Summary of calculation was written in "phono3py.yaml". -------------------------[time 2026-01-08 20:21:57]------------------------- _ ___ _ __ __| | / _ \ '_ \ / _` | | __/ | | | (_| | \___|_| |_|\__,_|